data_global

#=======================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author_name         'Professor W. Clegg'
_publ_contact_author_address
;
School of Natural Sciences (Chemistry)
University of Newcastle
Newcastle upon Tyne NE1 7RU
England
;
_publ_contact_author_phone        '0191 222 6649'
_publ_contact_author_fax          '0191 222 6929'
_publ_contact_author_email        w.clegg@ncl.ac.uk
_publ_requested_journal           'Acta Crystallographica E'
_publ_requested_category          EM
_publ_requested_coeditor_name     ?

_publ_contact_letter
;
#8 February 2007

Please consider this CIF submission for publication in Acta 
Crystallographica E as a new-style paper.  
All required files have been provided.

The manuscript has passed the checkcif tests and generates an acceptable 
printcif output.

Yours sincerely
Bill Clegg
;

#=======================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     2007-02-08
_journal_date_to_coeditor         ?
_journal_date_from_coeditor       2007-02-15
_journal_date_accepted            2007-02-15
_journal_date_printers_first      2007-02-15
_journal_date_printers_final      ?
_journal_date_proofs_out          2007-02-19
_journal_date_proofs_in           ?
_journal_coeditor_name            ?
_journal_coeditor_code            WN2117
_journal_paper_category          QM
_journal_coeditor_notes
; ?
;
_journal_techeditor_code          E070780
_iucr_compatibility_tag          ACTA95
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM               ACSEBH
_journal_name_full                'Acta Crystallographica, Section E'
_journal_year                     2007
_journal_volume                   63
_journal_issue                    03
_journal_page_first               m856
_journal_page_last                m856
_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?

#============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
<i>trans</i>-Bis(aniline-\k<i>N</i>)dichlorobis(ethanol-\k<i>O</i>)cobalt(II)
;

loop_
_publ_author_name
_publ_author_address
'Clegg, William'
;
School of Natural Sciences (Chemistry)
Newcastle University 
Newcastle upon Tyne NE1 7RU
England
;
'Martin, Nicola C.'
;
School of Natural Sciences (Chemistry)
Newcastle University 
Newcastle upon Tyne NE1 7RU
England
;

#=========================================================================

# 4. TEXT

_publ_section_abstract
;
The title compound, [CoCl~2~(C~6~H~7~N)~2~(C~2~H~6~O)~2~], was obtained
unintentionally as the product of an attempted synthesis of a
polycarboxylate-bridged network complex of cobalt(II) using aniline as a base
to deprotonate the organic acid. The molecule is centrosymmetric, so pairs of
equivalent ligands lie <i>trans</i> to each other in a slightly distorted
octahedral coordination geometry. Molecules are linked by O---H...Cl and
N---H...Cl hydrogen bonds involving all the potential donors, generating
sheets parallel to (001). The phenyl rings protrude on both sides of these
sheets and have normal hydrophobic contacts with each other, involving no
intercalation or stacking interactions.
;

_publ_section_comment
;
The molecule of the title complex, (I) (Fig. 1), is centrosymmetric, so pairs
of equivalent ligands lie <i>trans</i> to each other in a slightly distorted
octahedral coordination geometry, <i>cis</i> angles deviating from 90\% by
less than 4\%.

Molecules are linked by O---H...Cl and N---H...Cl hydrogen bonds involving all
potential donors, generating sheets parallel to (001), as shown in Fig. 2. The
phenyl rings protrude on both sides of these sheets and have normal
hydrophobic contacts with each other, involving no intercalation or stacking
interactions. 

The corresponding four-coordinate complex without ethanol has tetrahedral
geometry (Burrow <i>et al.</i>, 1997), with layers of molecules linked
by
N---H...Cl hydrogen bonds.
;

_publ_section_related_literature
; 
The corresponding four-coordinate complex without ethanol has tetrahedral 
geometry (Burrow et al., 1997), with layers of molecules linked by N---H...Cl
hydrogen bonds.
;

_publ_section_exptl_prep
;
The title compound was obtained unintentionally as the product of an attempted
synthesis of a polymeric network complex of cobalt with pyromellitic acid,
using vapour diffusion of aniline into an ethanol solution of cobalt(II)
chloride and pyromellitic acid at room temperature.
;

_publ_section_exptl_refinement
;
H atoms bonded to N and O atoms were located in a difference map and refined
with distance restraints of O---H = 0.84(2) and N---H = 0.87(2) \%A, and with
<i>U</i>~iso~(H) = 1.2<i>U</i>~eq~(N,O). Other H atoms were positioned
geometrically and refined using a riding model (including free rotation about
the ethanol C---C bond), 
with C---H = 0.95--0.99 \%A and 
with <i>U</i>~iso~(H) = 1.2
(1.5 for methyl groups) times <i>U</i>~eq~(C).
;

_publ_section_references
;
Bruker  (2001). <i>SMART</i> and <i>SAINT</i>. Bruker AXS Inc., Madison,
Wisconsin, USA.

