Reactivity of Coordinatively Unsaturated Bis(N-heterocyclic carbene) Pt(II) Complexes toward H2. Crystal Structure of a 14-Electron Pt(II) Hydride Complex.
Rivada-Wheelaghan, Orestes; Roselló-Merino, Marta; Ortuño, Manuel A; Vidossich, Pietro; Gutiérrez-Puebla, Enrique; Lledós, Agustí; Conejero, Salvador; Inorganic chemistry 53 (2014) 4257–4268; doi:10.1021/ic500705t

data_4338107
_publ_section_title
;
 Reactivity of Coordinatively Unsaturated Bis(N-heterocyclic carbene)
 Pt(II) Complexes toward H2. Crystal Structure of a 14-Electron Pt(II)
 Hydride Complex.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4257
_journal_page_last               4268
_journal_paper_doi               10.1021/ic500705t
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C54 H72 F6 N4 Pt Sb'
_chemical_formula_sum            'C54 H72 F6 N4 Pt Sb'
_chemical_formula_weight         1208.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 100.226(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.447(4)
_cell_length_b                   17.823(4)
_cell_length_c                   17.148(4)
_cell_measurement_reflns_used    9280
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      62.00
_cell_measurement_theta_min      3.57
_cell_volume                     5248(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker APEX2'
_computing_publication_material  'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'bruker Axion area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         micro-source
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15552
_diffrn_reflns_theta_full        62.12
_diffrn_reflns_theta_max         62.12
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    9.489
_exptl_absorpt_correction_T_max  0.7521
_exptl_absorpt_correction_T_min  0.5835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   APEX2
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+2.6066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                3719
_reflns_number_total             4058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500705t_si_001.cif
_cod_data_source_block           ptsevilla_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 4338107.cif.
;
_cod_original_cell_volume        5247.6(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4338107