MOF Crystal Chemistry Paving the Way to Gas Storage Needs: Aluminum-Based soc-MOF for CH4, O2, and CO2 Storage.
Alezi, Dalal; Belmabkhout, Youssef; Suyetin, Mikhail; Bhatt, Prashant M.; Weseliński, Łukasz J; Solovyeva, Vera; Adil, Karim; Spanopoulos, Ioannis; Trikalitis, Pantelis N.; Emwas, Abdul-Hamid; Eddaoudi, Mohamed; Journal of the American Chemical Society 137 (2015) 13308–13318; doi:10.1021/jacs.5b07053

data_4129499
_publ_section_title
;
 MOF Crystal Chemistry Paving the Way to Gas Storage Needs: Aluminum-Based
 soc-MOF for CH4, O2, and CO2 Storage.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13308
_journal_page_last               13318
_journal_paper_doi               10.1021/jacs.5b07053
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C75 H48 Al3 Cl O16'
_chemical_formula_weight         1321.52
_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
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_cell_angle_gamma                90
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_cell_length_c                   35.9340(8)
_cell_measurement_reflns_used    52577
_cell_measurement_temperature    250
_cell_measurement_theta_max      40.4
_cell_measurement_theta_min      9.0
_cell_volume                     46399.9(18)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      250
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_wavelength     1.0402
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       44
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_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            247684
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_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        38.618
_diffrn_reflns_theta_max         40.447
_diffrn_reflns_theta_min         1.173
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
crystalclear (Rigaku)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    0.378
_exptl_crystal_description       Cube
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_exptl_crystal_size_max          0.100
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_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.859
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         8139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.515
_refine_ls_R_factor_all          0.2083
_refine_ls_R_factor_gt           0.1494
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4034
_refine_ls_wR_factor_ref         0.4365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4865
_reflns_number_total             8139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b07053_si_002.cif
_cod_data_source_block           Al-parent
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        46400(3)
_cod_database_code               4129499
_shelxl_version_number           2013-4
_shelx_res_checksum              32224
_shelx_hkl_checksum              82970