Crystal structure of [<i>N</i>,<i>N</i>'-bis(4-methylphenyl)-1,2-diphenylethane-1,2-diimine-κ^2^<i>N</i>,<i>N</i>']dichloridopalladium(II) methanol monosolvate
Peñaloza, Alfredo; Fronczek, Frank R.; Isovitsch, Ralph; Acta Crystallographica Section E 71 (2015) m164–m165; doi:10.1107/S2056989015014851

data_2241013
_publ_section_title
;
 Crystal structure of
 [<i>N</i>,<i>N</i>'-bis(4-methylphenyl)-1,2-diphenylethane-1,2-diimine-\k^2^<i>N</i>,<i>N</i>']dichloridopalladium(II)
 methanol monosolvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m164
_journal_page_last               m165
_journal_paper_doi               10.1107/S2056989015014851
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Pd Cl2 (C28 H24 N2)], C H4 O'
_chemical_formula_moiety         'C28 H24 Cl2 N2 Pd, C H4 O'
_chemical_formula_sum            'C29 H28 Cl2 N2 O Pd'
_chemical_formula_weight         597.83
_chemical_name_systematic
;
[<i>N</i>,<i>N</i>'-Bis(4-methylphenyl)-1,2-diphenylethane-1,2-\
diimine-\k^2^<i>N</i>,<i>N</i>']dichloridopalladium(II) methanol monosolvate
;
_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                108.992(2)
_cell_angle_beta                 93.900(3)
_cell_angle_gamma                92.457(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8213(3)
_cell_length_b                   12.3364(3)
_cell_length_c                   12.7697(4)
_cell_measurement_reflns_used    4900
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.75
_cell_volume                     1307.83(7)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12258
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.9458
_exptl_absorpt_correction_T_min  0.8309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.637
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5965
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0243P)^2^+0.2447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                5026
_reflns_number_total             5965
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5193sup1.cif
_cod_data_source_block           I
_cod_database_code               2241013
_cod_database_fobs_code 2241013