catena-Poly[[[diaqua-(1,10-phenanthroline-κ(2) N,N')cobalt(II)]-μ-1H-benzimidazole-5,6-dicarboxyl-ato-κ(2) N (3):O (6)] sesquihydrate}.
Xu, Dong-Bo; Fang, Yu; Jiang, De-Li; Zhu, Yu; Chen, Min; Acta crystallographica. Section E, Structure reports online 68 (2012) m1440–1; doi:10.1107/S1600536812043760

data_2311114
_publ_section_title
;
 catena-Poly[[[diaqua-(1,10-phenanthroline-\k(2)
 N,N')cobalt(II)]-\m-1H-benzimidazole-5,6-dicarboxyl-ato-\k(2) N (3):O
 (6)] sesquihydrate}.
;
_journal_coeditor_code           ZQ2183
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              m1440
_journal_page_last               1
_journal_paper_doi               10.1107/S1600536812043760
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Co (C9 H4 N2 O4) (C12 H8 N2) (H2 O)2], 1.5H2 O'
_chemical_formula_moiety         'C21 H16 Co N4 O6, 1.5(H2 O)'
_chemical_formula_sum            'C21 H19 Co N4 O7.5'
_chemical_formula_weight         506.33
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaqua(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')cobalt(II)]-\m-1<i>H</i>-benzimidazole-5,6-
dicarboxylato-\k^2^<i>N</i>^3^:<i>O</i>^6^] sesquihydrate}
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL (Sheldrick, 2008)'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.109(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7250(11)
_cell_length_b                   11.3956(13)
_cell_length_c                   19.296(2)
_cell_measurement_reflns_used    4850
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     2082.7(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17888
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4796
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+1.1164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                3761
_reflns_number_total             4797
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2183sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C21 H19 Co1 N4 O7.5'
_cod_database_code               2311114