Aquabis[4-(methylsulfanyl)benzoato-κ<i>O</i>]bis(pyridine-κ<i>N</i>)copper(II)
Jiang, Guo-Qing; Chen, Jian-Hua; Wang, Miao; Shi, Yu-Jun; Acta Crystallographica Section E 66 (2010) m1219–; doi:10.1107/S1600536810035336

data_2227348
_publ_section_title
;
 Aquabis[4-(methylsulfanyl)benzoato-\k<i>O</i>]bis(pyridine-\k<i>N</i>)copper(II)
;
_journal_coeditor_code           CV2757
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1219
_journal_paper_doi               10.1107/S1600536810035336
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C8 H7 O2 S)2 (C5 H5 N)2 (H2 O)]'
_chemical_formula_moiety         'C26 H26 Cu N2 O5 S2'
_chemical_formula_sum            'C26 H26 Cu N2 O5 S2'
_chemical_formula_weight         574.15
_chemical_name_systematic
;
Aquabis[4-(methylsulfanyl)benzoato-\k<i>O</i>]bis(pyridine-\k<i>N</i>)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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.753(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.676(5)
_cell_length_b                   6.0030(11)
_cell_length_c                   17.026(3)
_cell_measurement_reflns_used    4039
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.40
_cell_volume                     2600.3(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14401
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.9031
_exptl_absorpt_correction_T_min  0.8854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4822
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0646P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                3640
_reflns_number_total             4822
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2757.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227348
_cod_database_fobs_code          2227348