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_7245961
_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
'C2.25 H1.5 Cl0.06 Cu0.25 N0.75 O0.5, N0.25 O0.75'
_chemical_formula_sum            'C2.25 H1.5 Cl0.06 Cu0.25 N O1.25'
_chemical_formula_weight         80.65
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-14
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 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            32
_cell_length_a                   23.862(3)
_cell_length_b                   23.862(3)
_cell_length_c                   7.2102(14)
_cell_measurement_temperature    293(2)
_cell_volume                     4105.5(11)
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_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  0.0279
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3327
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.21
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.8085
_exptl_absorpt_correction_T_min  0.8085
_exptl_crystal_colour            greenish
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1290
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         1.994
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1079
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0663
_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^)+(0.1101P)^2^+9.1160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1906
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                941
_reflns_number_total             1079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce01496c2.cif
_cod_data_source_block           ff
_cod_depositor_comments
'Adding full bibliography for 7245961--7245963.cif.'
_cod_original_formula_sum        'C2.25 H1.50 Cl0.06 Cu0.25 N O1.25'
_cod_database_code               7245961
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O1-N0AA \\sim O0AA-N0AA \\sim O0AA_$3-N0AA
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C0AA(H0AA), C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'