Burrow, R. A., Horner, M., Lang, L. S., Neves, A. & Vencato, I. (1997).
<i>Z. Kristallogr. New Cryst. Struct.</i> <b>212</b>, 41--41.

Sheldrick, G. M. (2001). <i>SHELXTL</i>. Version 5.0. Bruker AXS Inc.,
Madison, Wisconsin, USA.

Sheldrick, G. M. (2004). <i>SADABS</i>. University of G\"ottingen,
Germany.
;


_publ_section_figure_captions
;
Fig. 1. The molecular structure of (I), with atom labels and 50% probability
displacement ellipsoids for non-H atoms.

Fig. 2. The packing of (I), viewed down the <i>c</i> axis, showing one layer of
molecules connected by O---H...Cl and N---H...Cl hydrogen bonds (dashed
lines). H atoms not involved in hydrogen bonding have been omitted.
;

_publ_section_table_legends
; 
Table 1. Selected geometric parameters (\%A, \%).

Table 2. Hydrogen bonding geometry (\%A, \%).
;
_publ_section_acknowledgements
;
The authors thank the EPSRC for financial support.
;

#==============================================================================

data_I

#==============================================================================

# 5. GENERAL AND CHEMICAL DATA

_audit_creation_method            SHELXL97


_chemical_name_systematic
;
trans-Bis(aniline-\kN)dichlorobis(ethanol-\kO)cobalt(II)
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_compound_source         ?
_chemical_formula_iupac           '[Co Cl2 (C6 H7 N)2 (C2 H6 O)2]'
_chemical_formula_moiety          'C16 H26 Cl2 Co N2 O2'
_chemical_formula_sum             'C16 H26 Cl2 Co N2 O2'
_chemical_formula_weight          408.22

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co'  'Co'   0.3494   0.9721
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    'P -1'

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    5.8166(16)
_cell_length_b                    6.8339(19)
_cell_length_c                    12.263(3)
_cell_angle_alpha                 87.642(5)
_cell_angle_beta                  81.726(5)
_cell_angle_gamma                 73.017(5)
_cell_volume                      461.3(2)
_cell_formula_units_Z             1
_cell_measurement_temperature     160(2)
_cell_measurement_reflns_used     2052
_cell_measurement_theta_min       3.12
_cell_measurement_theta_max       28.64

_exptl_crystal_description        block
_exptl_crystal_colour             pink
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.469
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              213
_exptl_absorpt_coefficient_mu     1.229
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.710
_exptl_absorpt_correction_T_max   0.950
_exptl_absorpt_process_details    '(SADABS; Sheldrick, 2004)'

#==============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details
;
;

_diffrn_ambient_temperature       160(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method        'thin-slice \w'
_diffrn_detector_area_resol_mean  8.192
_diffrn_standards_number          0
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             2296
_diffrn_reflns_av_R_equivalents   0.0271
_diffrn_reflns_av_sigmaI/netI     0.0480
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max        7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max        14
_diffrn_reflns_theta_min          1.68
_diffrn_reflns_theta_max          25.00
_reflns_number_total              1583
_reflns_number_gt                 1278
_reflns_threshold_expression      I>2\s(I)

_computing_data_collection        'SMART (Bruker, 2001)'
_computing_cell_refinement        'SAINT (Bruker, 2001)'
_computing_data_reduction         'SAINT'
_computing_structure_solution     'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement    SHELXTL
_computing_molecular_graphics      SHELXTL
_computing_publication_material   'SHELXTL and local programs'

#==============================================================================

# 8. REFINEMENT DATA

_refine_special_details
;
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'w = 1/[\s^2^(Fo^2^)+(0.0677P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          1583
_refine_ls_number_parameters      116
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.0509
_refine_ls_R_factor_gt            0.0401
_refine_ls_wR_factor_ref          0.1050
_refine_ls_wR_factor_gt           0.1004
_refine_ls_goodness_of_fit_ref    1.028
_refine_ls_restrained_S_all       1.027
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_diffrn_measured_fraction_theta_max    0.983
_diffrn_reflns_theta_full              25.00
_diffrn_measured_fraction_theta_full   0.983
_refine_diff_density_max          0.819
_refine_diff_density_min         -0.948

