Insertion of a N-Heterocyclic Carbene (NHC) into a Platinum−Olefin Bond
Fantasia, Serena; Jacobsen, Heiko; Cavallo, Luigi; Nolan, Steven P.; Organometallics 26 (2007) 3286–; doi:10.1021/om700447u

data_4073541
_publ_section_title
;
 Insertion of a N-Heterocyclic Carbene (NHC) into a Platinum&#x2212;Olefin
 Bond
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3286
_journal_paper_doi               10.1021/om700447u
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C36 H49 Cl11 N2 Pt'
_chemical_formula_weight         1094.81
_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                85.523(13)
_cell_angle_beta                 76.160(12)
_cell_angle_gamma                64.850(12)
_cell_formula_units_Z            2
_cell_length_a                   11.169(6)
_cell_length_b                   11.922(6)
_cell_length_c                   19.510(10)
_cell_measurement_reflns_used    8587
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.43
_cell_measurement_theta_min      2.90
_cell_volume                     2283(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.759
_diffrn_measured_fraction_theta_max 0.759
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            43348
_diffrn_reflns_theta_full        39.27
_diffrn_reflns_theta_max         39.27
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    3.745
_exptl_absorpt_correction_T_max  0.9289
_exptl_absorpt_correction_T_min  0.5213
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            translucent
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         7.070
_refine_diff_density_min         -4.430
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         20496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0676
_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^)+(0.0415P)^2^+14.2009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1744
_reflns_number_gt                16623
_reflns_number_total             20496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700447u-file004.cif
_cod_data_source_block           sf109_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2282(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4073541