Transformation of a copper-based metal-organic polyhedron into a mixed linker MOF for CO<sub>2</sub> capture.
Abbas, Muhammad; Maceda, Amanda M.; Xiao, Zhifeng; Zhou, Hong-Cai; Balkus, Jr, Kenneth J; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d2dt04162f

data_7712607
_publ_section_title
;
 Transformation of a copper-based metal-organic polyhedron into a mixed
 linker MOF for CO<sub>2</sub> capture.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt04162f
_journal_year                    2023
_chemical_formula_moiety         'C18 H12 Cu N2 O4, C3 H7 N O'
_chemical_formula_sum            'C21 H19 Cu N3 O5'
_chemical_formula_weight         456.93
_chemical_name_systematic        UTD100
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-30
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-10-13 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.5140(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8053(2)
_cell_length_b                   15.5940(3)
_cell_length_c                   13.0691(3)
_cell_measurement_reflns_used    9285
_cell_measurement_temperature    112.0
_cell_measurement_theta_max      43.85
_cell_measurement_theta_min      2.462
_cell_volume                     1989.07(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      112.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            441404
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.495
_diffrn_reflns_theta_min         2.462
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.6907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0808 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.9223.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         16771
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.5007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0795
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13588
_reflns_number_total             16771
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt04162f2.cif
_cod_data_source_block           balkus_utd100_71_0m
_cod_database_code               7712607
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C19B \\sim C19A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
N3B \\sim N3A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O5B \\sim O5A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C20A \\sim C20B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C21A \\sim C21B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C19B) = Uanis(C19A)
Uanis(N3A) = Uanis(N3B)
Uanis(O5B) = Uanis(O5A)
Uanis(C20A) = Uanis(C20B)
Uanis(C21A) = Uanis(C21B)
3. Others
 Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(N3B)=Sof(C19B)=Sof(H19B)=Sof(O5B)=
 Sof(C20B)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(N3A)=Sof(O5A)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C4(H4), C5(H5), C10(H10), C15(H15), C9(H9), C18(H18),
 C16(H16), C12(H12), C17(H17), C11(H11), C19A(H19A), C19B(H19B)
4.b Idealised Me refined as rotating group:
 C21A(H21A,H21B,H21C), C20A(H20A,H20B,H20C), C21B(H21D,H21E,H21F), C20B(H20D,
 H20E,H20F)
;
_olex2_submission_original_sample_id UTD-100@71
_olex2_submission_special_instructions 'No special instructions were received'