Dichlorobis(pyridine-κ<i>N</i>)bis(3,3,3-trifluoropropyl-κ<i>C</i>^1^)tin(IV)
Allouchi, Hassan; Cotrait, Michel; Jousseaume, Bernard; Rascle, Marie-Claude; Toupance, Thierry; Acta Crystallographica Section C 58 (2002) m363–m364; doi:10.1107/S0108270102007874

data_2012748
_publ_section_title
Dichlorobis(pyridine-\k<i>N</i>)bis(3,3,3-trifluoropropyl-\k<i>C</i>^1^)tin(IV)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m363
_journal_page_last               m364
_journal_paper_doi               10.1107/S0108270102007874
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Sn (C3 H4 F3)2 (C5 H5 N)2 Cl2]'
_chemical_formula_moiety         'C16 H18 Cl2 F6 N2 Sn'
_chemical_formula_structural     '[Sn (C3 H4 F3)2 (C5 H5 N)2 Cl2]'
_chemical_formula_sum            'C16 H18 Cl2 F6 N2 Sn'
_chemical_formula_weight         541.92
_chemical_name_systematic
;
Dichlorobis(pyridine-\kN)bis(3,3,3-trifluoropropyl-\kC^1^)tin(IV)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 96.939(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4684(4)
_cell_length_b                   10.3551(3)
_cell_length_c                   9.4337(3)
_cell_measurement_reflns_used    4606
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.38
_cell_volume                     1015.14(6)
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4606
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.071
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0441P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.078
_refine_ls_wR_factor_ref         0.085
_reflns_number_gt                1648
_reflns_number_total             2314
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn1011.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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/c'
_cod_database_code               2012748
_cod_database_fobs_code          2012748