N-Heterocyclic Carbenes in the Synthesis of Axially Chiral Square-Planar Platinum Complexes
Brissy, Delphine; Skander, Myriem; Retailleau, Pascal; Marinetti, Angela; Organometallics 26 (2007) 5782–; doi:10.1021/om700839y

data_4074039
_publ_section_title
;
 N-Heterocyclic Carbenes in the Synthesis of Axially Chiral Square-Planar
 Platinum Complexes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5782
_journal_paper_doi               10.1021/om700839y
_journal_volume                  26
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C44 H41 I N3 P2 Pt, I, 1.25(C H2 Cl2)'
_chemical_formula_sum            'C45.25 H43.5 Cl2.5 I2 N3 P2 Pt'
_chemical_formula_weight         1228.79
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.398(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.157(3)
_cell_length_b                   22.071(5)
_cell_length_c                   11.089(3)
_cell_measurement_reflns_used    3983
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      0.41
_cell_volume                     2427.9(11)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) COLLECT (Hooft, 1998)'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) COLLECT (Hooft, 1998)'
_computing_data_reduction        'HKL package (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1980-2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .988
_diffrn_measured_fraction_theta_max .988
_diffrn_measurement_device_type  'Nonius kappa-CCD diffractometer'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20639
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    4.397
_exptl_absorpt_correction_T_max  0.53675
_exptl_absorpt_correction_T_min  0.37450
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'N.W. Alcock (1970). Cryst. Computing, p271'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'epitaxially twinned prism'
_exptl_crystal_F_000             1185
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.166
_refine_diff_density_min         -2.472
_refine_diff_density_rms         .214
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         4364
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1261P)^2^+12.8171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                6603
_reflns_number_total             8282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700839y-file003.cif
_cod_data_source_block           db089gaussian
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C45.25 H43.50 Cl2.50 I2 N3 P2 Pt'
_cod_database_code               4074039