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_7016651
_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            'C76 H60 Cl2 F12 N2 O P4 Pt S'
_chemical_formula_weight         1667.19
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.253(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9437(5)
_cell_length_b                   13.5615(7)
_cell_length_c                   23.7495(8)
_cell_measurement_reflns_used    12095
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8356
_cell_measurement_theta_min      4.1496
_cell_volume                     3468.4(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 0.904
_diffrn_measurement_details
;
1 omega -83.00 -51.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 -77.0000 90.0000 32

2 omega 42.00 79.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 179.0000 30.0000 37

3 omega -40.00 35.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 -72.0000 -2.0000 75

4 omega 11.00 94.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 77.0000 120.0000 83

5 omega -52.00 54.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 37.0000 -180.0000 106

6 omega -11.00 45.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 77.0000 30.0000 56

7 omega -6.00 93.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 68.0000 -103.0000 99

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'w scans'
_diffrn_orient_matrix_UB_11      -0.0302147079
_diffrn_orient_matrix_UB_12      0.0397550132
_diffrn_orient_matrix_UB_13      0.0112210865
_diffrn_orient_matrix_UB_21      -0.0529968237
_diffrn_orient_matrix_UB_22      -0.0069621504
_diffrn_orient_matrix_UB_23      -0.0217104285
_diffrn_orient_matrix_UB_31      -0.0251394530
_diffrn_orient_matrix_UB_32      -0.0331277760
_diffrn_orient_matrix_UB_33      0.0180216490
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31175
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    2.302
_exptl_absorpt_correction_T_max  0.7239
_exptl_absorpt_correction_T_min  0.4671
_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            'pale yellow'
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.044
_refine_diff_density_min         -1.722
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8259
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                5723
_reflns_number_total             8259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10557d.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7016651