Steric Impact of Neutral N,N-Chelates on the Structure and Stability of Five-Coordinate Platinum(IV) Complexes:fac-PtIVMe3Complexes of BAB and BAM
Zhao, Shu-Bin; Wu, Gang; Wang, Suning; Organometallics 27 (2008) 1030–; doi:10.1021/om701264z

data_4083511
_publ_section_title
;
 Steric Impact of Neutral N,N-Chelates on the Structure and Stability of
 Five-Coordinate Platinum(IV) Complexes:fac-PtIVMe3Complexes of BAB and
 BAM
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1030
_journal_paper_doi               10.1021/om701264z
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C19 H21 F3 N4 O3 Pt S'
_chemical_formula_weight         637.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                92.6570(10)
_cell_angle_beta                 91.9620(10)
_cell_angle_gamma                104.9420(10)
_cell_formula_units_Z            2
_cell_length_a                   6.88210(10)
_cell_length_b                   10.91230(10)
_cell_length_c                   14.1919(2)
_cell_measurement_temperature    180(2)
_cell_volume                     1027.48(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8769
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    6.987
_exptl_absorpt_correction_T_max  0.4683
_exptl_absorpt_correction_T_min  0.2648
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.002
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0223P)^2^+0.7725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0413
_reflns_number_gt                4259
_reflns_number_total             4370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            compound3.cif
_cod_data_source_block           zs177
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4083511