Bis[3,5-di-<i>tert</i>-butyl-2-hydroxybenzoato-κ<i>O</i>]bis(dimethyl sulfoxide-κ<i>O</i>)zinc(II)
Makino, Takashi; Mizuguchi, Jin; Acta Crystallographica Section E 61 (2005) m679–m681; doi:10.1107/S1600536805007397

data_2205563
_publ_section_title
;
 Bis[3,5-di-<i>tert</i>-butyl-2-hydroxybenzoato-\k<i>O</i>]bis(dimethyl
 sulfoxide-\k<i>O</i>)zinc(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m679
_journal_page_last               m681
_journal_paper_doi               10.1107/S1600536805007397
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C15 H21 O3)2 (C2 H6 O S)2]'
_chemical_formula_moiety         'C34 H54 O8 S2 Zn '
_chemical_formula_sum            'C34 H54 O8 S2 Zn'
_chemical_formula_weight         718.29
_chemical_name_systematic
;Bis[3,5-di-tert-butyl-2-hydroxybenzoato-\kO]bis(dimethyl
 sulfoxide-\kO)zinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.97(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.688(4)
_cell_length_b                   12.946(3)
_cell_length_c                   19.178(4)
_cell_measurement_reflns_used    11185
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      67.9
_cell_measurement_theta_min      3.0
_cell_volume                     3842.4(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8752
_diffrn_measured_fraction_theta_max 0.8752
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       '48 frames, \D \w = 15\%'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.175
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24925
_diffrn_reflns_theta_full        68.20
_diffrn_reflns_theta_max         68.20
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1536.0
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.472
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6152
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.0027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/{[\s^2^(Fo^2^) + 2Fc^2^)/3]^2^}'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                944
_reflns_number_total             6152
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6486.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C34 H54 O8 S2 Zn '
_cod_database_code               2205563
_cod_database_fobs_code          2205563