Stereochemical Analysis of Palladium(II) Complexes of the Selenium Coronands 1,5,9,13-Tetraselenacyclohexadecane and 1,5,9,13,17,21-Hexaselenacyclotetracosane
Raymond J. Batchelor; Frederick W. B. Einstein; Ian D. Gay; Jian Gu; B. Mario Pinto; Xuemin Zhou; Inorganic Chemistry 35 (1996) 3667–3674; doi:10.1021/ic951151j

data_4324063
_publ_contact_author
; 
      Prof. Frederick W.B. Einstein
      Department of Chemistry
      Simon Fraser University
      Burnaby, British Columbia
      Canada      V5A 1S6
;
_publ_contact_author_email       einstein@sfu.ca
_publ_contact_author_fax         '604 291 3765'
_publ_contact_author_phone       '604 291 4878'
_publ_section_title
;
 Stereochemical Analysis of Palladium(II) Complexes of the Selenium
 Coronands 1,5,9,13-Tetraselenacyclohexadecane and
 1,5,9,13,17,21-Hexaselenacyclotetracosane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3667
_journal_page_last               3674
_journal_paper_doi               10.1021/ic951151j
_journal_volume                  35
_journal_year                    1996
_chemical_formula_moiety         'Pd2 Se6 Cl6 F8 C20 B2 H40 '
_chemical_formula_sum            'C20 H40 B2 Cl6 F8 Pd2 Se6'
_chemical_formula_weight         1353.42
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.16(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.421(2)
_cell_length_b                   19.353(2)
_cell_length_c                   12.397(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    195
_cell_measurement_theta_max      21.00
_cell_measurement_theta_min      15.00
_cell_volume                     3938.9(11)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES and CRYSTALS'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      195
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5417
_diffrn_reflns_theta_max         23
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.86
_exptl_absorpt_correction_T_max  0.385
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_description       block
_exptl_crystal_F_000             2559.64
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.0(2)
_refine_ls_goodness_of_fit_obs   1.49
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         3793
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.25
_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_obs         0.047
_reflns_number_observed          3793
_reflns_number_total             5417
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ic951151j_1.cif
_cod_data_source_block           pd2se6
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-19

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_formula_sum        'Pd2 Se6 Cl6 F8 C20 B2 H40 '
_cod_database_code               4324063