Dichlorido{2-[(3,5-diphenyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)methyl]pyridine-κ<i>N</i>}palladium(II)
Spencer, Lara C.; Guzei, Ilia A.; Segapelo, Tebogo V.; Darkwa, James; Acta Crystallographica Section C 68 (2012) m317–m319; doi:10.1107/S0108270112043119

data_2018639
_publ_section_title
;
 Dichlorido{2-[(3,5-diphenyl-1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)methyl]pyridine-\k<i>N</i>}palladium(II)
;
_journal_coeditor_code           KU3079
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m317
_journal_page_last               m319
_journal_paper_doi               10.1107/S0108270112043119
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd Cl2 (C21 H17 N3)]'
_chemical_formula_moiety         'C21 H17 Cl2 N3 Pd'
_chemical_formula_sum            'C21 H17 Cl2 N3 Pd'
_chemical_formula_weight         488.68
_chemical_name_systematic
;\ 
Dichlorido{2-[(3,5-diphenyl-1<i>H</i>-pyrazol-1-yl-\
\k<i>N</i>^2^)methyl]pyridine-\k<i>N</i>}palladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 116.8620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1226(10)
_cell_length_b                   14.6299(12)
_cell_length_c                   12.2580(10)
_cell_measurement_reflns_used    6759
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28.2769
_cell_measurement_theta_min      2.3419
_cell_volume                     1939.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010) and modiCIFer (Guzei, 2007)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker CCD-1000 area-detector'
_diffrn_measurement_method       '0.30\% \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26141
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.7546
_exptl_absorpt_correction_T_min  0.5753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.604
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0180
_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^)+(0.0278P)^2^+1.2359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                4638
_reflns_number_total             4815
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3079.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Correcting the _chemical_name_systematic data item value by replacing
 the '<\i>' tag with the '</i>' tag.

 Antanas Vaitkus,
 2018-10-11
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018639
_cod_database_fobs_code          2018639