Water adsorption in porous metal-organic frameworks and related materials.
Furukawa, Hiroyasu; Gándara, Felipe; Zhang, Yue-Biao; Jiang, Juncong; Queen, Wendy L.; Hudson, Matthew R.; Yaghi, Omar M.; Journal of the American Chemical Society 136 (2014) 4369–4381; doi:10.1021/ja500330a

data_4121462
_publ_section_title
;
 Water adsorption in porous metal-organic frameworks and related
 materials.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4369
_journal_page_last               4381
_journal_paper_doi               10.1021/ja500330a
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C4 H2.04 D1.01 O5.78 Zr'
_chemical_formula_weight         235.79
_chemical_name_systematic        ' ?'
_space_group_IT_number           201
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ab 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 :2'
_audit_creation_date             2013-10-02T18:29
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-10-02T18:29  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            24
_cell_length_a                   17.8736(5)
_cell_length_b                   17.8736
_cell_length_c                   17.8736
_cell_volume                     5710.00(16)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2013-10-02T18:29|D2O_LOADED_FREED_REM|wq|bt1
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        166.25
_pd_meas_2theta_range_min        1.5
_pd_meas_number_of_points        3296
_pd_phase_name
'from Z:/Users/wendyqueen/Desktop/research/Molecular Foundry/Projec'
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        166.2798
_pd_proc_2theta_range_min        1.5298
_pd_proc_info_datetime           2013-10-02T18:29:19
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    1849.38     2:   -713.749     3:    171.497     4:   -33.5340    
      5:    88.3239     6:   -74.6059     7:    62.6351     8:   -47.4093    
      9:    38.3582    10:   -22.2944    11:    4.94718    12:    5.85258    
;
_pd_proc_ls_peak_cutoff          0.00050
_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 0.0005 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0182
_pd_proc_ls_prof_wR_expected     0.0228
_pd_proc_ls_prof_wR_factor       0.0223
_pd_proc_number_of_points        3296
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.01
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_restraints     12
_refine_ls_R_Fsqd_factor         0.05931
_refine_ls_shift/su_max          3.43
_refine_ls_shift/su_mean         0.93
_reflns_d_resolution_high        1.076
_reflns_d_resolution_low         12.639
_reflns_limit_h_max              17
_reflns_limit_h_min              1
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_total             815
_cod_data_source_file            ja500330a_si_004.cif
_cod_data_source_block           MOF-801-D2O_LOADED
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (164
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (277
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5710.0(4)
_cod_original_sg_symbol_H-M      Pn-3
_cod_database_code               4121462
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000