(3,5-Dimethylpyridine)bis(tri-<i>tert</i>-butoxysilanethiolato)zinc(II)
Dołęga, Anna; Konitz, Antoni; Baum, Elke; Wojnowski, Wiesław; Acta Crystallographica Section E 61 (2005) m2582–m2584; doi:10.1107/S1600536805036391

data_2207615
_publ_section_title
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 (3,5-Dimethylpyridine)bis(tri-<i>tert</i>-butoxysilanethiolato)zinc(II)
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_journal_coeditor_code           NG6232
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2582
_journal_page_last               m2584
_journal_paper_doi               10.1107/S1600536805036391
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C12 H27 O3 S Si)2 (C7 H9 N)]'
_chemical_formula_moiety         'C31 H63 N O6 S2 Si2 Zn'
_chemical_formula_sum            'C31 H63 N O6 S2 Si2 Zn'
_chemical_formula_weight         731.53
_chemical_melting_point          170(4)
_chemical_name_systematic
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(3,5-Dimethylpyridine)bis(tri-tert-butoxysilanethiolato)zinc(II)
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_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.542(3)
_cell_length_b                   12.806(3)
_cell_length_c                   22.265(4)
_cell_measurement_reflns_used    13393
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      1.94
_cell_volume                     4064.6(15)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 1997)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8313
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.6572
_exptl_absorpt_correction_T_min  0.4836
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3845
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+5.0297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                3585
_reflns_number_total             3845
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6232.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '166-173' was changed to '170(4)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '166-173' was changed to '170(4)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207615
_cod_database_fobs_code          2207615