Synthesis and crystal structure of <i>trans</i>-dichlorido[3-methyl-1-(4-vinylbenzyl)-1<i>H</i>-imidazol-3-ium-2-yl-κ<i>C</i>^2^](4-phenylpyridine-κ<i>N</i>)palladium(II)
Majeed, Maitham H.; Wendt, Ola F.; Acta Crystallographica Section E 72 (2016) 534–537; doi:10.1107/S2056989016004394

data_2241612
_publ_section_title
;
 Synthesis and crystal structure of
 <i>trans</i>-dichlorido[3-methyl-1-(4-vinylbenzyl)-1<i>H</i>-imidazol-3-ium-2-yl-\k<i>C</i>^2^](4-phenylpyridine-\k<i>N</i>)palladium(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              534
_journal_page_last               537
_journal_paper_doi               10.1107/S2056989016004394
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Pd Cl2 (C11 H9 N) (C13 H14 N2)]'
_chemical_formula_moiety         'C24 H23 Cl2 N3 Pd'
_chemical_formula_sum            'C24 H23 Cl2 N3 Pd'
_chemical_formula_weight         530.75
_chemical_name_systematic
<i>trans</i>-Dichlorido[3-methyl-1-(4-vinylbenzyl)-1<i>H</i>-imidazol-3-ium-2-yl-\k<i>C</i>^2^](4-phenylpyridine-\k<i>N</i>)palladium(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                95.692(3)
_cell_angle_beta                 97.267(3)
_cell_angle_gamma                103.574(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8768(3)
_cell_length_b                   12.2939(5)
_cell_length_c                   12.6120(4)
_cell_measurement_reflns_used    11991
_cell_measurement_temperature    183.05(10)
_cell_measurement_theta_max      32.8275
_cell_measurement_theta_min      2.5270
_cell_volume                     1167.09(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SUPERFLIP</i> (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      183.05(10)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28730
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.532
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         7116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+0.2776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                6179
_reflns_number_total             7116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5447sup1.cif
_cod_data_source_block           I
_cod_database_code               2241612
_shelx_hkl_checksum              43333
_shelx_res_checksum              18690
_cod_database_fobs_code 2241612