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_4340394
_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            'C55 H78 Cl F15 N4 O4 Pt'
_chemical_formula_weight         1374.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.822(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8046(12)
_cell_length_b                   20.285(2)
_cell_length_c                   28.824(3)
_cell_measurement_temperature    566(2)
_cell_volume                     6284.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.1690
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            11647
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    2.364
_exptl_absorpt_correction_T_max  0.5574
_exptl_absorpt_correction_T_min  0.4917
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.485
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         11022
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.2038
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1680
_reflns_number_gt                4802
_reflns_number_total             11022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050800gsi20050519_120201.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0600P)^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^)+(0.0600P)^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      P2(1)/n
_cod_database_code               4340394