<i>catena</i>-Poly[[tetraaquacobalt(II)]-μ-2,2'-dihydroxy-5,5'-diazenediyldibenzoato]
Tan, Yu-Hui; Li, Yin-bao; Ji, Fa-Ming; Xiong, Ting-Ting; Xia, Li-Bin; Acta Crystallographica Section E 64 (2008) m274–m274; doi:10.1107/S1600536807067827

data_2217474
_publ_section_title
<i>catena</i>-Poly[[tetraaquacobalt(II)]-\m-2,2'-dihydroxy-5,5'-diazenediyldibenzoato]
_journal_coeditor_code           DN2293
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m274
_journal_page_last               m274
_journal_paper_doi               10.1107/S1600536807067827
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C14 H8 N2 O6) (H2 O)4]'
_chemical_formula_moiety         'C14 H16 Co N2 O10'
_chemical_formula_sum            'C14 H16 Co N2 O10'
_chemical_formula_weight         431.22
_chemical_name_systematic
;
<i>catena</i>-Poly[[tetraaquacobalt(II)]-\m-2,2'-dihydroxy-5,5'-
diazenediyldibenzoato]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.687(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5152(14)
_cell_length_b                   11.2452(17)
_cell_length_c                   16.194(2)
_cell_measurement_reflns_used    935
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.23
_cell_volume                     1659.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0854
_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       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11094
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0.03
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  10
_diffrn_standards_number         2807
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  0.9175
_exptl_absorpt_correction_T_min  0.8984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.439
_refine_ls_extinction_coef       0.0050(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0717P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                1976
_reflns_number_total             3427
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2293.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217474
_cod_database_fobs_code          2217474