Poly[[cobalt(II)-di-μ~3~-3,5-diaminobenzoato-κ^3^<i>N</i>:<i>N</i>':<i>O</i>] monohydrate]
You-Huan Wei; An-Zhi Tan; Zi-Lu Chen; Fu-Pei Liang; Rui-Xiang Hu; Acta Crystallographica Section C 61 (2005) m453–m455; doi:10.1107/S0108270105028349

data_2015164
_publ_section_title
;Poly[[cobalt(II)-di-\m~3~-3,5-diaminobenzoato-\k^3^<i>N</i>:<i>N</i>':<i>O</i>]
 monohydrate]
;
_journal_coeditor_code           HJ1066
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m453
_journal_page_last               m455
_journal_paper_doi               10.1107/S0108270105028349
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C7 H7 N2 O2)2)] , H2 O'
_chemical_formula_moiety         'C14 H14 Co N4 O4 , H2 O'
_chemical_formula_sum            'C14 H16 Co N4 O5'
_chemical_formula_weight         379.24
_chemical_name_systematic
;
Poly[[cobalt(II)-di-\m~3~-3,5-diaminobenzoato-\kN:\kN':\kO] monohydrate]
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.4440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4666(6)
_cell_length_b                   10.0219(8)
_cell_length_c                   10.3856(8)
_cell_measurement_reflns_used    3477
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.84
_cell_volume                     745.36(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0118
_diffrn_reflns_av_sigmaI/netI    0.0111
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4846
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.6967P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                1646
_reflns_number_total             1771
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj1066.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015164
_cod_database_fobs_code          2015164