Hexaaquacobalt(II) 3,3'-dicarboxybiphenyl-4,4'-dicarboxylate
Zhang, Yu-Hua; Han, Jin-Mei; Li, Zong-Ze; Acta Crystallographica Section E 66 (2010) m1007–; doi:10.1107/S1600536810028771

data_2227125
_publ_section_title
;
 Hexaaquacobalt(II) 3,3'-dicarboxybiphenyl-4,4'-dicarboxylate
;
_journal_coeditor_code           XU2789
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1007
_journal_paper_doi               10.1107/S1600536810028771
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (H2 O)6] (C16 H8 O8)'
_chemical_formula_moiety         'Co H12 O6 2+, C16 H8 O8 2-'
_chemical_formula_sum            'C16 H20 Co O14'
_chemical_formula_weight         495.25
_chemical_name_systematic
;
Hexaaquacobalt(II) 3,3'-dicarboxybiphenyl-4,4'-dicarboxylate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.339(2)
_cell_angle_beta                 87.656(2)
_cell_angle_gamma                86.221(2)
_cell_formula_units_Z            1
_cell_length_a                   6.5197(14)
_cell_length_b                   7.9514(17)
_cell_length_c                   9.664(2)
_cell_measurement_reflns_used    774
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.17
_cell_volume                     485.59(18)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2871
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             255
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1590
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0481
_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^)+(0.1263P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                1305
_reflns_number_total             1590
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu2789.cif
_cod_data_source_block           I
_cod_original_cell_volume        485.57(18)
_cod_database_code               2227125
_cod_database_fobs_code          2227125