Hexaquacobalt(II) bis(5-hydroxy-7-methoxy-4-oxo-2-phenyl-4<i>H</i>-chromene-6-sulfonate) tetrahydrate
Li, Wu-Wu; Zhang, Zun-Ting; Acta Crystallographica Section C 64 (2008) m176–m178; doi:10.1107/S0108270108006975

data_2016572
_publ_section_title
;
 Hexaquacobalt(II)
 bis(5-hydroxy-7-methoxy-4-oxo-2-phenyl-4<i>H</i>-chromene-6-sulfonate)
 tetrahydrate
;
_journal_coeditor_code           SQ3126
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m176
_journal_page_last               m178
_journal_paper_doi               10.1107/S0108270108006975
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (H2 O)6] (C16 H11 O7 S)2, 4H2 O'
_chemical_formula_moiety         'Co H12 O6 2+, 2(C16 H11 O7 S -), 4(H2 O)'
_chemical_formula_sum            'C32 H42 Co O24 S2'
_chemical_formula_weight         933.71
_chemical_name_systematic
;
Hexaquacobalt(II)
bis(5-hydroxy-7-methoxy-4-oxo-2-phenyl-4H-chromene-6-sulfonate) tetrahydrate
;
_space_group_IT_number           2
_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                83.970(2)
_cell_angle_beta                 89.286(3)
_cell_angle_gamma                83.597(2)
_cell_formula_units_Z            1
_cell_length_a                   6.978(2)
_cell_length_b                   7.2034(2)
_cell_length_c                   20.1450(10)
_cell_measurement_reflns_used    2496
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.93
_cell_volume                     1000.7(3)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT or SAINT-Plus (Bruker, 1999)'
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  '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  0.0126
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5062
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.9149
_exptl_absorpt_correction_T_min  0.8143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             485
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.406
_refine_ls_extinction_coef       none
_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   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3500
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0967P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                2949
_reflns_number_total             3500
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3126.cif
_cod_data_source_block           I
_cod_database_code               2016572
_cod_database_fobs_code          2016572