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_7245963
_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 H16 Cu2 N6 O5, N0.5 O2.5'
_chemical_formula_sum            'C20 H16 Cu2 N6.5 O7.5'
_chemical_formula_weight         594.47
_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                   26.3697(17)
_cell_length_b                   13.4790(12)
_cell_length_c                   15.7382(6)
_cell_measurement_temperature    273(2)
_cell_volume                     5593.9(7)
_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-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16485
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.7443
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.629
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4935
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.1254
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1383P)^2^+108.9974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3314
_refine_ls_wR_factor_ref         0.3426
_reflns_number_gt                3994
_reflns_number_total             4935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce01496c2.cif
_cod_data_source_block           cdm
_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 H16 Cu2 N6.50 O7.50'
_cod_database_code               7245963
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O1-N1 = O12-N1 = O15-N1
 1.19 with sigma of 0.01
 O1-O12 \\sim O12-O15 \\sim O15-O1
 with sigma of 0.02
3. Rigid bond restraints
 O1, O12, N1, O15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O12, O1, O15, N1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C16) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C74) \\sim Ueq,
Uanis(C79) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C115)
\\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: N1(0.5) O15(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C0AA(H0AA,H0AB)
6.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C1(H1), C3(H3), C4(H4), C16(H16), C31(H31), C58(H58), C8(H8),
 C79(H79), C103(H103), C115(H115), C132(H132)
;
_olex2_submission_special_instructions 'No special instructions were received'