Pentafluorophenyl Complexes of Platinum Containing Intramolecular Pt...H Hydrogen Bridging Interactions. Crystal Structures of [NBu4][Pt(C6F5)3(8-hydroxyquinaldine)] and [NBu4][Pt(C6F5)3(8-methylquinoline)]
José María Casas; Larry R. Falvello; Juan Forniés; Antonio Martín; Alan J. Welch; Inorganic Chemistry 35 (1996) 6009–6014; doi:10.1021/ic960118+

data_4327714
_publ_section_title
;
 Pentafluorophenyl Complexes of Platinum Containing Intramolecular Pt...H
 Hydrogen Bridging Interactions. Crystal Structures of
 [NBu4][Pt(C6F5)3(8-hydroxyquinaldine)] and
 [NBu4][Pt(C6F5)3(8-methylquinoline)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6009
_journal_page_last               6014
_journal_paper_doi               10.1021/ic960118+
_journal_volume                  35
_journal_year                    1996
_chemical_formula_structural     '[NBu4][Pt(C6F5)3(hq')]'
_chemical_formula_sum            'C44 H45 F15 N2 O Pt'
_chemical_formula_weight         1097.91
_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                 102.88(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.376(6)
_cell_length_b                   11.786(4)
_cell_length_c                   20.473(7)
_cell_measurement_temperature    150
_cell_volume                     4322(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7873
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    3.348
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.452
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         7608
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.046
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_obs          0.0358
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+9.4656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0920
_refine_ls_wR_factor_obs         0.0808
_reflns_number_observed          6257
_reflns_number_total             7620
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9601182B.cif
_cod_data_source_block           a14
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+9.4656P] 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^)+(0.0299P)^2^+9.4656P] 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        4322.5(25)
_cod_database_code               4327714