Hexaaquacopper(II) bis(4-methylbenzenesulfonate)
Zhong, H.; Yang, X.-M.; Xie, H.-L.; Luo, C.-J.; Acta Crystallographica Section E 63 (2007) m2724–m2725; doi:10.1107/S1600536807049525

data_2215997
_publ_section_title
;
 Hexaaquacopper(II) bis(4-methylbenzenesulfonate)
;
_journal_coeditor_code           HK2341
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2724
_journal_page_last               m2725
_journal_paper_doi               10.1107/S1600536807049525
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (H2 O)6] (C7 H7 O3 S)2'
_chemical_formula_moiety         'Cu H12 O6 2+, 2(C7 H7 O3 S -)'
_chemical_formula_sum            'C14 H26 Cu O12 S2'
_chemical_formula_weight         514.01
_chemical_name_systematic
;
Hexaaquacopper(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                 91.5650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9472(4)
_cell_length_b                   6.2891(3)
_cell_length_c                   25.1581(14)
_cell_measurement_reflns_used    5117
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.256
_cell_measurement_theta_min      2.428
_cell_volume                     1098.79(10)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7237
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  0.7941
_exptl_absorpt_correction_T_min  0.5875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2349
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0641P)^2^+0.4823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                2004
_reflns_number_total             2349
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2341.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215997
_cod_database_fobs_code          2215997