Hexaaquamanganese(II) bis(4-methylbenzenesulfonate)
Zhong, H.; Yang, X.-M.; Xie, H.-L.; Luo, C.-J.; Acta Crystallographica Section E 63 (2007) m2825–; doi:10.1107/S1600536807052051

data_2216004
_publ_section_title
;
 Hexaaquamanganese(II) bis(4-methylbenzenesulfonate)
;
_journal_coeditor_code           HK2348
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2825
_journal_paper_doi               10.1107/S1600536807052051
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (H2 O)6] (C7 H7 O3 S)2'
_chemical_formula_moiety         'H12 Mn O6 2+, 2(C7 H7 O3 S -)'
_chemical_formula_sum            'C14 H26 Mn O12 S2'
_chemical_formula_weight         505.41
_chemical_name_systematic
;
Hexaaquamanganese(II) bis(4-methylbenzenesulfonate)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.997(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.002(2)
_cell_length_b                   6.0153(17)
_cell_length_c                   24.9011(11)
_cell_measurement_reflns_used    5239
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.748
_cell_measurement_theta_min      2.508
_cell_volume                     1048.7(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6632
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         3.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.8453
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.462
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2110
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0673P)^2^+0.7242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                1829
_reflns_number_total             2110
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2348.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216004
_cod_database_fobs_code          2216004