<i>trans</i>-Bis[3-(2-fluorophenyl)-1-(4-nitrophenyl)triazenido-κ<i>N</i>^3^]bis(pyridine-κ<i>N</i>)palladium(II)
Hörner, Manfredo; Visentin, Lorenzo do C.; Dahmer, Marisa; Bordinhao, Jairo; Acta Crystallographica Section C 58 (2002) m286–m287; doi:10.1107/S0108270102004602

data_2012698
_publ_section_title
<i>trans</i>-Bis[3-(2-fluorophenyl)-1-(4-nitrophenyl)triazenido-\k<i>N</i>^3^]bis(pyridine-\k<i>N</i>)palladium(II)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m286
_journal_page_last               m287
_journal_paper_doi               10.1107/S0108270102004602
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Pd (C5 H5 N)2 (C12 H8 F N4 O2)2]'
_chemical_formula_moiety         'C34 H26 F2  N10  O4 Pd'
_chemical_formula_sum            'C34 H26 F2 N10 O4 Pd'
_chemical_formula_weight         783.07
_chemical_name_systematic
;
trans-Bis[3-(2-fluorophenyl)-1-(4-nitrophenyl)triazenido-\kN^3^]bis(pyridine-
\kN)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
_cell_angle_alpha                110.058(14)
_cell_angle_beta                 93.437(13)
_cell_angle_gamma                109.012(19)
_cell_formula_units_Z            1
_cell_length_a                   8.941(2)
_cell_length_b                   9.732(2)
_cell_length_c                   10.9449(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.6
_cell_volume                     829.8(3)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3149
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0476P)^2^ where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.105
_reflns_number_gt                2446
_reflns_number_total             2947
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1195.cif
_cod_data_source_block           I
_cod_original_cell_volume        829.9(3)
_cod_original_formula_sum        'C34 H26 F2  N10  O4 Pd'
_cod_database_code               2012698
_cod_database_fobs_code          2012698