A Stable Five-Coordinate Platinum(IV) Alkyl Complex
Ulrich Fekl; Werner Kaminsky; Karen I. Goldberg; Journal of the American Chemical Society 123 (2001) 6423–6424; doi:10.1021/ja0156690

data_4115607
_publ_contact_author
;
        Prof. Karen I. Goldberg
        Department of Chemistry 
        Box 351700
        University of Washington
    Seattle, WA 98195-1700
        USA 
;
_publ_contact_author_email
;
goldberg@chem.washington.edu
;
_publ_contact_author_fax         '(+1) 206-685-8665'
_publ_contact_author_phone       '(+1) 206-616-2973'
_publ_section_title
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 A Stable Five-Coordinate Platinum(IV) Alkyl Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6423
_journal_page_last               6424
_journal_paper_doi               10.1021/ja0156690
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         'C32 H50 N2 Pt'
_chemical_formula_sum            'C32 H50 N2 Pt'
_chemical_formula_weight         657.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.996(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0970(4)
_cell_length_b                   13.9530(6)
_cell_length_c                   12.7610(6)
_cell_measurement_reflns_used    730
_cell_measurement_temperature    130(2)
_cell_volume                     1522.11(12)
_computing_cell_refinement       'HKL SCALEPACK'
_computing_data_collection       KappaCCD
_computing_data_reduction        DENZO
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5441
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    4.630
_exptl_absorpt_correction_T_max  0.4733
_exptl_absorpt_correction_T_min  0.4029
_exptl_absorpt_correction_type   HKL-SCALEPACK
_exptl_crystal_colour            clear-orange
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.810
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.017(10)
_refine_ls_extinction_coef       0.0026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                4760
_reflns_number_total             5441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0156690_s2_2.cif
_cod_data_source_block           lmeptme2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0001P)^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^)+(0.0001P)^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_sg_symbol_H-M      'P 21'
_cod_database_code               4115607