Tetraaquabis[2-(4-pyridyl)ethanesulfonato-κ<i>N</i>]copper(II)
Qi-Wei Zhang; Yi-Hang Wen; Acta Crystallographica Section E 62 (2006) m306–m308; doi:10.1107/S1600536806001309

data_2208162
_publ_section_title
;
 Tetraaquabis[2-(4-pyridyl)ethanesulfonato-\k<i>N</i>]copper(II)
;
_journal_coeditor_code           SG6054
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m306
_journal_page_last               m308
_journal_paper_doi               10.1107/S1600536806001309
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C7 H8 O3 S)2 (H2 O)4]'
_chemical_formula_moiety         'C14 H24 Cu N2 O10 S2'
_chemical_formula_sum            'C14 H24 Cu N2 O10 S2'
_chemical_formula_weight         508.04
_chemical_name_systematic
;
Tetraaquabis[2-(4-pyridyl)ethanesulfonato-\kN]copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.402(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0089(11)
_cell_length_b                   8.7859(11)
_cell_length_c                   12.7866(16)
_cell_measurement_reflns_used    2454
_cell_measurement_temperature    130.00
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.26
_cell_volume                     1010.3(2)
_computing_cell_refinement       'SAINT (Siemens,1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP in SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      130.00
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2781
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             526
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.688
_refine_ls_extinction_coef       0.054(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0629P)^2^+4.7962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                1683
_reflns_number_total             1713
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg6054.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208162
_cod_database_fobs_code          2208162