Di-μ-acetato-μ-aqua-bis[acetatobis(1<i>H</i>-benzimidazole)cobalt(II)]
Zimmermann, Iwan; Keene, Tony D.; Neels, Antonia; Decurtins, Silvio; Acta Crystallographica Section E 64 (2008) m845–m846; doi:10.1107/S1600536808015596

data_2218533
_publ_section_title
;
 Di-\m-acetato-\m-aqua-bis[acetatobis(1<i>H</i>-benzimidazole)cobalt(II)]
;
_journal_coeditor_code           SI2092
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m845
_journal_page_last               m846
_journal_paper_doi               10.1107/S1600536808015596
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co2 (C2 H3 O2)4 (C7 H6 N2)4 (H2 O)]'
_chemical_formula_moiety         'C36 H38 Co2 N8 O9'
_chemical_formula_sum            'C36 H38 Co2 N8 O9'
_chemical_formula_weight         844.6
_chemical_name_systematic
;
Di-\m-acetato-\m-aqua-bis[acetatobis(1H-benzimidazole)cobalt(II)]
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.663(4)
_cell_length_b                   8.8101(18)
_cell_length_c                   22.727(5)
_cell_measurement_reflns_used    15135
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      1.79
_cell_volume                     3736.8(14)
_computing_cell_refinement       'CELL in IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'EXPOSE in IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'INTEGRATE in IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenberg, 1999)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24157
_diffrn_reflns_theta_full        29.27
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULscanABS in PLATON03; Spek, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.573
_refine_ls_abs_structure_details 'Flack (1983), 2433 Friedel pairs'
_refine_ls_abs_structure_Flack   0.006(12)
_refine_ls_extinction_coef       0.00058(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         5048
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                3698
_reflns_number_total             5048
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2092.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3736.7(13)
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               2218533
_cod_database_fobs_code          2218533