{Hexakis[2,4,6-tris(trifluoromethyl)phenyl]cyclotristannoxane}~2~
Van der Maelen Uría, Juan F.; Belay, Maekele; Edelmann, Frank T.; Sheldrick, George M.; Acta Crystallographica Section C 50 (1994) 403–407; doi:10.1107/S0108270193008455

data_2009513
_publ_section_title
;
 {Hexakis[2,4,6-tris(trifluoromethyl)phenyl]cyclotristannoxane}~2~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              403
_journal_page_last               407
_journal_paper_doi               10.1107/S0108270193008455
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C54 H12 F54 O3 Sn3'
_chemical_formula_weight         2090.2
_chemical_name_systematic
;
 hexakis(2,4,6-tris(trifluoromethyl)phenyl)-cyclotristannoxane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.842(5)
_cell_length_b                   22.471(4)
_cell_length_c                   24.656(5)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     12836(5)
_computing_cell_refinement       'Stoe DIF4 (XXXX, 19XX)'
_computing_data_collection       'Stoe DIF4 (XXXX, 19XX)'
_computing_data_reduction        'Stoe REDU4 (XXXX, 19XX)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Stoe-Siemens AED four-circle'
_diffrn_measurement_method       'Profile data from 2\q/\w'
_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  0.065
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16442
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         4.03
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Bright yellow'
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             7968
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         .927
_refine_diff_density_min         -.852
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.074
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2253
_refine_ls_number_reflns         16269
_refine_ls_number_restraints     1280
_refine_ls_restrained_S_all      1.183
_refine_ls_restrained_S_obs      1.244
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_obs          0.0456
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.065P)^2^ + 73.5P] where P =
  (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1227
_refine_ls_wR_factor_obs         0.1141
_reflns_number_observed          13452
_reflns_number_total             16269
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            al1066.cif
_cod_data_source_block           ethy
_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 
;
_cod_original_cell_volume        12836.(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009513