#==============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Co Co 0.5000 0.5000 0.5000 0.0127(2) Uani 1 2 d S . .
Cl Cl 0.26740(13) 0.26735(11) 0.45695(6) 0.0178(2) Uani 1 1 d . . .
O O 0.2256(4) 0.5979(3) 0.63639(18) 0.0165(5) Uani 1 1 d D . .
H1O H 0.095(4) 0.608(5) 0.613(3) 0.020 Uiso 1 1 d D . .
C1 C 0.2075(6) 0.7554(5) 0.7133(3) 0.0215(8) Uani 1 1 d . . .
H1A H 0.1462 0.8907 0.6787 0.026 Uiso 1 1 calc R . .
H1B H 0.3710 0.7442 0.7319 0.026 Uiso 1 1 calc R . .
C2 C 0.0399(7) 0.7412(6) 0.8177(3) 0.0291(9) Uani 1 1 d . . .
H2A H -0.1218 0.7512 0.7995 0.044 Uiso 1 1 calc R . .
H2B H 0.0287 0.8532 0.8674 0.044 Uiso 1 1 calc R . .
H2C H 0.1041 0.6099 0.8539 0.044 Uiso 1 1 calc R . .
N N 0.2846(5) 0.7522(4) 0.4102(2) 0.0158(6) Uani 1 1 d D . .
H1C H 0.293(7) 0.860(3) 0.444(3) 0.019 Uiso 1 1 d D . .
H1D H 0.139(3) 0.743(5) 0.432(3) 0.019 Uiso 1 1 d D . .
C3 C 0.3387(6) 0.7559(4) 0.2928(3) 0.0153(7) Uani 1 1 d . . .
C4 C 0.5275(6) 0.8296(5) 0.2440(3) 0.0225(8) Uani 1 1 d . . .
H4 H 0.6184 0.8803 0.2885 0.027 Uiso 1 1 calc R . .
C5 C 0.5829(7) 0.8292(5) 0.1308(3) 0.0267(8) Uani 1 1 d . . .
H5 H 0.7112 0.8811 0.0979 0.032 Uiso 1 1 calc R . .
C6 C 0.4557(7) 0.7549(5) 0.0649(3) 0.0292(9) Uani 1 1 d . . .
H6 H 0.4958 0.7547 -0.0130 0.035 Uiso 1 1 calc R . .
C7 C 0.2666(7) 0.6797(5) 0.1139(3) 0.0274(8) Uani 1 1 d . . .
H7 H 0.1777 0.6273 0.0692 0.033 Uiso 1 1 calc R . .
C8 C 0.2086(6) 0.6813(5) 0.2273(3) 0.0209(8) Uani 1 1 d . . .
H8 H 0.0789 0.6311 0.2603 0.025 Uiso 1 1 calc R . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Co 0.0061(3) 0.0094(3) 0.0209(4) -0.0010(2) -0.0035(2) 0.0015(2)
Cl 0.0090(4) 0.0140(4) 0.0297(5) -0.0037(3) -0.0050(3) -0.0008(3)
O 0.0090(12) 0.0161(11) 0.0240(13) -0.0030(9) -0.0058(10) -0.0006(9)
C1 0.0161(18) 0.0168(17) 0.031(2) -0.0049(14) -0.0039(15) -0.0030(14)
C2 0.029(2) 0.0248(19) 0.031(2) -0.0067(16) 0.0007(17) -0.0056(16)
N 0.0097(14) 0.0112(13) 0.0248(16) -0.0015(11) -0.0049(12) 0.0009(11)
C3 0.0124(17) 0.0069(14) 0.0227(17) 0.0009(12) -0.0032(13) 0.0036(12)
C4 0.0173(19) 0.0158(16) 0.035(2) 0.0042(14) -0.0069(15) -0.0046(14)
C5 0.0185(19) 0.0197(18) 0.036(2) 0.0078(15) 0.0019(16) 0.0002(15)
C6 0.030(2) 0.0197(18) 0.028(2) 0.0035(15) -0.0001(16) 0.0065(16)
C7 0.030(2) 0.0189(17) 0.032(2) -0.0043(15) -0.0120(16) -0.0016(15)
C8 0.0184(18) 0.0155(17) 0.0280(19) -0.0004(14) -0.0042(14) -0.0030(14)

