Reticular Synthesis of HKUST-like tbo-MOFs with Enhanced CH4 Storage.
Spanopoulos, Ioannis; Tsangarakis, Constantinos; Klontzas, Emmanuel; Tylianakis, Emmanuel; Froudakis, George; Adil, Karim; Belmabkhout, Youssef; Eddaoudi, Mohamed; Trikalitis, Pantelis N.; Journal of the American Chemical Society 138 (2016) 1568–1574; doi:10.1021/jacs.5b11079

data_4124840
_publ_section_title
;
 Reticular Synthesis of HKUST-like tbo-MOFs with Enhanced CH4 Storage.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1568
_journal_page_last               1574
_journal_paper_doi               10.1021/jacs.5b11079
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C64 H34 Cu4 O20'
_chemical_formula_weight         1377.07
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           69
_space_group_name_Hall           '-F 2 2'
_space_group_name_H-M_alt        'F m m m'
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.616(2)
_cell_length_b                   28.157(3)
_cell_length_c                   40.549(4)
_cell_measurement_reflns_used    9732
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      40.3
_cell_measurement_theta_min      9.4
_cell_volume                     29247(5)
_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(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.761
_diffrn_measured_fraction_theta_max 0.725
_diffrn_measurement_device
;
CrystalLogic Kappa (3 circle)
;
_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  0.0486
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_laue_measured_fraction_full 0.761
_diffrn_reflns_laue_measured_fraction_max 0.725
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            41356
_diffrn_reflns_point_group_measured_fraction_full 0.761
_diffrn_reflns_point_group_measured_fraction_max 0.725
_diffrn_reflns_theta_full        38.618
_diffrn_reflns_theta_max         40.316
_diffrn_reflns_theta_min         1.736
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    3.276
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    0.625
_exptl_crystal_description       Plate
_exptl_crystal_F_000             5552
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.595
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.011
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.1463
_refine_ls_shift/su_max          0.000
_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          0.4529
_refine_ls_wR_factor_ref         0.4608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4697
_reflns_number_total             5673
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b11079_si_002.cif
_cod_data_source_block           Cu-tbo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4124839--4124840.cif.
;
_cod_database_code               4124840
_shelx_estimated_absorpt_t_min   0.560
_shelx_estimated_absorpt_t_max   0.560
_shelxl_version_number           2013-4
_shelx_res_checksum              7192
_shelx_hkl_checksum              90728