An Ethynyl-Modified Interpenetrated Metal-Organic Framework for Highly Efficient Selective Gas Adsorption
Yu, Xueyue; Huang, Ziyang; Krishna, Rajamani; Luo, Xiaolong; Liu, Yunling; Dalton Transactions  (2023) –; doi:10.1039/D3DT02834H

data_7714163
_publ_section_title
;
 An Ethynyl-Modified Interpenetrated Metal-Organic Framework for Highly
 Efficient Selective Gas Adsorption
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02834H
_journal_year                    2023
_chemical_formula_sum            'C23 H14 Cu N O5'
_chemical_formula_weight         447.89
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-29 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   26.4044(8)
_cell_length_b                   35.6894(11)
_cell_length_c                   17.4068(5)
_cell_measurement_reflns_used    8130
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.94
_cell_measurement_theta_min      2.21
_cell_volume                     16403.4(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.103
_diffrn_reflns_theta_max         25.103
_diffrn_reflns_theta_min         1.141
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.725
_exptl_crystal_description       Block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         7469
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0489
_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^)+(0.1131P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4837
_reflns_number_total             7469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02834h2.cif
_cod_data_source_block           a_sq
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               7714163
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.908
_shelx_res_checksum              77691
_shelx_fab_checksum              2645