Synthesis and in solution and solid state structural study of intramolecular Pt...H interactions in pentafluorophenyl platinum(II) complexes containing the ligands triazene, formamidine, and 2-aminopyridine.
Casas, José M; Diosdado, Beatriz E.; Falvello, Larry R.; Forniés, Juan; Martín, Antonio; Inorganic chemistry 44 (2005) 9444–9452; doi:10.1021/ic050800g

data_4340393
_publ_section_title
;
 Synthesis and in solution and solid state structural study of
 intramolecular Pt...H interactions in pentafluorophenyl platinum(II)
 complexes containing the ligands triazene, formamidine, and
 2-aminopyridine.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9444
_journal_page_last               9452
_journal_paper_doi               10.1021/ic050800g
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C39 H42 F15 N3 Pt'
_chemical_formula_weight         1032.85
_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                72.960(12)
_cell_angle_beta                 86.775(13)
_cell_angle_gamma                68.819(12)
_cell_formula_units_Z            2
_cell_length_a                   10.0918(12)
_cell_length_b                   11.5285(17)
_cell_length_c                   19.238(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1992.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7416
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    3.625
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1020
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         6984
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                6572
_reflns_number_total             6984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050800gsi20050519_120201.cif
_cod_data_source_block           3
_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.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^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^)+(0.0500P)^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        1992.3(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340393