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_7031510
_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         'C15 H29 N2 P Pt'
_chemical_formula_sum            'C15 H29 N2 P Pt'
_chemical_formula_weight         463.46
_chemical_name_common            (tBuP(N-H)N)PtMe2
_chemical_name_systematic
;
 (tBuP(N-H)N)PtMe2
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_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             2014-04-09T10:47:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.8300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4311(4)
_cell_length_b                   8.6437(2)
_cell_length_c                   13.5536(3)
_cell_measurement_reflns_used    1253
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      1
_cell_measurement_theta_min      10
_cell_volume                     1681.91(7)
_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 0.956
_diffrn_measured_fraction_theta_max 0.842
_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  0.0517
_diffrn_reflns_av_unetI/netI     0.063
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6896
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.8
_diffrn_reflns_theta_min         2.8
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.428
_exptl_absorpt_correction_T_max  0.2835
_exptl_absorpt_correction_T_min  0.2835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.83
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.401
_refine_diff_density_min         -2.34
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4063
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                3196
_reflns_number_total             4063
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt01143k1.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031508--7031511.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7031510