{<i>N</i>-(1-Adamantyl)[(pentafluoro-2-propenyl)thio]-amino}(fluoro)bis[2,4,6-tris(trifluoromethyl)phenyl]tin at 153K
Freitag, S.; Herbst-Irmer, R.; Ahlemann, J. T.; Roesky, H. W.; Acta Crystallographica Section C 51 (1995) 631–633; doi:10.1107/S0108270194011996

data_2003391
_publ_section_title
;{<i>N</i>-(1-Adamantyl)[(pentafluoro-2-propenyl)thio]-amino}(fluoro)bis[2,4,6-tris(trifluoromethyl)phenyl]tin
 at 153K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              631
_journal_page_last               633
_journal_paper_doi               10.1107/S0108270194011996
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '[Sn F (C9 H2 F9)2 {(C3 F5 S) (C10 H15) N}]'
_chemical_formula_sum            'C31 H19 F24 N S Sn'
_chemical_formula_weight         1012.22
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.72(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.168(2)
_cell_length_b                   13.323(2)
_cell_length_c                   19.470(3)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     3519.8(9)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_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      153(2)
_diffrn_measurement_device       'Stoe Siemens AED'
_diffrn_measurement_method       'profile data from \w/2\q scans'
_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  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5172
_diffrn_reflns_theta_max         22.57
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.93230
_exptl_absorpt_correction_T_min  0.72637
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.684
_refine_diff_density_min         -.543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         4631
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_obs          0.0422
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w=1/[\s^2^(Fo^2^) + (0.0338P)^2^ + 15.3065P] where P = (F~o~^2^
+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1022
_refine_ls_wR_factor_obs         0.0895
_reflns_number_observed          3627
_reflns_number_total             4632
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1120.cif
_cod_data_source_block           canabs
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003391
_cod_database_fobs_code          2003391