H···Br hydrogen bonding in <i>trans</i>-bis(acetonitrile-<i>N</i>)tetraaquacobalt(II) dibromide
Depree, Craig V.; Ainscough, Eric W.; Brodie, Andrew M.; Gainsford, Graeme J.; Lensink, Cornelis; Acta Crystallographica Section C 56 (2000) 17–18; doi:10.1107/S0108270199012159

data_2010586
_publ_section_title
;
 H&#x00B7;&#x00B7;&#x00B7;Br hydrogen bonding in
 <i>trans</i>-bis(acetonitrile-<i>N</i>)tetraaquacobalt(II) dibromide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              17
_journal_page_last               18
_journal_paper_doi               10.1107/S0108270199012159
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Co (CH3 CN)2 (H2 O)4 ]Br2 '
_chemical_formula_moiety         'C4 H14 Co1 N2 O4 2+, 2Br-'
_chemical_formula_sum            'C4 H14 Br2 Co N2 O4'
_chemical_formula_weight         372.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(8)
_cell_angle_beta                 111.370(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.843(4)
_cell_length_b                   12.553(7)
_cell_length_c                   8.076(5)
_cell_measurement_temperature    158(2)
_cell_volume                     646.0(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction
'SAINT  (Siemens, 1994) and SADABS (Sheldrick, 1996)'
_computing_molecular_graphics
;WINGX (Farrugia, 1998), ORTEP-3  (Farrugia, 1997) and
PLATON (Spek, 1990)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_measured_fraction_theta_full .988
_diffrn_measured_fraction_theta_max .988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0562
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4724
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    7.502
_exptl_absorpt_correction_T_max  .301
_exptl_absorpt_correction_T_min  .151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[SAINT (Siemens, 1994) and  SADABS (Sheldrick, 1996)]'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             362
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .16
_refine_diff_density_max         1.050
_refine_diff_density_min         -.523
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .904
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .904
_refine_ls_R_factor_all          .0615
_refine_ls_R_factor_gt           .0384
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0515P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0869
_reflns_number_gt                925
_reflns_number_total             1313
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1257.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (23
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        646.0(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C4 H14 Br2 Co1 N2 O4'
_cod_database_code               2010586