Tetraaquabis{3-carboxy-5-[(4-carboxyphenyl)diazenyl]benzoato-κ<i>O</i>^1^}cobalt(II) dihydrate
Bai, Liang; Zhao, Jun; Acta Crystallographica Section E 67 (2011) m1689–; doi:10.1107/S1600536811045557

data_2232774
_publ_section_title
;
 Tetraaquabis{3-carboxy-5-[(4-carboxyphenyl)diazenyl]benzoato-\k<i>O</i>^1^}cobalt(II)
 dihydrate
;
_journal_coeditor_code           HY2481
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1689
_journal_paper_doi               10.1107/S1600536811045557
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C15 H9 N2 O6)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C30 H26 Co N4 O16, 2(H2 O)'
_chemical_formula_sum            'C30 H30 Co N4 O18'
_chemical_formula_weight         793.51
_chemical_name_systematic
;
Tetraaquabis{3-carboxy-5-[(4-carboxyphenyl)diazenyl]benzoato-
\k<i>O</i>^1^}cobalt(II) dihydrate
;
_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                 103.020(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.347(10)
_cell_length_b                   7.105(3)
_cell_length_c                   12.379(6)
_cell_measurement_reflns_used    4430
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.06
_cell_volume                     1657.9(14)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16990
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3795
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.5749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                3435
_reflns_number_total             3795
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2481.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232774
_cod_database_fobs_code          2232774