Trichloromethyltin(IV)
Frank, Walter; Reiss, Guido J.; Kuhn, Dietmar; Acta Crystallographica Section C 50 (1994) 1904–1906; doi:10.1107/S010827019400795X

data_2010302
_publ_section_title
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 Trichloromethyltin(IV)
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1904
_journal_page_last               1906
_journal_paper_doi               10.1107/S010827019400795X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C H3 Cl3 Sn'
_chemical_formula_weight         240.07
_chemical_name_common            methyltin(IV)trichlorine
_chemical_name_systematic
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Methyltin(IV) Trichloride
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_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4110(10)
_cell_length_b                   9.564(2)
_cell_length_c                   10.637(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.10
_cell_measurement_theta_min      12.97
_cell_volume                     652.2(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1985
_diffrn_reflns_theta_max         29.85
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.003
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.445
_exptl_crystal_description       'transparent needle'
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.274
_refine_diff_density_min         -1.524
_refine_ls_extinction_coef       0.0038(10)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   4.139
_refine_ls_goodness_of_fit_obs   4.308
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         983
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      4.129
_refine_ls_restrained_S_obs      4.297
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_obs          0.0446
_refine_ls_shift/esd_max         -0.319
_refine_ls_shift/esd_mean        0.050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0862
_refine_ls_wR_factor_obs         0.0860
_reflns_number_observed          905
_reflns_number_total             983
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hu1116.cif
_cod_data_source_block           kuhn
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F~o~^2^)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2010302