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_4129500
_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 H45 Al3 Cl O16'
_chemical_formula_weight         1318.50
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P m -3 n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.7316(2)
_cell_length_b                   35.7316(2)
_cell_length_c                   35.7316(2)
_cell_measurement_reflns_used    38842
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      40.4
_cell_measurement_theta_min      9.0
_cell_volume                     45620.2(4)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_wavelength     1.04020
_diffrn_reflns_av_R_equivalents  0.1886
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            250519
_diffrn_reflns_theta_full        40.44
_diffrn_reflns_theta_max         40.44
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
crystalclear (rigaku) 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             5432
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         8042
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.251
_refine_ls_R_factor_all          0.2242
_refine_ls_R_factor_gt           0.1498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3979
_refine_ls_wR_factor_ref         0.4287
_reflns_number_gt                3439
_reflns_number_total             8042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b07053_si_003.cif
_cod_data_source_block           al-napthalene
_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.

data item '_symmetry_cell_setting' value ' cubic ' was changed to
'cubic' 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_sg_symbol_H-M      ' P m -3 n '
_cod_database_code               4129500