<i>trans</i>-Bis[1-(2-anilino-2-oxoethyl)-3-benzyl-1<i>H</i>-imidazol-2-yl]palladium(II) methanol disolvate
Lee, Hon Man; Chang, Yu-Chuan; Acta Crystallographica Section E 67 (2011) m467–; doi:10.1107/S1600536811007768

data_2229639
_publ_section_title
;
 <i>trans</i>-Bis[1-(2-anilino-2-oxoethyl)-3-benzyl-1<i>H</i>-imidazol-2-yl]palladium(II)
 methanol disolvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m467
_journal_paper_doi               10.1107/S1600536811007768
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd (C18 H16 N3 O)2], 2C H4 O'
_chemical_formula_moiety         'C36 H32 N6 O2 Pd, 2(C H4 O)'
_chemical_formula_sum            'C38 H40 N6 O4 Pd'
_chemical_formula_weight         751.16
_chemical_name_systematic
;
<i>trans</i>-Bis[1-(2-anilino-2-oxoethyl)-3-benzyl-1<i>H</i>-
imidazol-2-yl]palladium(II) methanol disolvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.822(2)
_cell_length_b                   9.0616(11)
_cell_length_c                   21.473(3)
_cell_measurement_reflns_used    3616
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      2.7
_cell_volume                     3467.8(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'DIAMOND (Brandenburg, 2006)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45827
_diffrn_reflns_theta_full        28.65
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.9547
_exptl_absorpt_correction_T_min  0.8040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.668
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+3.0876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                2695
_reflns_number_total             4451
_reflns_threshold_expression     I>2\s
_cod_data_source_file            fj2398.cif
_cod_data_source_block           I
_cod_original_cell_volume        3467.8(7)
_cod_database_code               2229639
_cod_database_fobs_code          2229639