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_2012925
_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]'
_chemical_formula_moiety         'C27 H33 Cl Sn'
_chemical_formula_structural     '[Sn Cl (C9 H11)3]'
_chemical_formula_sum            'C27 H33 Cl Sn'
_chemical_formula_weight         511.674
_chemical_name_systematic
;
Chlorotris(2,4,6-trimethylphenyl)tin(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL96 (Sheldrick, 1996)'
_cell_angle_alpha                90
_cell_angle_beta                 93.2700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   8.23370(10)
_cell_length_b                   30.7435(3)
_cell_length_c                   30.3142(2)
_cell_measurement_reflns_used    39847
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.93
_cell_measurement_theta_min      2.88
_cell_volume                     7661.02(13)
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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 xray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_av_sigmaI/netI    0.057
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            92036
_diffrn_reflns_theta_full        72.95
_diffrn_reflns_theta_max         72.95
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0.1
_diffrn_standards_number         591
_exptl_absorpt_coefficient_mu    8.974
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             3144.0
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.939
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         14917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_restrained_S_obs      1.053
_refine_ls_R_factor_all          0.080
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0558P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.111
_refine_ls_wR_factor_ref         0.101
_reflns_number_gt                10064
_reflns_number_total             14917
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1654.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012925
_cod_database_fobs_code          2012925