(μ-3,5-Diphenylpyrazolato-κ^2^<i>N</i>:<i>N</i>')bis(2,2':6',2''-terpyridyl-κ^3^<i>N</i>)palladium(II) trinitrate
Hai-Ping Huang; Hong-Wei Ma; Acta Crystallographica Section E 63 (2007) m1202–m1203; doi:10.1107/S1600536807013463

data_2213482
_publ_section_title
;(\m-3,5-Diphenylpyrazolato-\k^2^<i>N</i>:<i>N</i>')bis(2,2':6',2''-terpyridyl-\k^3^<i>N</i>)palladium(II)
 trinitrate
;
_journal_coeditor_code           NG2236
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1202
_journal_page_last               m1203
_journal_paper_doi               10.1107/S1600536807013463
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd2 (C15 H22 N2) (C15 H11 N3)2] (N O3)3'
_chemical_formula_moiety         'C45 H33 N8 Pd2 3+, 3(N O3 -)'
_chemical_formula_sum            'C45 H33 N11 O9 Pd2'
_chemical_formula_weight         1084.62
_chemical_name_systematic
;
(\m-3,5-Diphenylpyrazolato-\k^2^N:N')bis(2,2':6',2''-terpyridyl-
\k^3^N)palladium(II) trinitrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 122.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.917(5)
_cell_length_b                   12.191(2)
_cell_length_c                   16.116(3)
_cell_measurement_reflns_used    4879
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.51
_cell_volume                     4272(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1999)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7944
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.8750
_exptl_absorpt_correction_T_min  0.8036
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.499
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4070
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0513
_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^)+(0.026P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                3366
_reflns_number_total             4070
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2236.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213482
_cod_database_fobs_code          2213482