Engineering of Pore Geometry for Ultrahigh Capacity Methane Storage in Mesoporous Metal-Organic Frameworks.
Liang, Cong-Cong; Shi, Zhao-Lin; He, Chun-Ting; Tan, Jing; Zhou, Hu-Die; Zhou, Hao-Long; Lee, Yongjin; Zhang, Yue-Biao; Journal of the American Chemical Society 139 (2017) 13300–13303; doi:10.1021/jacs.7b08347

data_4131664
_publ_section_title
;
 Engineering of Pore Geometry for Ultrahigh Capacity Methane Storage in
 Mesoporous Metal-Organic Frameworks.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13300
_journal_page_last               13303
_journal_paper_doi               10.1021/jacs.7b08347
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C40 H24 N8 O13 Zn4'
_chemical_formula_sum            'C40 H24 N8 O13 Zn4'
_chemical_formula_weight         1086.15
_chemical_melting_point          ?
_chemical_name_common            ST-1
_chemical_name_systematic        ST-1
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   'rigid body and difmap'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   44.055(6)
_cell_length_b                   44.055(6)
_cell_length_c                   18.729(4)
_cell_measurement_reflns_used    59773
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      1.7
_cell_volume                     31480(9)
_computing_cell_refinement       HKL3000
_computing_data_collection       'local program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics
;
Bruker SHELXTL Bruker-AXS, Madison WI
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
and local programs
;
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 Bruker-AXS, Madison WI'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '8192 x 8192 pixels'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'marXperts MX300 CCD Detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82653
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29414
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        22.061
_diffrn_reflns_theta_max         22.061
_diffrn_reflns_theta_min         1.660
_diffrn_source                   'SSRF BL-17B'
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.344
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.976
_exptl_transmission_factor_min   0.971
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.124
_refine_diff_density_rms         0.019
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       0.0035(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         16304
_refine_ls_number_restraints     415
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1144P)^2^+0.3120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1552
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                14904
_reflns_number_total             16304
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b08347_si_002.cif
_cod_data_source_block           ST-1_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'none' was changed to '?'
-- the value is undefined or not given.

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        31480(11)
_cod_database_code               4131664
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.933
_shelx_res_checksum              25000
_shelx_hkl_checksum              19055
_shelx_fab_checksum              31567