[Pd(H<i>L</i>)Cl~2~] and [Pd<i>L</i>~2~], where H<i>L</i> is 2-(3-Pyrazolyl)pyridine
Ward, Michael D.; Fleming, James S.; Psillakis, Elefteria; Jeffery, John C.; McCleverty, Jon A.; Acta Crystallographica Section C 54 (1998) 609–612; doi:10.1107/S0108270197016399

data_2007251
_publ_section_title
;
 [Pd(H<i>L</i>)Cl~2~] and [Pd<i>L</i>~2~], where H<i>L</i> is
 2-(3-Pyrazolyl)pyridine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              609
_journal_page_last               612
_journal_paper_doi               10.1107/S0108270197016399
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Pd(C8 H6 N3)2]'
_chemical_formula_sum            'C16 H12 N6 Pd'
_chemical_formula_weight         394.72
_chemical_name_systematic
;
Bis[3-(2-pyridyl)pyrazolato]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'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.62(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.752(3)
_cell_length_b                   5.1373(8)
_cell_length_c                   12.288(2)
_cell_measurement_reflns_used    102
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3
_cell_volume                     717.8(3)
_computing_cell_refinement       'SAINT (Siemens, 1995b)'
_computing_data_collection       'SMART (Siemens, 1995b)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1995a)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 60
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'Siemens SMART area-detector'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4332
_diffrn_reflns_theta_full        50
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.43
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   'empirical (SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_obs   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      1.152
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_obs          .0177
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0281P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0501
_refine_ls_wR_factor_obs         .0495
_reflns_number_observed          1331
_reflns_number_total             1638
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1365.cif
_cod_data_source_block           PdL2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0281P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0281P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        717.9(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007251