Enabling a bioinspired <i>N</i>,<i>N</i>,<i>N</i>-copper coordination motif through spatial control in UiO-67: synthesis and reactivity.
Gerz, Isabelle; Aunan, Erlend S.; Finelli, Valeria; Abu Rasheed, Mouhammad; Deplano, Gabriele; Cortez S P, Rafael; Schmidtke, Inga L.; Wragg, David S.; Signorile, Matteo; Hylland, Knut T.; Borfecchia, Elisa; Lillerud, Karl Petter; Bordiga, Silvia; Olsbye, Unni; Amedjkouh, Mohamed; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8141–8153; doi:10.1039/d3dt03096b

data_1571243
_publ_section_title
;
 Enabling a bioinspired <i>N</i>,<i>N</i>,<i>N</i>-copper coordination
 motif through spatial control in UiO-67: synthesis and reactivity.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8141
_journal_page_last               8153
_journal_paper_doi               10.1039/d3dt03096b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C38 H36 Cu N8 O8'
_chemical_formula_sum            'C38 H36 Cu N8 O8'
_chemical_formula_weight         796.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-05 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                95.020(7)
_cell_angle_beta                 91.808(9)
_cell_angle_gamma                100.397(9)
_cell_formula_units_Z            2
_cell_length_a                   7.0232(12)
_cell_length_b                   13.372(2)
_cell_length_c                   20.612(3)
_cell_measurement_reflns_used    2625
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      20.25
_cell_measurement_theta_min      2.64
_cell_volume                     1894.5(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'Bruker Apex 3, Bruker 2019'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17194
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        21.035
_diffrn_reflns_theta_max         21.035
_diffrn_reflns_theta_min         1.764
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0909 before and 0.0592 after correction.
The Ratio of minimum to maximum transmission is 0.8824.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       needle
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4059
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.1064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+27.8398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2336
_refine_ls_wR_factor_ref         0.2436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3176
_reflns_number_total             4059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03096b2.cif
_cod_data_source_block           mo_rc108_0m_a
_cod_depositor_comments
'Adding full bibliography for 1571241--1571243.cif.'
_cod_database_code               1571243
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.968
_shelx_estimated_absorpt_t_min   0.894
_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. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C25) = Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(C30) =
Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(C10) = Uanis(C9) =
Uanis(C24) = Uanis(C14) = Uanis(C13) = Uanis(C12) = Uanis(C11) = Uanis(C15) =
Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19)
Uanis(C35) = Uanis(C22) = Uanis(C37) = Uanis(C20)
Uanis(C8) = Uanis(C7)
Uanis(O5) = Uanis(O3) = Uanis(O1) = Uanis(O7)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), N5(H5), N7(H7), C1(H1), C2(H2), C4(H4A), C5(H5A), C10(H10),
 C12(H12), C13(H13), C16(H16), C17(H17), C19(H19), C25(H25), C27(H27), C28(H28),
  C31(H31), C32(H32), C34(H34)
3.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              44197
_shelx_fab_checksum              38293
_olex2_date_sample_data_collection 2023-12-06
_olex2_date_sample_submission    2023-12-05
_olex2_exptl_crystal_mounting_method
'Frozen on a Mitegen cryoloop using Paretone oil.'
_olex2_submission_special_instructions 'No special instructions were received'