Trapping five-coordinate platinum(iv) intermediates.
Shaw, Paul A.; Phillips, Jessica M.; Clarkson, Guy J.; Rourke, Jonathan P.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 11397–11406; doi:10.1039/c6dt02088g

data_7702091
_publ_section_title
;
 Trapping five-coordinate platinum(iv) intermediates.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11397
_journal_page_last               11406
_journal_paper_doi               10.1039/c6dt02088g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C26 H30 F2 N P Pt'
_chemical_formula_sum            'C26 H30 F2 N P Pt'
_chemical_formula_weight         620.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-12-02
_audit_creation_method
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Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
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_audit_update_record
;
2016-05-24 deposited with the CCDC.
2016-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                106.6101(16)
_cell_angle_beta                 92.0547(13)
_cell_angle_gamma                106.6725(15)
_cell_formula_units_Z            2
_cell_length_a                   8.97222(14)
_cell_length_b                   9.20765(17)
_cell_length_c                   15.2259(3)
_cell_measurement_reflns_used    24070
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.2190
_cell_measurement_theta_min      2.9550
_cell_volume                     1145.14(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1417
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details
;
  1 omega  -63.00   58.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4141  -19.0000  150.0000 121

  2 omega   35.00  106.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4141  178.0000 -180.0000 71

  3 omega   -7.00   92.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4141   38.0000  -30.0000 99

  4 omega -107.00  -57.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3516 -178.0000  -60.0000 50

  5 omega  -23.00   24.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3516 -101.0000  -70.0000 47

  6 omega  -25.00   23.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3516  -99.0000  120.0000 48

  7 omega  -11.00   90.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4141   57.0000   90.0000 101

  8 omega   -7.00   92.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4141   38.0000 -120.0000 99

  9 omega  -25.00   23.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3516  -99.0000   30.0000 48

 10 omega -106.00  -53.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3516  178.0000   90.0000 53

 11 omega  -51.00   58.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3516   77.0000  -60.0000 109

 12 omega  -23.00   59.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4141 -101.0000  -70.0000 82

 13 omega  -60.00    1.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3516  101.0000   33.0000 61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0005384000
_diffrn_orient_matrix_UB_12      0.0523311000
_diffrn_orient_matrix_UB_13      0.0443117000
_diffrn_orient_matrix_UB_21      0.0373684000
_diffrn_orient_matrix_UB_22      0.0663271000
_diffrn_orient_matrix_UB_23      -0.0148266000
_diffrn_orient_matrix_UB_31      -0.0743488000
_diffrn_orient_matrix_UB_32      0.0035908000
_diffrn_orient_matrix_UB_33      -0.0148172000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.943
_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       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34899
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.304
_diffrn_reflns_theta_min         2.956
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.226
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.160
_refine_diff_density_min         -1.910
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         7678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0178P)^2^+0.4240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7327
_reflns_number_total             7678
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02088g3.cif
_cod_data_source_block           ps9
_cod_database_code               7702091
_chemical_oxdiff_formula         'C20 H20 N2 O2 F P Pt'
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B), C22(H22A,H22B), C24(H24A,
 H24B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C16(H16)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'