Chlorotris(2,4,6-trimethylphenyl)tin(IV) and its ethanol hemisolvate
Geller, Jordan; Wharf, Ivor; Bélanger-Gariépy, Francine; Lebuis, Anne-Marie; Butler, Ian S.; Gilson, Denis F. R.; Acta Crystallographica Section C 58 (2002) m466–m468; doi:10.1107/S0108270102012362

data_2012926
_publ_section_title
;
 Chlorotris(2,4,6-trimethylphenyl)tin(IV) and its ethanol hemisolvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m466
_journal_page_last               m468
_journal_paper_doi               10.1107/S0108270102012362
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Sn Cl (C9 H11)3] , 0.5C2 H6 O'
_chemical_formula_moiety         'C27 H33 Cl1 Sn1 , 0.5(C2 H6 O)'
_chemical_formula_structural     '[Sn Cl (C9 H11)3] , 0.5C2 H6 O'
_chemical_formula_sum            'C28 H36 Cl O0.5 Sn'
_chemical_formula_weight         534.71
_chemical_name_common            'Trimesityl tin chloride ethanol hemisolvate'
_chemical_name_systematic
;
Chlorotris(2,4,6-trimethylphenyl)tin(IV) ethanol hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                94.9960(10)
_cell_angle_beta                 96.5680(10)
_cell_angle_gamma                90.5390(10)
_cell_formula_units_Z            4
_cell_length_a                   8.25640(10)
_cell_length_b                   16.83630(10)
_cell_length_c                   19.57590(10)
_cell_measurement_reflns_used    18284
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.88
_cell_measurement_theta_min      2.28
_cell_volume                     2692.55(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL96
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type
'Bruker Platform with SMART 2K CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32709
_diffrn_reflns_theta_full        72.87
_diffrn_reflns_theta_max         72.87
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  2880
_diffrn_standards_number         240
_exptl_absorpt_coefficient_mu    8.547
_exptl_absorpt_correction_T_max  0.277
_exptl_absorpt_correction_T_min  0.160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         10291
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.070
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0621P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.107
_refine_ls_wR_factor_ref         0.115
_reflns_number_gt                7198
_reflns_number_total             10291
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1654.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

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        2692.54(4)
_cod_original_formula_sum        'C28 H36 Cl O0.5 Sn1'
_cod_database_code               2012926
_cod_database_fobs_code          2012926