Construction of a Multi-Cage-Based MOF with a Unique Network for Efficient CO<sub>2</sub> Capture.
Yu, Mei-Hui; Zhang, Ping; Feng, Rui; Yao, Zhao-Quan; Yu, Yi-Chen; Hu, Tong-Liang; Bu, Xian-He; ACS applied materials & interfaces 9 (2017) 26177–26183; doi:10.1021/acsami.7b06491

data_4516646
_publ_section_title
;
 Construction of a Multi-Cage-Based MOF with a Unique Network for
 Efficient CO<sub>2</sub> Capture.
;
_journal_issue                   31
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              26177
_journal_page_last               26183
_journal_paper_doi               10.1021/acsami.7b06491
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C45 H28 N10 Ni3 O18'
_chemical_formula_weight         1172.85
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   22.3712(2)
_cell_length_b                   22.3712(2)
_cell_length_c                   95.1715(16)
_cell_measurement_reflns_used    16255
_cell_measurement_temperature    386(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     41249.3(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      386(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Pilatus'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
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_diffrn_reflns_limit_l_min       -111
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_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.981
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Kelly
_exptl_crystal_density_diffrn    0.850
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             10728
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.924
_exptl_transmission_factor_min   0.875
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         16152
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0906P)^2^+33.7353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13191
_reflns_number_total             16152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b06491_si_002.cif
_cod_data_source_block           1_sq_sq_sq
_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 '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        41249.2(10)
_cod_database_code               4516646
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.853
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              57923
_shelx_hkl_checksum              32802
_shelx_fab_checksum              78993