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_4519128
_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         'C19 H23 N O4'
_chemical_formula_sum            'C19 H23 N O4'
_chemical_formula_weight         329.40
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-05-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.9720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6487(3)
_cell_length_b                   7.3378(2)
_cell_length_c                   24.1782(9)
_cell_measurement_reflns_used    29894
_cell_measurement_temperature    162.15
_cell_measurement_theta_max      31.56
_cell_measurement_theta_min      2.66
_cell_volume                     1710.81(10)
_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)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      162.15
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9977
_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
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            29894
_diffrn_reflns_theta_full        31.5589
_diffrn_reflns_theta_max         31.56
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.089
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.2788
_exptl_crystal_description       plate
_exptl_crystal_F_000             704.3786
_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.5760
_refine_diff_density_min         -0.3549
_refine_diff_density_rms         0.0877
_refine_ls_d_res_high            0.6790
_refine_ls_d_res_low             7.6665
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0796
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     222
_refine_ls_number_reflns         5702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0796
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.0942
_refine_ls_shift/su_mean         0.0014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.7371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1555
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                3914
_reflns_number_total             5702
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            am1c16984_si_003.cif
_cod_data_source_block           1b
_cod_database_code               4519128
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00C(H00C)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00a,H00b), C00K(H00k,H00l)
2.c Aromatic/amide H refined with riding coordinates:
 N005(H005), C00E(H00E), C00G(H00G), C00H(H00H), C00J(H00J), C00M(H00p)
2.d Idealised Me refined as rotating group:
 C00I(H00d,H00f,H00i), C00L(H00m,H00n,H00o), C00N(H00q,H00r,H00s), C00O(H00t,
 H00u,H00v)
;
_olex2_submission_special_instructions 'No special instructions were received'