Pd(II) Complexes with Polydentate Nitrogen Ligands. Molecular Recognition and Dynamic Behavior Involving Pd-N Bond Rupture. X-ray Molecular Structures of [{Pd(C~6~HF~4~)~2~}(bpzm)] and [{PdΜ^3^-(C~4~H~7~)}~2~(bpzm)]CF~3~SO~3~)~2~ [bpzpm = 4,6-Bis(pyrazol-1-yl)pyrimidine]
Felipe Gómez-de la Torre; Antonio de la Hoz; Félix A. Jalón; Blanca R. Manzano; Ana M. Rodríguez; José Elguero; Martín Martínez-Ripoll; Inorganic Chemistry 39 (2000) 1152–1162; doi:10.1021/ic990495x

data_4300035
_publ_section_title
;
Pd(II) Complexes with Polydentate Nitrogen Ligands. Molecular Recognition
and Dynamic Behavior Involving Pd-N Bond Rupture. X-ray Molecular Structures of
[{Pd(C~6~HF~4~)~2~}(bpzm)] and [{Pd\M^3^-(C~4~H~7~)}~2~(bpzm)]CF~3~SO~3~)~2~
[bpzpm = 4,6-Bis(pyrazol-1-yl)pyrimidine]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1152
_journal_page_last               1162
_journal_paper_doi               10.1021/ic990495x
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C20 H22 F6 N6 O6 Pd2 S2'
_chemical_formula_weight         833.36
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.368(2)
_cell_length_b                   16.191(3)
_cell_length_c                   20.228(6)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     3009.1(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'PW1100 diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0085
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3095
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.416
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.199
_refine_ls_goodness_of_fit_obs   1.185
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3095
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.207
_refine_ls_restrained_S_obs      1.194
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_obs          0.0361
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+14.5821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0945
_refine_ls_wR_factor_obs         0.0875
_reflns_number_observed          2750
_reflns_number_total             3095
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+14.5821P] 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^)+(0.0294P)^2^+14.5821P] 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        3009.1(12)
_cod_database_code               4300035