[1-Benzyl-3-(2-pyridyl)-1<i>H</i>-pyrazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]dichloridopalladium(II)
Chun-Sen Liu; Xue-Song Shi; Acta Crystallographica Section E 63 (2007) m2892–m2892; doi:10.1107/S1600536807054049

data_2216284
_publ_section_title
'[1-Benzyl-3-(2-pyridyl)-1<i>H</i>-pyrazole-\k^2^<i>N</i>^2^,<i>N</i>^3^]dichloridopalladium(II)'
_journal_coeditor_code           BT2570
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2892
_journal_page_last               m2892
_journal_paper_doi               10.1107/S1600536807054049
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd Cl2 (C15 H13 N3)]'
_chemical_formula_moiety         'C15 H13 Cl2 N3 Pd'
_chemical_formula_sum            'C15 H13 Cl2 N3 Pd'
_chemical_formula_weight         412.58
_chemical_name_systematic
;
[1-Benzyl-3-(2-pyridyl)-1<i>H</i>-pyrazole-
\k^2^<i>N</i>^2^,<i>N</i>^3^]dichloridopalladium(II)
;
_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                 98.356(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.965(6)
_cell_length_b                   8.958(3)
_cell_length_c                   17.482(6)
_cell_measurement_reflns_used    831
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4228
_cell_measurement_theta_min      2.6958
_cell_volume                     3093.4(18)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8670
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  0.8489
_exptl_absorpt_correction_T_min  0.7585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.488
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0294
_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^)+(0.0537P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                2508
_reflns_number_total             3163
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2570.cif
_cod_data_source_block           I
_cod_original_cell_volume        3093.4(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2216284
_cod_database_fobs_code          2216284