Dimerization of a mixed-carbene Pd<sup>II</sup> dibromide complex by elemental iodine.
Jandl, Christian; Pöthig, Alexander; Acta crystallographica. Section C, Structural chemistry 73 (2017) 1131–1136; doi:10.1107/S2053229617016412

data_2311968
_publ_section_title
;
 Dimerization of a mixed-carbene Pd<sup>II</sup> dibromide complex by
 elemental iodine.
;
_journal_coeditor_code           OV3101
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              1131
_journal_page_last               1136
_journal_paper_doi               10.1107/S2053229617016412
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Pd2 Br2 (C22 H24 N2)2] (I5)2, C H2 Cl2'
_chemical_formula_moiety         'C44 H48 Br2 N4 Pd2 2+, 2(I5 -), C H2 Cl2'
_chemical_formula_sum            'C45 H50 Br2 Cl2 I10 N4 Pd2'
_chemical_formula_weight         2359.39
_chemical_name_systematic
;Di-\m-bromido-bis{[1-(cyclohepta-2,4,6-trien-2-yl-1-ylidene-\k<i>C</i>^1^)-3-(2,6-diisopropylphenyl)imidazol-4-in-2-ylidene]palladium(II)}
bis(pentaiodide) dichloromethane monosolvate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                113.316(3)
_cell_angle_beta                 103.239(3)
_cell_angle_gamma                100.711(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1277(10)
_cell_length_b                   13.5001(16)
_cell_length_c                   14.6344(17)
_cell_measurement_reflns_used    9279
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.3193
_cell_measurement_theta_min      2.4078
_cell_volume                     1533.0(3)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009), enCIFer (Allen <i>et al.</i>,  2004) and
publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b) and shelXle (H\"ubschle <i>et al.</i>,
2011)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  'Bruker Photon CMOS'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52411
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    7.045
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS2014; Bruker, 2014)
;
_exptl_crystal_colour            red-black
_exptl_crystal_density_diffrn    2.555
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.113
_refine_diff_density_max         2.730
_refine_diff_density_min         -1.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         7307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0233
_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^)+(0.0125P)^2^+5.9696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                6600
_reflns_number_total             7307
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3101sup1.cif
_cod_data_source_block           I
_cod_database_code               2311968
_shelx_hkl_checksum              58544
_shelx_res_checksum              8998
_shelx_fab_checksum              82551