Intrinsic-Unsaturation-Enriched Biporous and Chemorobust Cu(II) Framework for Efficient Catalytic CO<sub>2</sub> Fixation and Pore-Fitting Actuated Size-Exclusive Hantzsch Condensation with Mechanistic Validation.
Seal, Nilanjan; Neogi, Subhadip; ACS applied materials & interfaces 13 (2021) 55123–55135; doi:10.1021/acsami.1c16984

data_4519125
_publ_section_title
;
 Intrinsic-Unsaturation-Enriched Biporous and Chemorobust Cu(II) Framework
 for Efficient Catalytic CO<sub>2</sub> Fixation and Pore-Fitting Actuated
 Size-Exclusive Hantzsch Condensation with Mechanistic Validation.
;
_journal_issue                   46
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              55123
_journal_page_last               55135
_journal_paper_doi               10.1021/acsami.1c16984
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C31 H20 Cu1.5 N3 O6'
_chemical_formula_sum            'C31 H20 Cu1.5 N3 O6'
_chemical_formula_weight         625.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2020-01-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_a                   8.1275(9)
_cell_length_b                   18.887(2)
_cell_length_c                   21.237(3)
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_cell_measurement_temperature    143.15
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.22
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      143.15
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.1398
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_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    1.044
_exptl_crystal_colour            green
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_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.045
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_refine_diff_density_max         1.0659
_refine_diff_density_min         -1.1560
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_limit_l_min              0
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_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            am1c16984_si_002.cif
_cod_data_source_block           CSMCRI-13
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C17(H17), C16(H16), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31)
;
_olex2_submission_special_instructions 'No special instructions were received'