Bis[2-(2<i>H</i>-benzotriazol-2-yl)-4-methyl-6-(phenyliminomethyl-κ<i>N</i>)phenolato-κ<i>O</i>]palladium(II)
Su, Jing-Kai; Li, Chen-Yu; Ko, Bao-Tsan; Acta Crystallographica Section E 67 (2011) m1831–; doi:10.1107/S1600536811049555

data_2232925
_publ_section_title
;
 Bis[2-(2<i>H</i>-benzotriazol-2-yl)-4-methyl-6-(phenyliminomethyl-\k<i>N</i>)phenolato-\k<i>O</i>]palladium(II)
;
_journal_coeditor_code           RK2317
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1831
_journal_paper_doi               10.1107/S1600536811049555
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd (C20 H15 N4 O1)2]'
_chemical_formula_moiety         'C40 H30 N8 O2 Pd'
_chemical_formula_sum            'C40 H30 N8 O2 Pd'
_chemical_formula_weight         761.12
_chemical_name_systematic
;
Bis[2-(2<i>H</i>-benzotriazol-2-yl)-4-methyl-6-
(phenyliminomethyl-\k<i>N</i>)phenolato-\k<i>O</i>]palladium(II)
;
_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           SHELXL97
_cell_angle_alpha                78.8080(10)
_cell_angle_beta                 89.3570(10)
_cell_angle_gamma                63.5350(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7509(2)
_cell_length_b                   11.9846(2)
_cell_length_c                   13.4898(2)
_cell_measurement_reflns_used    9762
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.21
_cell_volume                     1662.20(5)
_computing_cell_refinement       '<i>SAINT-Plus</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 2008)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29546
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.9529
_exptl_absorpt_correction_T_min  0.8879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.485
_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     465
_refine_ls_number_reflns         8252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+1.0203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                6488
_reflns_number_total             8252
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2317.cif
_cod_data_source_block           I
_cod_database_code               2232925
_cod_database_fobs_code          2232925