<i>catena</i>-Poly[[diaqua[(<i>Z</i>)-3-(1<i>H</i>-benzimidazol-2-yl)prop-2-enoato-κ^2^<i>N</i>,<i>O</i>]cobalt(II)]-μ-(<i>Z</i>)-3-(1<i>H</i>-benzimidazol-2-yl)prop-2-enoato-κ^2^<i>O</i>:<i>O</i>']
Zeng, Ming-Hua; Zhou, Yan-Ling; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) m2099–m2100; doi:10.1107/S1600536806030340

data_2210186
_publ_section_title
<i>catena</i>-Poly[[diaqua[(<i>Z</i>)-3-(1<i>H</i>-benzimidazol-2-yl)prop-2-enoato-\k^2^<i>N</i>,<i>O</i>]cobalt(II)]-\m-(<i>Z</i>)-3-(1<i>H</i>-benzimidazol-2-yl)prop-2-enoato-\k^2^<i>O</i>:<i>O</i>']
_journal_coeditor_code           CV2086
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2099
_journal_page_last               m2100
_journal_paper_doi               10.1107/S1600536806030340
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C10 H7 N2 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H18 Co N4 O6'
_chemical_formula_sum            'C20 H18 Co N4 O6'
_chemical_formula_weight         469.31
_chemical_name_systematic
;
catena-Poly[[diaqua[(Z)-3-(1H-benzimidazol-2-yl)prop-2-enoato-
\k^2^N,O]cobalt(II)]-\m-(Z)-3-(1H-benzimidazol-2-yl)prop-2-enoato-\k^2^O:O']
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9808(5)
_cell_length_b                   12.1341(7)
_cell_length_c                   17.8730(10)
_cell_measurement_reflns_used    6327
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.3
_cell_volume                     1947.69(19)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14505
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.242
_refine_ls_abs_structure_details 'Flack (1983), with 1835 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.020(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3814
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+0.2415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.064
_refine_ls_wR_factor_ref         0.068
_reflns_number_gt                3325
_reflns_number_total             3814
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2086.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1947.7(2)
_cod_database_code               2210186
_cod_database_fobs_code          2210186