<i>trans</i>-Bis{1-[2-(2,6-diisopropylanilino)phenyl]-3-isopropylimidazolin-2-ylidenyl-κ<i>C</i>^2^}diiodidopalladium(II) benzene disolvate
Daly, Christopher G.; Singh, Kuldip; Cross, Warren B.; Acta Crystallographica Section E 67 (2011) m668–; doi:10.1107/S1600536811015431

data_2230448
_publ_section_title
;
 <i>trans</i>-Bis{1-[2-(2,6-diisopropylanilino)phenyl]-3-isopropylimidazolin-2-ylidenyl-\k<i>C</i>^2^}diiodidopalladium(II)
 benzene disolvate
;
_journal_coeditor_code           PV2410
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m668
_journal_paper_doi               10.1107/S1600536811015431
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd I2 (C24 H31 N3)2], 2C6 H6'
_chemical_formula_moiety         'C48 H62 I2 N6 Pd, 2(C6 H6)'
_chemical_formula_sum            'C60 H74 I2 N6 Pd'
_chemical_formula_weight         1239.45
_chemical_name_systematic
;
<i>trans</i>-Bis{1-[2-(2,6-diisopropylanilino)phenyl]-3-
isopropylimidazolin-2-ylidenyl-\k<i>C</i>^2^}diiodidopalladium(II)
benzene disolvate
;
_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                81.572(8)
_cell_angle_beta                 78.819(9)
_cell_angle_gamma                76.411(8)
_cell_formula_units_Z            1
_cell_length_a                   8.998(4)
_cell_length_b                   12.000(5)
_cell_length_c                   13.839(6)
_cell_measurement_reflns_used    580
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.404
_cell_measurement_theta_min      2.362
_cell_volume                     1416.9(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction
'SAINT (Bruker, 2000) and SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX 2000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.1060
_diffrn_reflns_av_sigmaI/netI    0.1597
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11207
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.922
_refine_diff_density_min         -1.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0631
_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^)+(0.0350P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                3317
_reflns_number_total             5500
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2410.cif
_cod_data_source_block           I
_cod_original_cell_volume        1417.0(10)
_cod_database_code               2230448
_cod_database_fobs_code          2230448