Tetraamminediaquacopper(II) 4-amino-2,5-dichlorobenzenesulfonate
Wen-Li Zhang; Jian-Fang Ma; Hui Jiang; Acta Crystallographica Section E 63 (2007) m2001–m2001; doi:10.1107/S1600536807030711

data_2214461
_publ_section_title
;
 Tetraamminediaquacopper(II) 4-amino-2,5-dichlorobenzenesulfonate
;
_journal_coeditor_code           XU2281
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2001
_journal_page_last               m2001
_journal_paper_doi               10.1107/S1600536807030711
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (H2 O)2 (N H3)4] (C6 H4 Cl2 N O3 S)2'
_chemical_formula_moiety         'Cu H16 N4 O2 2+ , 2C6 H4 Cl2 N O3 S -'
_chemical_formula_sum            'C12 H24 Cl4 Cu N6 O8 S2'
_chemical_formula_weight         649.83
_chemical_name_systematic
;
Tetraamminediaquacopper(II) 4-amino-2,5-dichlorobenzenesulfonate
;
_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           SHELXL97
_cell_angle_alpha                96.22(4)
_cell_angle_beta                 94.62(4)
_cell_angle_gamma                118.33(3)
_cell_formula_units_Z            1
_cell_length_a                   7.367(6)
_cell_length_b                   7.380(5)
_cell_length_c                   12.689(10)
_cell_measurement_reflns_used    5673
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     596.8(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotor target'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5849
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             331
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_gt           0.029
_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^)+(0.0461P)^2^+0.1532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.076
_refine_ls_wR_factor_ref         0.076
_reflns_number_gt                2518
_reflns_number_total             2715
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2281.cif
_cod_data_source_block           I
_cod_database_code               2214461
_cod_database_fobs_code          2214461