Pure-Supramolecular-Linker Approach to Highly Connected Metal-Organic Frameworks for CO<sub>2</sub> Capture.
Song, Xiaohui; Zhang, Mingxing; Chen, Cong; Duan, Jingui; Zhang, Wenwei; Pan, Yi; Bai, Junfeng; Journal of the American Chemical Society 141 (2019) 14539–14543; doi:10.1021/jacs.9b07422

data_4127625
_publ_section_title
;
 Pure-Supramolecular-Linker Approach to Highly Connected Metal-Organic
 Frameworks for CO<sub>2</sub> Capture.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14539
_journal_page_last               14543
_journal_paper_doi               10.1021/jacs.9b07422
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C33 H15 Cl Fe3 N3 O19'
_chemical_formula_sum            'C33 H15 Cl Fe3 N3 O19'
_chemical_formula_weight         960.48
_space_group_crystal_system      trigonal
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_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
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_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   26.742(3)
_cell_length_b                   26.742(3)
_cell_length_c                   16.8667(19)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    153(2)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58829
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         2.327
_exptl_absorpt_coefficient_mu    0.702
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_exptl_crystal_description       block
_exptl_crystal_F_000             2886
_refine_diff_density_max         1.849
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         7485
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.2083
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_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          0.3681
_refine_ls_wR_factor_ref         0.4121
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2732
_reflns_number_total             7485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b07422_si_001.cif
_cod_data_source_block           ee_a_sq_sq
_cod_original_cell_volume        10446(3)
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_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              4311
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