<i>cis</i>-Bis(3,5-di-<i>tert</i>-butyl-2-hydroxybenzoato-κ^2^<i>O</i>,<i>O</i>')bis(ethanol)zinc(II)
Mizuguchi, Jin; Acta Crystallographica Section E 59 (2003) m955–m956; doi:10.1107/S1600536803020877

data_2202822
_publ_section_title
<i>cis</i>-Bis(3,5-di-<i>tert</i>-butyl-2-hydroxybenzoato-\k^2^<i>O</i>,<i>O</i>')bis(ethanol)zinc(II)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m955
_journal_page_last               m956
_journal_paper_doi               10.1107/S1600536803020877
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn (C15 H21 O3)2 (C2 H6 O)2]'
_chemical_formula_moiety         'C34 H54 O8 Zn'
_chemical_formula_sum            'C34 H54 O8 Zn'
_chemical_formula_weight         656.18
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.891(4)
_cell_length_b                   11.1910(10)
_cell_length_c                   9.4910(10)
_cell_measurement_reflns_used    15255
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      4.2
_cell_volume                     3592.0(7)
_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 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID imaging-plate'
_diffrn_measurement_method       '48 frames, delta omega = 15 deg'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16078
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.647
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3054
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.126
_reflns_number_gt                2621
_reflns_number_total             3054
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6306.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_original_cell_volume        3592.1(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2202822
_cod_database_fobs_code          2202822