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_1571241
_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         'C19 H18 N4 O4'
_chemical_formula_sum            'C19 H18 N4 O4'
_chemical_formula_weight         366.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-02
_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                90
_cell_angle_beta                 116.6440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   30.2632(14)
_cell_length_b                   17.8811(8)
_cell_length_c                   14.5204(7)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.32
_cell_volume                     7023.2(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker Apex 3, Bruker 2019'
_computing_data_reduction        'SAINT V8.40A (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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            67828
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.377
_diffrn_reflns_theta_min         2.278
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0705 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.9453.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 5902 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         17263
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0533P)^2^+2.7787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1038
_reflns_Friedel_coverage         0.968
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                14379
_reflns_number_total             17263
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03096b2.cif
_cod_data_source_block           mo_ig0215_0m_a
_cod_depositor_comments
'Adding full bibliography for 1571241--1571243.cif.'
_cod_database_code               1571241
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.955
_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 Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C54(H54A,H54B), C35(H35A,H35B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 N10(H10), C2(H2A), C11(H11), C19(H19), C62(H62), C59(H59), C66(H66), C37(H37),
  C65(H65), C61(H61), C21(H21), C28(H28), C40(H40), C18(H18), C5(H5), C27(H27),
 C56(H56), C38(H38), C75(H75), C68(H68), C47(H47), C43(H43), C23(H23), C42(H42),
  C4(H4A), C24(H24), C30(H30), C8(H8A), C76(H76), C46(H46), C9(H9), C57(H57),
 C49(H49)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C70(H70A,H70B,H70C), C51(H51A,H51B,H51C), C15(H15A,H15B,
 H15C), C32(H32A,H32B,H32C), C13(H13A,H13B,H13C), C72(H72A,H72B,H72C), C53(H53A,
 H53B,H53C)
;
_shelx_res_checksum              39061
_olex2_exptl_crystal_mounting_method 'frozen on cryoloop'
_olex2_submission_original_sample_id IG0215
_olex2_submission_special_instructions 'No special instructions were received'