Iron-Based Metal-Organic Framework with Hydrophobic Quadrilateral Channels for Highly Selective Separation of Hexane Isomers.
Lv, Daofei; Wang, Hao; Chen, Yongwei; Xu, Feng; Shi, Renfeng; Liu, Zewei; Wang, Xinlong; Teat, Simon J.; Xia, Qibin; Li, Zhong; Li, Jing; ACS applied materials & interfaces 10 (2018) 6031–6038; doi:10.1021/acsami.7b18620

data_4515348
_publ_section_title
;
 Iron-Based Metal-Organic Framework with Hydrophobic Quadrilateral
 Channels for Highly Selective Separation of Hexane Isomers.
;
_journal_issue                   6
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              6031
_journal_page_last               6038
_journal_paper_doi               10.1021/acsami.7b18620
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C57 H40.8 F18 Fe3 N2 O16.4'
_chemical_formula_weight         1525.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                96.218(3)
_cell_angle_beta                 100.058(3)
_cell_angle_gamma                107.835(3)
_cell_formula_units_Z            2
_cell_length_a                   13.3568(6)
_cell_length_b                   14.3874(6)
_cell_length_c                   21.6632(10)
_cell_measurement_reflns_used    9283
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.239
_cell_measurement_theta_min      2.445
_cell_volume                     3843.5(3)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\w/\q shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34836
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_min         2.201
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_crystal_colour            Plate
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       Red/orange
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.602
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         14645
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0656
_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^)+(0.0624P)^2^+10.5047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10157
_reflns_number_total             14645
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b18620_si_002.cif
_cod_data_source_block           qb1
_cod_original_formula_sum        'C57 H40.80 F18 Fe3 N2 O16.40'
_cod_database_code               4515348
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              97673
_shelx_hkl_checksum              62772
_shelx_fab_checksum              23281