Poly[[bis[(dimethyl sulfoxide)zinc(II)]-di-μ~4~-benzene-1,4-dicarboxylato] dimethyl sulfoxide pentasolvate]
Yang, Shi-Yao; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun; Ng, Seik Weng; Acta Crystallographica Section E 61 (2005) m1671–m1673; doi:10.1107/S1600536805023986

data_2206493
_publ_section_title
;
 Poly[[bis[(dimethyl
 sulfoxide)zinc(II)]-di-\m~4~-benzene-1,4-dicarboxylato] dimethyl
 sulfoxide pentasolvate]
;
_journal_coeditor_code           LH6473
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1671
_journal_page_last               m1673
_journal_paper_doi               10.1107/S1600536805023986
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn2 (C8 H4 O4)2 (C2 H6 O S)2], 5C2 H6 O S'
_chemical_formula_moiety         '2(C8 H4 O4), 2(C2 H6 O S), Zn2, 5C2 H6 O S'
_chemical_formula_sum            'C30 H50 O15 S7 Zn2'
_chemical_formula_weight         1005.86
_chemical_name_systematic
;
Poly[[bis[(dimethyl sulfoxide)zinc(II)]-di-\m~4~-benzene-1,4-dicarboxylato]
dimethyl sulfoxide pentasolvate]
;
_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           SHELXL-97
_cell_angle_alpha                81.3110(10)
_cell_angle_beta                 80.2780(10)
_cell_angle_gamma                73.0040(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4449(4)
_cell_length_b                   10.9120(5)
_cell_length_c                   20.9707(9)
_cell_measurement_reflns_used    7024
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.4
_cell_volume                     2239.76(17)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX 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  0.020
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25259
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Column
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.467
_refine_diff_density_min         -0.946
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         9977
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.045
_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^)+(0.0670P)^2^+4.2336P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.118
_refine_ls_wR_factor_ref         0.121
_reflns_number_gt                9104
_reflns_number_total             9977
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6473.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2239.8(2)
_cod_database_code               2206493
_cod_database_fobs_code          2206493