Tris(μ-1,4-benzenedicarboxylate)tetrakis(dimethyl sulfoxide)di-μ~3~-hydroxo-tetrazinc dihydrate
Wang, Ruihu; Hong, Maochun; Liang, Yucang; Cao, Rong; Acta Crystallographica Section E 57 (2001) m277–m279; doi:10.1107/S1600536801009175

data_2200485
_publ_section_title
;
 Tris(\m-1,4-benzenedicarboxylate)tetrakis(dimethyl
 sulfoxide)di-\m~3~-hydroxo-tetrazinc dihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m277
_journal_page_last               m279
_journal_paper_doi               10.1107/S1600536801009175
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Zn4 (O H)2 (C8 H4 O4)3 (C2 H6 O S)4], 2H2 O'
_chemical_formula_moiety         'C32 H38 O18 S4 Zn4, 2H2 O'
_chemical_formula_sum            'C32 H42 O20 S4 Zn4'
_chemical_formula_weight         1136.38
_chemical_name_systematic
;
Tris(\m-1,4-benzenedicarboxylate)tetrakis(dimethyl
sulfoxide)di-\m~3~-hydroxo-tetrazinc dihydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4988(2)
_cell_length_b                   17.16590(10)
_cell_length_c                   18.1536(5)
_cell_measurement_reflns_used    145
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.15
_cell_volume                     4518.16(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        SMART
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0582
_diffrn_reflns_av_sigmaI/netI    .0687
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12140
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.356
_exptl_absorpt_correction_T_max  .542
_exptl_absorpt_correction_T_min  .445
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .26
_refine_diff_density_max         1.876
_refine_diff_density_min         -.623
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3986
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          .0997
_refine_ls_R_factor_gt           .0520
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0691P)^2^+17.1727P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1275
_reflns_number_gt                2600
_reflns_number_total             3986
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6080.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2200485
_cod_database_fobs_code          2200485