#==============================================================================

# 10. GEOMETRY

_geom_special_details
;
 ?
;

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Co Cl 2.4836(9) . y
Co Cl 2.4835(9) 2_666 ?
Co O 2.120(2) . y
Co O 2.120(2) 2_666 ?
Co N 2.175(3) . y
Co N 2.175(3) 2_666 ?
O H1O 0.833(10) . ?
O C1 1.431(4) . ?
C1 H1A 0.990 . ?
C1 H1B 0.990 . ?
C1 C2 1.512(5) . ?
C2 H2A 0.980 . ?
C2 H2B 0.980 . ?
C2 H2C 0.980 . ?
N H1C 0.873(10) . ?
N H1D 0.869(10) . ?
N C3 1.431(4) . ?
C3 C4 1.388(5) . ?
C3 C8 1.382(5) . ?
C4 H4 0.950 . ?
C4 C5 1.378(5) . ?
C5 H5 0.950 . ?
C5 C6 1.372(6) . ?
C6 H6 0.950 . ?
C6 C7 1.396(6) . ?
C7 H7 0.950 . ?
C7 C8 1.383(5) . ?
C8 H8 0.950 . ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
Cl Co Cl 180 . 2_666 ?
Cl Co O 86.06(6) . . y
Cl Co O 86.06(7) 2_666 2_666 ?
Cl Co O 93.94(7) 2_666 . ?
Cl Co O 93.94(6) . 2_666 ?
Cl Co N 92.33(8) . . y
Cl Co N 87.67(8) 2_666 . ?
Cl Co N 92.33(8) 2_666 2_666 ?
Cl Co N 87.67(8) . 2_666 ?
O Co O 180 . 2_666 ?
O Co N 86.22(10) . . y
O Co N 93.78(10) 2_666 . ?
O Co N 86.22(10) 2_666 2_666 ?
O Co N 93.78(10) . 2_666 ?
N Co N 180 . 2_666 ?
Co O H1O 106(3) . . ?
Co O C1 126.4(2) . . ?
H1O O C1 113(3) . . ?
O C1 H1A 109.3 . . ?
O C1 H1B 109.3 . . ?
O C1 C2 111.8(3) . . ?
H1A C1 H1B 107.9 . . ?
H1A C1 C2 109.3 . . ?
H1B C1 C2 109.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Co N H1C 103(2) . . ?
Co N H1D 101(2) . . ?
Co N C3 118.62(19) . . ?
H1C N H1D 106(3) . . ?
H1C N C3 115(2) . . ?
H1D N C3 112(2) . . ?
N C3 C4 119.9(3) . . ?
N C3 C8 120.5(3) . . ?
C4 C3 C8 119.6(3) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(3) . . ?
H4 C4 C5 120.1 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(4) . . ?
H5 C5 C6 119.5 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.1(4) . . ?
H6 C6 C7 120.4 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.1(3) . . ?
H7 C7 C8 119.9 . . ?
C3 C8 C7 120.2(3) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
Cl Co O C1 -177.0(2) . . . . ?
Cl Co O C1 3.0(2) 2_666 . . . ?
N Co O C1 -84.4(2) . . . . ?
N Co O C1 95.6(2) 2_666 . . . ?
Co O C1 C2 -162.3(2) . . . . ?
Cl Co N C3 -79.7(2) . . . . ?
Cl Co N C3 100.3(2) 2_666 . . . ?
O Co N C3 -165.6(2) . . . . ?
O Co N C3 14.4(2) 2_666 . . . ?
Co N C3 C4 -81.7(3) . . . . ?
Co N C3 C8 96.5(3) . . . . ?
N C3 C4 C5 178.7(3) . . . . ?
C8 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
C5 C6 C7 C8 0.3(5) . . . . ?
N C3 C8 C7 -178.1(3) . . . . ?
C4 C3 C8 C7 0.2(5) . . . . ?
C6 C7 C8 C3 -0.5(5) . . . . ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_site_symmetry_A
 _geom_hbond_publ_flag
O H1O Cl  0.833(10) 2.306(14) 3.114(2) 163(3) 2_566 y
N H1C Cl  0.873(10) 2.756(18) 3.560(3) 154(3) 1_565 y
N H1D Cl  0.869(10) 2.574(13) 3.422(3) 165(3) 2_566 y

#=====================  End of CIF submission =================================






