Triaqua(2,2'-bipyridine)(2-sulfonatobenzoato)cobalt(II)
Hong-Ping Xiao; Acta Crystallographica Section E 62 (2006) m95–m97; doi:10.1107/S1600536805041188

data_2207801
_publ_section_title
;
 Triaqua(2,2'-bipyridine)(2-sulfonatobenzoato)cobalt(II)
;
_journal_coeditor_code           IS6152
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m95
_journal_page_last               m97
_journal_paper_doi               10.1107/S1600536805041188
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C7 H4 O5 S1) (C10 H8 N2) (H2 O)3]'
_chemical_formula_moiety         'C17 H18 Co N2 O8 S'
_chemical_formula_sum            'C17 H18 Co N2 O8 S'
_chemical_formula_weight         469.32
_chemical_name_systematic
;
Triaqua(2,2'-bipyridine)(2-sulfonatobenzoato)cobalt(II)
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 90.142(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4546(7)
_cell_length_b                   12.3272(11)
_cell_length_c                   10.5333(9)
_cell_measurement_reflns_used    1079
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.54
_cell_volume                     967.95(15)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_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 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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5336
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.8426
_exptl_absorpt_correction_T_min  0.7313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.237
_refine_ls_abs_structure_details 'Flack (1983), with 1897 Friedel pairs'
_refine_ls_abs_structure_Flack   0.015(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0228P)^2^+0.0468P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                2565
_reflns_number_total             2602
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6152.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2207801
_cod_database_fobs_code          2207801