Bis[bis(2-pyridyl-<i>N</i>) sulfide]palladium(II) Bis(tetrafluoroborate)
Nicolò, F.; Bruno, G.; Tresoldi, G.; Acta Crystallographica Section C 52 (1996) 2188–2191; doi:10.1107/S010827019600604X

data_2005410
_publ_section_title
;
 Bis[bis(2-pyridyl-<i>N</i>) sulfide]palladium(II)
 Bis(tetrafluoroborate)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2188
_journal_page_last               2191
_journal_paper_doi               10.1107/S010827019600604X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pd (C10 H8 N2 S)2] (B F4)2'
_chemical_formula_moiety         'C20 H16 N4 Pd S2 2+, 2( B F4 1-)'
_chemical_formula_sum            'C20 H16 B2 F8 N4 Pd S2'
_chemical_formula_weight         656.5
_chemical_name_systematic
;
bis[bis(2-pyridyl)sulphide]palladium(II) bis(tetrafluoroborate)
;
_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                90.0
_cell_angle_beta                 101.17(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.603(1)
_cell_length_b                   11.701(2)
_cell_length_c                   14.434(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.4
_cell_measurement_theta_min      8.0
_cell_volume                     1259.8(3)
_computing_cell_refinement       P3/V
_computing_data_collection       'P3/V (Siemens, 1989)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'SHELXTL-Plus, PARST'
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens R3m/v diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4065
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.6820
_exptl_absorpt_correction_T_min  0.5658
_exptl_absorpt_correction_type   '\y scan (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            brune
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.48
_refine_ls_hydrogen_treatment    'H atoms: riding model, fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_obs          0.0272
_refine_ls_shift/esd_max         0.095
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0359
_refine_ls_wR_factor_obs         0.0314
_reflns_number_observed          2058
_reflns_number_total             2897
_reflns_observed_criterion       'F > 6\s(F)'
_cod_data_source_file            na1236.cif
_cod_data_source_block           tres1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0004F^2^]' 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^(F)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005410
_cod_database_fobs_code          2005410