<i>trans</i>-Dibromidobis(1-ethyl-3-methylimidazol-2-ylidene)palladium(II)
Madsen, Solveig R.; Lock, Nina; Overgaard, Jacob; Iversen, Bo B.; Acta Crystallographica Section E 67 (2011) m1205–; doi:10.1107/S1600536811030480

data_2231770
_publ_section_title
;
 <i>trans</i>-Dibromidobis(1-ethyl-3-methylimidazol-2-ylidene)palladium(II)
;
_journal_coeditor_code           ZK2019
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1205
_journal_paper_doi               10.1107/S1600536811030480
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd Br2 (C6 H10 N2)2]'
_chemical_formula_moiety         'C12 H20 Br2 N4 Pd1'
_chemical_formula_sum            'C12 H20 Br2 N4 Pd'
_chemical_formula_weight         486.54
_chemical_name_systematic
;
<i>trans</i>-Dibromidobis(1-ethyl-3-methylimidazol-2-ylidene)palladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.7410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3093(2)
_cell_length_b                   8.6868(2)
_cell_length_c                   12.0788(3)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      54.662
_cell_measurement_theta_min      5.47
_cell_volume                     853.62(4)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 12.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker X8 APEXII'
_diffrn_measurement_method
;
Narrow slices collected using \f and \w
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27485
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    5.761
_exptl_absorpt_correction_T_max  0.7111
_exptl_absorpt_correction_T_min  0.5851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.836
_refine_diff_density_min         -1.017
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.634
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.634
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0705P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                1894
_reflns_number_total             2582
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zk2019.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231770
_cod_database_fobs_code          2231770