New polymorph of tetra-μ-benzoato-κ^8^O:O'-bis[(dimethyl sulfoxide-κO)copper(II)]
Nenad Judas̆; Acta Crystallographica, Section E 61 (2005) m2217–m2219; doi:10.1107/S1600536805031302

data_2207278
_publ_section_title
;
New polymorph of tetra-\m-benzoato-\k^8^O:O'-bis[(dimethyl
sulfoxide-\kO)copper(II)]
;
_journal_coeditor_code           KP6062
_journal_issue                   11
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m2217
_journal_page_last               m2219
_journal_paper_doi               10.1107/S1600536805031302
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu2 (C7 H5 O2)4 (C2 H6 O S)2]'
_chemical_formula_moiety         'C32 H32 Cu2 O10 S2'
_chemical_formula_sum            'C32 H32 Cu2 O10 S2'
_chemical_formula_weight         767.78
_chemical_name_systematic
;
tetra-\m-benzoato-\k^8^O:O'-bis[(dimethyl sulfoxide-\kO)copper(II)]
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.040(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0320(7)
_cell_length_b                   17.0770(8)
_cell_length_c                   17.2590(11)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      11
_cell_volume                     3454.8(3)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995)'
_computing_data_reduction        'X-RED  (Stoe & Cie, 1995)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997), Mercury (Version 1.2.1; Bruno et
al., 2002), RasTop (Version 2.0.3) (Valadon, 2004) and POV-Ray
(Version 3.6) (Valadon, 2004)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7794
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        3.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_T_max  0.5519
_exptl_absorpt_correction_T_min  0.3964
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.525
_exptl_crystal_size_mid          0.469
_exptl_crystal_size_min          0.412
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.518
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7550
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0785P)^2^+0.1835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                4830
_reflns_number_total             7550
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp6062.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207278