#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/56/4115658.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4115658
loop_
_publ_author_name
'Miriam V. Bennett'
'Laurance G. Beauvais'
'Matthew P. Shores'
'Jeffrey R. Long'
_publ_contact_author
;
        Jeffrey R. Long
        Department of Chemistry
        University of California, Berkeley
        United States of America
;
_publ_contact_author_email       jlong@cchem.berkeley.edu
_publ_contact_author_fax         '510 643-3832'
_publ_contact_author_phone       '510 642-0860'
_publ_section_title
;
 Expanded Prussian Blue Analogues Incorporating [Re6Se8(CN)6]3-/4-
 Clusters: Adjusting Porosity via Charge Balance
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8022
_journal_page_last               8032
_journal_paper_doi               10.1021/ja0110473
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C6 Ga N6 O8 Re6 Se8'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.13025(12)
_cell_length_b                   14.13025
_cell_length_c                   14.13025
_cell_volume                     2821.30(2)
_computing_structure_refinement  GSAS
_pd_block_id                     'Jun 11 12:01:55 |PHASE_1||'
_pd_phase_name                   gapb
_refine_ls_number_parameters     30
_refine_ls_number_restraints     7
_refine_ls_shift/esd_max         0.04
_refine_ls_shift/esd_mean        0.00
_reflns_d_resolution_high        0.741
_reflns_d_resolution_low         8.158
_reflns_limit_h_max              21
_reflns_limit_h_min              1
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_observed          232
_cod_data_source_file            ja0110473_4.cif
_cod_data_source_block           GAPB_phase_1
_cod_depositor_comments          'Adding Fobs data.'
_cod_original_formula_sum        'Ga Re6 Se8 C6 N6 O8'
_cod_database_code               4115658
_cod_database_fobs_code          4115658
loop_
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loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ga 0.5 0.0 0.0 1.0 Uiso 0.0064(31) 4
Re 0.13144(15) 0.0 0.0 1.0 Uani 0.01131 24
Se 0.12529(7) 0.12529(7) 0.12529(7) 1.0 Uani 0.02699 32
C 0.2828(6) 0.0 0.0 1.0 Uiso 0.025 24
N 0.3656(8) 0.0 0.0 1.0 Uiso 0.025 24
O 0.25 0.25 0.25 1.0 Uiso 0.025 8
O1 0.3708 0.1292 0.1292 0.375 Uiso 0.06 32
O2 0.0 0.25 0.25 0.5 Uiso 0.06 24
