Hexaamminecobalt(III)‒4-hydroxybenzenesulfonate‒chloride‒water (3/8/1/13)
Sharma, Raj Pal; Bala, Ritu; Sharma, Rajni; Bond, Andrew D.; Acta Crystallographica Section E 62 (2006) m2113–m2115; doi:10.1107/S1600536806029989

data_2210243
_publ_section_title
;
 Hexaamminecobalt(III)--4-hydroxybenzenesulfonate--chloride--water
 (3/8/1/13)
;
_journal_coeditor_code           HB2105
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2113
_journal_page_last               m2115
_journal_paper_doi               10.1107/S1600536806029989
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (N H3)6]3 (C6 H6 O4 S)8 Cl, 13H2 O'
_chemical_formula_moiety         '3Co N6 H18 3+, 8C6 H5 S O4 -, Cl -, 13H2 O'
_chemical_formula_sum            'C48 H120 Cl Co3 N18 O45 S8'
_chemical_formula_weight         2138.34
_chemical_name_systematic
;
Hexaamminecobalt(III)--4-hydroxybenzenesulfonate--chloride--water (3/8/1/13)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 111.203(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.9800(10)
_cell_length_b                   7.8559(3)
_cell_length_c                   26.5747(11)
_cell_measurement_reflns_used    3684
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.67
_cell_volume                     4472.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker--Nonius, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker--Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice \w and \f'
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            25759
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         3.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.616
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         9053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0689
_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^)+28.5287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                6268
_reflns_number_total             9053
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2105.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210243
_cod_database_fobs_code          2210243