Reactivity of Cycloplatinated Amine Complexes: Intramolecular C‒C Bond Formation, C‒H Activation, and PPh2Migration in Coordinated Alkynylphosphines
Tan, Kien-Wee; Yang, Xiang-Yuan; Li, Yongxin; Huang, Yinhua; Pullarkat, Sumod A.; Leung, Pak-Hing; Organometallics 31 (2012) 8407–; doi:10.1021/om300976y

data_4079707
_publ_section_title
;
 Reactivity of Cycloplatinated Amine Complexes: Intramolecular C--C Bond
 Formation, C--H Activation, and PPh2Migration in Coordinated
 Alkynylphosphines
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              8407
_journal_paper_doi               10.1021/om300976y
_journal_volume                  31
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H29 Cl N P Pt'
_chemical_formula_sum            'C30 H29 Cl N P Pt'
_chemical_formula_weight         665.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.3140(10)
_cell_angle_beta                 74.5810(10)
_cell_angle_gamma                66.9560(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5284(3)
_cell_length_b                   10.4146(4)
_cell_length_c                   14.4364(5)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      33.59
_cell_measurement_theta_min      2.50
_cell_volume                     1269.05(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38483
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         36.34
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    5.716
_exptl_absorpt_correction_T_max  0.3944
_exptl_absorpt_correction_T_min  0.2083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.517
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.309
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.035(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         20635
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+0.0722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                18361
_reflns_number_total             20635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300976y_si_002.cif
_cod_data_source_block           leung656r
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4079707