Efficient and stereoselective syntheses of isomeric trifluoromethyl-platinum(iv) chlorides.
Martínez-Salvador, Sonia; Alonso, Pablo J.; Forniés, Juan; Martín, Antonio; Menjón, Babil; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10440–10447; doi:10.1039/c1dt10557d

data_7016653
_publ_section_title
;
 Efficient and stereoselective syntheses of isomeric
 trifluoromethyl-platinum(iv) chlorides.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10440
_journal_page_last               10447
_journal_paper_doi               10.1039/c1dt10557d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C35.42 H72.83 Cl3.83 F9 N2 Pt'
_chemical_formula_weight         1028.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.165(2)
_cell_angle_beta                 109.539(2)
_cell_angle_gamma                90.9200(10)
_cell_formula_units_Z            6
_cell_length_a                   16.4722(3)
_cell_length_b                   19.9500(3)
_cell_length_c                   24.3205(5)
_cell_measurement_reflns_used    29355
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9187
_cell_measurement_theta_min      4.1441
_cell_volume                     6823.5(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
1 omega 21.00 50.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 77.0000 30.0000 29

2 omega -51.00 41.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 77.0000 -90.0000 92

3 omega 19.00 52.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 77.0000 -60.0000 33

4 omega -53.00 52.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 77.0000 90.0000 105

5 omega -11.00 95.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 77.0000 0.0000 106

6 omega -3.00 76.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 77.0000 -175.0000 79

7 omega -93.00 12.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 -37.0000 -60.0000 105

8 omega -92.00 13.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 -77.0000 90.0000 105

9 omega -92.00 13.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 -77.0000 -121.0000 105

10 omega 34.00 102.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 179.0000 120.0000 68

11 omega 34.00 102.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 179.0000 -90.0000 68

12 omega -53.00 -15.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 77.0000 0.0000 38

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0032523162
_diffrn_orient_matrix_UB_12      0.0378308859
_diffrn_orient_matrix_UB_13      0.0149187106
_diffrn_orient_matrix_UB_21      -0.0087735655
_diffrn_orient_matrix_UB_22      -0.0063106567
_diffrn_orient_matrix_UB_23      0.0243756558
_diffrn_orient_matrix_UB_31      0.0454367920
_diffrn_orient_matrix_UB_32      0.0083107025
_diffrn_orient_matrix_UB_33      0.0187038779
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_sigmaI/netI    0.1099
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            109252
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    3.373
_exptl_absorpt_correction_T_max  0.7741
_exptl_absorpt_correction_T_min  0.5377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3141
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.992
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1639
_refine_ls_number_reflns         26713
_refine_ls_number_restraints     984
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                17235
_reflns_number_total             26713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10557d.txt
_cod_data_source_block           6
_cod_original_cell_volume        6823.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016653