Chlorotris(2-methyl-2-phenylpropyl)tin(IV) at 150K
Low, John Nicolson; Wardell, J.; Bomfim, João a. S.; Wardell, Solange M. S. V.; Acta Crystallographica Section C 56 (2000) e554–e554; doi:10.1107/S0108270100015067

data_2011645
_publ_section_title
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 Chlorotris(2-methyl-2-phenylpropyl)tin(IV) at 150K
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e554
_journal_page_last               e554
_journal_paper_doi               10.1107/S0108270100015067
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Sn Cl (C10 H13)3]'
_chemical_formula_moiety         'C30 H39 Cl Sn'
_chemical_formula_sum            'C30 H39 Cl Sn'
_chemical_formula_weight         553.75
_chemical_name_common            Chlorotrineophylstannane
_chemical_name_systematic
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Chloro-Tris(2-Methyl-2-Phenylpropyl)-Tin
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   22.3858(4)
_cell_length_b                   22.3858(4)
_cell_length_c                   22.3858(4)
_cell_measurement_reflns_used    2073
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.40
_cell_volume                     11218.1(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO
_computing_publication_material
'SHELXL97 and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .032
_diffrn_reflns_av_sigmaI/netI    .0358
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11754
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  .883
_exptl_absorpt_correction_T_min  .701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; lessing, 1995, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .13
_refine_diff_density_max         .434
_refine_diff_density_min         -.592
_refine_ls_abs_structure_details 'Flack (1983), 927 Friedel pairs'
_refine_ls_abs_structure_Flack   -.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         2073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          .063
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0747P)^2^+4.8319P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .123
_reflns_number_gt                1602
_reflns_number_total             2073
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0440.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
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_cod_database_code               2011645
_cod_database_fobs_code          2011645