<i>trans</i>-[1,3-Bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichlorido(triphenylphosphine-κ<i>P</i>)palladium(II)
Sevinçek, Resul; Türkmen, Hayati; Aygün, Muhittin; Çetinkaya, Bekir; García-Granda, Santiago; Acta Crystallographica Section C 63 (2007) m277–m279; doi:10.1107/S0108270107021622

data_2015989
_publ_section_title
<i>trans</i>-[1,3-Bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichlorido(triphenylphosphine-\k<i>P</i>)palladium(II)
_journal_coeditor_code           GD3106
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m277
_journal_page_last               m279
_journal_paper_doi               10.1107/S0108270107021622
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd Cl2 (C21 H26 N2) (C18 H15 P)]'
_chemical_formula_moiety         'C39 H41 Cl2 N2 P Pd'
_chemical_formula_sum            'C39 H41 Cl2 N2 P Pd'
_chemical_formula_weight         746.01
_chemical_name_systematic
;
trans-[1,3-Bis(2,4,6-trimethylphenyl)imidazolidin-2-
ylidene]dichlorido(triphenylphosphine-\kP)palladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.90(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.418(3)
_cell_length_b                   13.8020(17)
_cell_length_c                   14.982(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     3599.7(16)
_computing_cell_refinement       'CRYSDA (Beurskens <i>et al.</i>,  1999)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction
;
REFLEX (Garc\'ia-Granda et al., 1999; Lehman & Larsen, 1974;
Grant & Gabe, 1978)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7676
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        0.87
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.7821
_exptl_absorpt_correction_T_min  0.7601
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Katayama, 1986)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.928
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         7060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0884P)^2^+4.1023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                5215
_reflns_number_total             7060
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3106.cif
_cod_data_source_block           IV
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015989
_cod_database_fobs_code          2015989