Triaqua(3-carboxy-5-sulfonatobenzoato-κ<i>O</i>^1^)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II) monohydrate
Zhang, Bing-Yu; Nie, Jing-Jing; Xu, Duan-Jun; Acta Crystallographica Section E 64 (2008) m986–; doi:10.1107/S1600536808019843

data_2219016
_publ_section_title
;Triaqua(3-carboxy-5-sulfonatobenzoato-\k<i>O</i>^1^)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
 monohydrate
;
_journal_coeditor_code           HB2753
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m986
_journal_paper_doi               10.1107/S1600536808019843
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C8 H4 O7 S) (C12 H8 N2) (H2 O)3] , H2 O'
_chemical_formula_moiety         'C20 H18 Co N2 O10 S , H2 O'
_chemical_formula_sum            'C20 H20 Co N2 O11 S'
_chemical_formula_weight         555.37
_chemical_name_systematic
;
Triaqua(3-carboxy-5-sulfonatobenzoato-\k<i>O</i>^1^)(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')cobalt(II) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.645(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9968(13)
_cell_length_b                   13.9358(18)
_cell_length_c                   15.870(2)
_cell_measurement_reflns_used    6846
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     2290.5(5)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25103
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.98
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0494P)^2^+0.1783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                3416
_reflns_number_total             4490
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2753.cif
_cod_data_source_block           I
_cod_original_cell_volume        2290.4(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219016
_cod_database_fobs_code          2219016