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_7016652
_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            'C54.75 H47.5 Cl3 F9 O1.25 P2 Pt'
_chemical_formula_weight         1259.81
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.1520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.7396(2)
_cell_length_b                   13.0013(2)
_cell_length_c                   40.0065(6)
_cell_measurement_reflns_used    34983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8605
_cell_measurement_theta_min      4.1431
_cell_volume                     10265.2(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_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 0.906
_diffrn_measurement_details
;
1 omega -93.00 1.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 -37.0000 -90.0000 94

2 omega -90.00 -3.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 -37.0000 -180.0000 87

3 omega 1.00 27.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 -37.0000 -180.0000 26

4 omega 50.00 87.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 -138.0000 126.0000 37

5 omega -92.00 13.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 -77.0000 90.0000 105

6 omega -102.00 -32.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 179.0000 60.0000 70

7 omega -102.00 -32.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 179.0000 -150.0000 70

8 omega -11.00 50.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 77.0000 30.0000 61

9 omega 34.00 102.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 179.0000 150.0000 68

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'w scans'
_diffrn_orient_matrix_UB_11      -0.0133670000
_diffrn_orient_matrix_UB_12      0.0013278000
_diffrn_orient_matrix_UB_13      0.0163144000
_diffrn_orient_matrix_UB_21      0.0333590000
_diffrn_orient_matrix_UB_22      0.0010376000
_diffrn_orient_matrix_UB_23      0.0069203000
_diffrn_orient_matrix_UB_31      -0.0003131000
_diffrn_orient_matrix_UB_32      0.0545441000
_diffrn_orient_matrix_UB_33      -0.0005301000
_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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            116092
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.92
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    3.025
_exptl_absorpt_correction_T_max  0.8393
_exptl_absorpt_correction_T_min  0.3430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5008
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.191
_refine_diff_density_min         -3.170
_refine_diff_density_rms         0.145
_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     1348
_refine_ls_number_reflns         24566
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0590P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                16309
_reflns_number_total             24566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10557d.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C54.75 H47.50 Cl3 F9 O1.25 P2 Pt'
_cod_database_code               7016652