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#$Date: 2017-08-18 11:32:54 +0300 (Fri, 18 Aug 2017) $
#$Revision: 199837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/67/1546787.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_1546787
loop_
_publ_author_name
'Getzschmann, Juergen'
'Senkovska, Irena'
'Wallacher, Dirk'
'Tovar, Michael'
'Fairen-Jimenez, David'
'Düren, Tina'
'van Baten, Jasper M.'
'Krishna, Rajamani'
'Kaskel, Stefan'
_publ_section_title
;
 Methane storage mechanism in the metal-organic framework Cu3(btc)2: An in
 situ neutron diffraction study
;
_journal_issue                   1-3
_journal_name_full               'Microporous and Mesoporous Materials'
_journal_page_first              50
_journal_page_last               58
_journal_paper_doi               10.1016/j.micromeso.2010.07.020
_journal_volume                  136
_journal_year                    2010
_chemical_formula_sum            'C24.5 H6 Cu3 D26 O12'
_chemical_formula_weight         735.3123
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.2795(2)
_cell_length_b                   26.2795(2)
_cell_length_c                   26.2795(2)
_cell_volume                     18148.9(2)
_diffrn_ambient_temperature      77(2)
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.816
_diffrn_reflns_number            1896
_diffrn_reflns_theta_max         8.000
_diffrn_reflns_theta_min         156.026
_pd_calc_method                  'Rietveld Refinement'
_pd_proc_ls_prof_R_factor        3.63
_pd_proc_ls_prof_wR_expected     2.71
_pd_proc_ls_prof_wR_factor       4.74
_cod_data_source_file            10.1016_j.micromeso.2010.07.020.cif
_cod_data_source_block           Loading-2
_cod_original_formula_sum        'C24.5 H6 D26 O12 Cu3'
_cod_database_code               1546787
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loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Cu Cu 0.00000 0.21749 0.21749 1.026(368)
Oac O 0.05262 0.18383 0.25673 1.039(243)
Ca C 0.07010 0.20355 0.29645 1.112(185)
Cb C 0.11297 0.17841 0.32159 1.112(185)
Cc C 0.13639 0.13639 0.30166 1.112(185)
H H 0.11956 0.11956 0.26062 3.279(596)
A C 0.1686(18) 0.1686(18) 0.1686(18) 1.5
B C 0.8717(17) 0.5 0.8717(17) 1.5
C C 0.8479(25) 0.5 0.6140(26) 1.5
D C 0.5501(56) 0.2323(48) 0 1.5
E C 0.25 0.25 0.25 1.5
I C 0.480(20) 0.00000 0.00000 1.5
