Enhancing the stability of metal–organic framework via ligand modification: scalable synthesis and high selectivity of CO2 sorption property
Chen, Di-Ming; Zhang, Xue-Jing; CrystEngComm 25 (2023) 467–472; doi:10.1039/D2CE01496C

data_7245962
_publ_section_title
;
 Enhancing the stability of metal--organic framework via ligand
 modification: scalable synthesis and high selectivity of CO2 sorption
 property
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              467
_journal_page_last               472
_journal_paper_doi               10.1039/D2CE01496C
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C20 H17 Cu2 N6 O5, N0.5 O1.5'
_chemical_formula_sum            'C20 H17 Cu2 N6.5 O6.5'
_chemical_formula_weight         579.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           50
_space_group_name_Hall           '-P 2ab 2b'
_space_group_name_H-M_alt        'P b a n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-14
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2014-09-14 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.7089(4)
_cell_length_b                   26.6171(6)
_cell_length_c                   15.8127(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5769.9(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14857
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.49
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.517
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5093
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0820P)^2^+14.2690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                4369
_reflns_number_total             5093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce01496c2.cif
_cod_data_source_block           p110729c
_cod_depositor_comments
'Adding full bibliography for 7245961--7245963.cif.'
_cod_original_sg_symbol_H-M      'P b a n'
_cod_original_formula_sum        'C20 H17 Cu2 N6.50 O6.50'
_cod_database_code               7245962
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O1-H1
 0.84 with sigma of 0.01
3. Rigid bond restraints
 O7, N1, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C33(H33B,H33A), C2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C28(H28), C32(H32), C30(H30), C31(H31), C21(H21), C22(H22),
 C24(H24), C26(H26), C13(H13), C14(H14), C15(H15)
;
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'