Exceptionally High Acetylene Uptake in a Microporous Metal-Organic Framework with Open Metal Sites
Shengchang Xiang; Wei Zhou; Jose M. Gallegos; Yun Liu; Banglin Chen; Journal of the American Chemical Society 131 (2009) 12415–12419; doi:10.1021/ja904782h

data_4104958
_publ_section_title
;
 Exceptionally High Acetylene Uptake in a Microporous Metal-Organic
 Framework with Open Metal Sites
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12415
_journal_page_last               12419
_journal_paper_doi               10.1021/ja904782h
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C7.12 H2 Cu D1.12 O4'
_chemical_formula_weight         217.36
_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'
_audit_author_name               'Yun Liu'
_audit_creation_date             2009-05-28T17:56
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-05-28T17:56  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            48
_cell_length_a                   26.32560(23)
_cell_length_b                   26.3256
_cell_length_c                   26.3256
_cell_volume                     18244.62(16)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.0782
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2009-05-28T17:56|HKUST_HD|Yun_Liu|BT1
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        166.25
_pd_meas_2theta_range_min        3.0
_pd_phase_name                   HKUST
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        166.2758
_pd_proc_2theta_range_min        3.0258
_pd_proc_info_datetime           2009-05-28T17:56:42
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 10 terms.
 Shifted Chebyshev function of 1st kind
      1:    330.155     2:   -125.698     3:    67.4329     4:   -26.1994    
      5:    26.5157     6:   -18.6371     7:    10.6664     8:   -6.45064    
      9:    3.94542    10:  -0.821443    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0404
_pd_proc_ls_prof_wR_expected     0.0527
_pd_proc_ls_prof_wR_factor       0.0486
_refine_ls_goodness_of_fit_all   0.92
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_restraints     12
_refine_ls_R_Fsqd_factor         0.05933
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            ja904782h_si_001_2.cif
_cod_data_source_block           HKUST_HD_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (26 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (31
time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        18244.6(5)
_cod_original_formula_sum        'C7.12 H2 D1.12 Cu O4'
_cod_database_code               4104958
_cod_database_fobs_code          4104958