An anionic metal‒organic framework based on angular tetracarboxylic acid and a mononuclear copper ion for selective gas adsorption
Jiao, Jingjing; Liu, Huimin; Chen, Fengli; Bai, Dongjie; Xiong, Shunshun; He, Yabing; Inorganic Chemistry Frontiers 3 (2016) 1411–; doi:10.1039/C6QI00245E

data_4349505
_publ_section_title
;
 An anionic metal--organic framework based on angular tetracarboxylic acid
 and a mononuclear copper ion for selective gas adsorption
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1411
_journal_paper_doi               10.1039/C6QI00245E
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C21 H10 Cu N2 O8'
_chemical_formula_weight         481.86
_space_group_crystal_system      hexagonal
_space_group_IT_number           171
_space_group_name_Hall           'P 62'
_space_group_name_H-M_alt        'P 62'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-11 deposited with the CCDC.
2016-09-10 downloaded from the CCDC.
;
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_cell_angle_gamma                120
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_cell_length_b                   22.7393(15)
_cell_length_c                   10.7316(10)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
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_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
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_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0459
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_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.715
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_exptl_absorpt_correction_type   empirical
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_exptl_crystal_density_diffrn    0.999
_exptl_crystal_description       needle
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_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                5668
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qi00245e2.cif
_cod_data_source_block           dp
_cod_original_cell_volume        4805.6(8)
_cod_database_code               4349505
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              43088
_shelx_hkl_checksum              65799