Synthesis of Mixed NHC/L Platinum(II) Complexes: Restricted Rotation of the NHC Group
Newman, Christopher P.; Deeth, Robert J.; Clarkson, Guy J.; Rourke, Jonathan P.; Organometallics 26 (2007) 6225–; doi:10.1021/om700671y

data_4072442
_publ_section_title
;
 Synthesis of Mixed NHC/L Platinum(II) Complexes:&#x00A0; Restricted
 Rotation of the NHC Group
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6225
_journal_paper_doi               10.1021/om700671y
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C22 H22 Cl2 F2 N4 Pt'
_chemical_formula_weight         646.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 94.401(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.589(4)
_cell_length_b                   15.738(8)
_cell_length_c                   7.515(4)
_cell_measurement_temperature    180(2)
_cell_volume                     1130.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_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  0.1595
_diffrn_reflns_av_sigmaI/netI    0.0967
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7475
_diffrn_reflns_theta_full        28.96
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    6.474
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_refine_diff_density_max         9.087
_refine_diff_density_min         -3.556
_refine_diff_density_rms         0.442
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(8)
_refine_ls_extinction_coef       0.024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.723
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3871
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.723
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0886
_refine_ls_shift/su_max          0.331
_refine_ls_shift/su_mean         0.075
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2191
_reflns_number_gt                3507
_reflns_number_total             3871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cifs.cif
_cod_data_source_block           2
_cod_original_cell_volume        1130.8(9)
_cod_database_code               4072442