Bis[1-benzyl-3-(quinolin-8-ylmethyl)-2,3-dihydro-1<i>H</i>-imidazol-2-yl]dibromidopalladium(II) acetonitrile disolvate
Sun, Jiafeng; Wang, Guixiang; Acta Crystallographica Section E 67 (2011) m165–; doi:10.1107/S1600536811000973

data_2229308
_publ_section_title
;
 Bis[1-benzyl-3-(quinolin-8-ylmethyl)-2,3-dihydro-1<i>H</i>-imidazol-2-yl]dibromidopalladium(II)
 acetonitrile disolvate
;
_journal_coeditor_code           ZQ2083
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m165
_journal_paper_doi               10.1107/S1600536811000973
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd Br2 (C20 H17 N3)2], 2C2 H3 N'
_chemical_formula_moiety         'C40 H34 Br2 N6 Pd, 2(C2 H3 N)'
_chemical_formula_sum            'C44 H40 Br2 N8 Pd'
_chemical_formula_weight         947.06
_chemical_name_systematic
;
Bis[1-benzyl-3-(quinolin-8-ylmethyl)-2,3-dihydro-1<i>H</i>-imidazol-2-
yl]dibromidopalladium(II) acetonitrile 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                101.506(5)
_cell_angle_beta                 90.842(5)
_cell_angle_gamma                107.944(4)
_cell_formula_units_Z            1
_cell_length_a                   8.179(3)
_cell_length_b                   10.769(4)
_cell_length_c                   11.928(4)
_cell_measurement_reflns_used    1719
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.42
_cell_volume                     976.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0999
_diffrn_reflns_av_sigmaI/netI    0.1060
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5311
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.566
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.645
_refine_diff_density_min         -1.902
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0905P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                2548
_reflns_number_total             3728
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2083.cif
_cod_data_source_block           I
_cod_original_cell_volume        976.1(6)
_cod_database_code               2229308
_cod_database_fobs_code          2229308