Computational and carbon-13 NMR studies of Pt-C bonds in P-C-P pincer complexes.
Jia, Yu-Xiang; Yang, Xiang-Yuan; Tay, Wee Shan; Li, Yongxin; Pullarkat, Sumod A.; Xu, Kai; Hirao, Hajime; Leung, Pak-Hing; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2095–2101; doi:10.1039/c5dt02049b

data_7036802
_publ_section_title
;
 Computational and carbon-13 NMR studies of Pt-C bonds in P-C-P pincer
 complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2095
_journal_page_last               2101
_journal_paper_doi               10.1039/c5dt02049b
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_sum            'C48 H39 Cl O2 P2 Pt'
_chemical_formula_weight         940.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2015-05-18 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.6405(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7981(10)
_cell_length_b                   26.540(2)
_cell_length_c                   12.7246(11)
_cell_measurement_reflns_used    9396
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      29.8097
_cell_measurement_theta_min      2.7067
_cell_volume                     3957.6(6)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1342
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24179
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.81
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.733
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         5.249
_refine_diff_density_min         -3.046
_refine_ls_abs_structure_details
;
Flack x determined using 6638 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         24179
_refine_ls_number_restraints     2269
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0654P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                17737
_reflns_number_total             24179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02049b2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7036802--7036803.cif.'
_cod_database_code               7036802
_shelx_res_checksum              1510