Hexaaquacobalt(II) 4,4'-(1,2-dihydroxyethane-1,2-diyl)dibenzoate monohydrate
Tang, Ping; Ma, Dan; Chen, Zhan-qing; Acta Crystallographica Section E 66 (2010) m1322–; doi:10.1107/S1600536810037451

data_2227856
_publ_section_title
;
 Hexaaquacobalt(II) 4,4'-(1,2-dihydroxyethane-1,2-diyl)dibenzoate
 monohydrate
;
_journal_coeditor_code           NK2059
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1322
_journal_paper_doi               10.1107/S1600536810037451
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (H2 O)6] (C16 H12 O6) , H2 O'
_chemical_formula_moiety         'H12 Co O6, C16 H12 O6, H2 O'
_chemical_formula_sum            'C16 H26 Co O13'
_chemical_formula_weight         485.30
_chemical_name_systematic
;
Hexaaquacobalt(II) 4,4'-(1,2-dihydroxyethane-1,2-diyl)dibenzoate monohydrate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 104.1150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.0430(6)
_cell_length_b                   20.487(2)
_cell_length_c                   8.6341(9)
_cell_measurement_reflns_used    2215
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.954
_cell_measurement_theta_min      2.478
_cell_volume                     1036.65(18)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5184
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.8557
_exptl_absorpt_correction_T_min  0.7276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.460
_refine_ls_extinction_coef       0.0093(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1867
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.388
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0745
_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^)+(0.0000P)^2^+7.8675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                1675
_reflns_number_total             1867
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2059.cif
_cod_data_source_block           I
_cod_original_cell_volume        1036.66(18)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2227856
_cod_database_fobs_code          2227856