A lactam-functionalized copper bent diisophthalate framework displaying significantly enhanced adsorption of CO<sub>2</sub> and C<sub>2</sub>H<sub>2</sub> over CH<sub>4</sub>.
He, Minghui; Xia, Fengjie; Xu, Tingting; Gao, Xiaoxia; Jiang, Zhenzhen; Wang, Xia; He, Yabing; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11374–11381; doi:10.1039/c9dt01778j

data_7700392
_publ_section_title
;
 A lactam-functionalized copper bent diisophthalate framework displaying
 significantly enhanced adsorption of CO<sub>2</sub> and
 C<sub>2</sub>H<sub>2</sub> over CH<sub>4</sub>.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11374
_journal_page_last               11381
_journal_paper_doi               10.1039/c9dt01778j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '[C22 H15 Cu2 N O11].5DMF.H2O'
_chemical_formula_sum            'C37 H52 Cu2 N6 O17'
_chemical_formula_weight         979.92
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-20 deposited with the CCDC.    2019-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   24.7465(12)
_cell_length_b                   33.4859(14)
_cell_length_c                   18.4434(8)
_cell_measurement_reflns_used    30025
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65
_cell_measurement_theta_min      3
_cell_volume                     15283.3(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.991
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_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       21
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_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        65.206
_diffrn_reflns_theta_max         65.206
_diffrn_reflns_theta_min         3.267
_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
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_exptl_crystal_description       block
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_exptl_crystal_size_min          0.090
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_refine_ls_R_factor_all          0.0875
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2074
_refine_ls_wR_factor_ref         0.2255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4588
_reflns_number_total             6892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01778j2.cif
_cod_data_source_block           ZJNU-99
_cod_depositor_comments          'Adding full bibliography for 7700392.cif.'
_cod_database_code               7700392
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.806
_shelx_estimated_absorpt_t_max   0.869
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_shelx_fab_checksum              41746