Hemilability of P(X)N-type ligands (X = O, N-H): rollover cyclometalation and benzene C-H activation from (P(X)N)PtMe2 complexes.
Scheuermann, Margaret L.; Grice, Kyle A.; Ruppel, Matthew J.; Roselló-Merino, Marta; Kaminsky, Werner; Goldberg, Karen I.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12018–12025; doi:10.1039/c4dt01143k

data_7031511
_publ_section_title
;
 Hemilability of P(X)N-type ligands (X = O, N-H): rollover cyclometalation
 and benzene C-H activation from (P(X)N)PtMe2 complexes.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12018
_journal_page_last               12025
_journal_paper_doi               10.1039/c4dt01143k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         '2(C19 H30 N3 P Pt), (C H2 Cl2), 2(H2 O)'
_chemical_formula_sum            'C39 H66 Cl2 N6 O2 P2 Pt2'
_chemical_formula_weight         1174
_chemical_name_common            (tBuP(N)N)PtMe(pyr)
_chemical_name_systematic
;
 (tBuP(N)N)PtMe(pyr)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2014-04-09T12:25:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 122.137(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.661(16)
_cell_length_b                   9.818(12)
_cell_length_c                   17.841(8)
_cell_measurement_reflns_used    347
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     4548(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7882
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.29
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.372
_exptl_absorpt_correction_T_max  0.7412
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2312.3
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.119
_refine_diff_density_min         -1.34
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4116
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+9.7004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.087
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                3144
_reflns_number_total             4116
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt01143k1.cif
_cod_data_source_block           mgr_2_99
_cod_depositor_comments
'Adding full bibliography for 7031508--7031511.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7031511