Monodentate σ-N and Bidentate σ-N,σ-N' Coordination of 1,1-Bis((N-p-tolylimino)diphenylphosphoranyl)ethane, CHCH3(PPh2NC6H4-4-CH3)2, to Platinum(II)
Mandy W. Avis; Cornelis J. Elsevier; Nora Veldman; Huub Kooijman; Anthony L. Spek; Inorganic Chemistry 35 (1996) 1518–1528; doi:10.1021/ic950748w

data_4323790
_publ_section_title
;
 Monodentate \s-N and Bidentate \s-N,\s-N' Coordination of
 1,1-Bis((N-p-tolylimino)diphenylphosphoranyl)ethane,
 CHCH3(PPh2NC6H4-4-CH3)2, to Platinum(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1518
_journal_page_last               1528
_journal_paper_doi               10.1021/ic950748w
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C52 H57 Cl2 N2 O P3 Pt'
_chemical_formula_weight         4339.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.544(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4021(7)
_cell_length_b                   16.9705(11)
_cell_length_c                   23.760(2)
_cell_measurement_temperature    150(2)
_cell_volume                     4712.6(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.1075
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14499
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    3.233
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             2192
_refine_diff_density_max         2.033
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.996
_refine_ls_goodness_of_fit_obs   1.134
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         10778
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.999
_refine_ls_restrained_S_obs      1.138
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_obs          0.0572
_refine_ls_shift/esd_max         0.079
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0514P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1215
_refine_ls_wR_factor_obs         0.1088
_reflns_number_observed          6850
_reflns_number_total             10778
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic950748w_2.cif
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0514P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0514P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4712.7(5)
_cod_original_formula_sum        'C52 H57 Cl2 N2 O1 P3 Pt1'
_cod_database_code               4323790