Bis(dimethyl sulfoxide-κ<i>O</i>)tetrakis(μ~2~-3,4,5-trimethoxybenzoato-κ^2^<i>O</i>:<i>O</i>')dizinc
Deutsch, Diana; Zevaco, Thomas; Walter, Olaf; Acta Crystallographica Section E 69 (2013) m519–; doi:10.1107/S1600536813023118

data_2238516
_publ_section_title
;
 Bis(dimethyl
 sulfoxide-\k<i>O</i>)tetrakis(\m~2~-3,4,5-trimethoxybenzoato-\k^2^<i>O</i>:<i>O</i>')dizinc
;
_journal_coeditor_code           KJ2227
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m519
_journal_paper_doi               10.1107/S1600536813023118
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn2 (C10 H11 O5)4 (C2 H6 O S)2]'
_chemical_formula_moiety         'C44 H56 O22 S2 Zn2'
_chemical_formula_sum            'C44 H56 O22 S2 Zn2'
_chemical_formula_weight         1131.75
_chemical_name_systematic
;
Bis(dimethyl sulfoxide-\k<i>O</i>)tetrakis(\m~2~-3,4,5-trimethoxybenzoato-\k^2^<i>O</i>:<i>O</i>')dizinc
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.082(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.854(2)
_cell_length_b                   13.937(2)
_cell_length_c                   19.249(2)
_cell_measurement_reflns_used    6943
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.017
_cell_measurement_theta_min      2.395
_cell_volume                     5058.0(10)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
;
<i>XPMA</i> (Zsolnai, 1996) and ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Siemens SMART CCD 1000'
_diffrn_measurement_method       '\w scan'
_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  0.1206
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29984
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.363
_diffrn_reflns_theta_min         1.817
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       quader
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.787
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6234
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+9.9666P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                4049
_reflns_number_total             6234
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2227.cif
_cod_data_source_block           I
_cod_original_cell_volume        5058.0(11)
_cod_database_code               2238516
_cod_database_fobs_code          2238516
_shelx_res_checksum              12269
_shelxl_version_number           20.13