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_4324064
_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         'Pd Se4 F8 C12 B2 H24 '
_chemical_formula_sum            'C12 H24 B2 F8 Pd Se4'
_chemical_formula_weight         764.2
_chemical_name_systematic        ?
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.356(1)
_cell_length_b                   10.937(1)
_cell_length_c                   16.233(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      42
_cell_measurement_theta_min      30
_cell_volume                     2193.7(4)
_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      295
_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
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_diffrn_reflns_limit_k_min       0
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_diffrn_standards_interval_time  80
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_exptl_absorpt_correction_T_min  0.211
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.314
_exptl_crystal_description       plate
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0005F^2^)'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            ic951151j_2.cif
_cod_data_source_block           pdse4
_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)+0.0005F^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)+0.0005F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Pd Se4 F8 C12 B2 H24 '
_cod_database_code               4324064