Dibromo[2,2',3,3'-tetrahydro-3,3'-bis(4-methoxybenzyl)-1,1'-methylenedi-1<i>H</i>-imidazole-κ^2^<i>C</i>^2^,<i>C</i>^2'^]palladium(II)
Lee, Hon Man; Chiu, Pei Ling; Acta Crystallographica Section E 60 (2004) m1276–m1277; doi:10.1107/S1600536804018574

data_2204118
_publ_section_title
Dibromo[2,2',3,3'-tetrahydro-3,3'-bis(4-methoxybenzyl)-1,1'-methylenedi-1<i>H</i>-imidazole-\k^2^<i>C</i>^2^,<i>C</i>^2'^]palladium(II)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1276
_journal_page_last               m1277
_journal_paper_doi               10.1107/S1600536804018574
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Pd Br2 (C23 H24 N4 O2)]'
_chemical_formula_moiety         'C23 H24 Br2 N4 O2 Pd'
_chemical_formula_sum            'C23 H24 Br2 N4 O2 Pd'
_chemical_formula_weight         654.68
_chemical_name_systematic
;
Dibromo[2,2',3,3'-tetrahydro-3,3'-bis(4-methoxylbenzyl)-1,1'-methylenedi-
1H-imidazole-\k^2^C^2^,C^2'^]palladium(II)
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.41(3)
_cell_length_b                   15.41(3)
_cell_length_c                   8.617(12)
_cell_measurement_reflns_used    3022
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      2.6
_cell_volume                     1772(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.1031
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13263
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.195
_exptl_absorpt_correction_T_max  0.4525
_exptl_absorpt_correction_T_min  0.4008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.189
_refine_diff_density_min         -1.493
_refine_ls_abs_structure_details 'Flack (1983), 2914 Friedel pairs [CHECK]'
_refine_ls_abs_structure_Flack   0.029(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5870
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0373P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                4809
_reflns_number_total             5870
_reflns_threshold_expression     I>2\s
_cod_data_source_file            br6157.cif
_cod_data_source_block           I
_cod_database_code               2204118
_cod_database_fobs_code          2204118