3D vs. turbostratic: controlling metal–organic framework dimensionality via N-heterocyclic carbene chemistry
Kochetygov, Ilia; Justin, Anita; Asgari, Mehrdad; Yang, Shuliang; Karve, Vikram; Schertenleib, Till; Stoian, Dragos; Oveisi, Emad; Mensi, Mounir; Queen, Wendy L.; Chemical Science  (2022) –; doi:10.1039/D2SC01041K

data_1566993
_publ_section_title
;
 3D vs. turbostratic: controlling metal--organic framework dimensionality
 via N-heterocyclic carbene chemistry
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01041K
_journal_year                    2022
_chemical_formula_moiety         'C19 H19 Cu N2 O5, B F4'
_chemical_formula_sum            'C19 H14 B Cu F4 N2 O5'
_chemical_formula_weight         500.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-14 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.155(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6391(5)
_cell_length_b                   33.5424(9)
_cell_length_c                   11.4021(9)
_cell_measurement_reflns_used    5858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.550
_cell_measurement_theta_min      0.01
_cell_volume                     2438.9(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.665
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6866
_diffrn_reflns_av_R_equivalents  0.2689
_diffrn_reflns_av_unetI/netI     0.1810
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.665
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22331
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.665
_diffrn_reflns_theta_full        24.328
_diffrn_reflns_theta_max         32.550
_diffrn_reflns_theta_min         1.890
_exptl_absorpt_coefficient_mu    0.873
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       needle
_exptl_crystal_F_000             1008
_refine_diff_density_max         1.650
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5858
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+1.6029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2260
_refine_ls_wR_factor_ref         0.2403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4510
_reflns_number_total             5858
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc01041k2.cif
_cod_data_source_block           dc_100k_sq_sqd
_cod_database_code               1566993
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9893(6)
 0.0107(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O004-H004
 0.85 with sigma of 0.01
 Cu01-H004
 2.507657 with sigma of 0.02
 C00Z-H004
 1.868184 with sigma of 0.02
4. Others
 Sof(B1)=Sof(F1)=Sof(F2)=Sof(F7)=Sof(F8)=1-FVAR(1)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(B3)=FVAR(1)
 Sof(H00L)=Sof(H00R)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=1-FVAR(2)
 Sof(C00X)=Sof(H00F)=Sof(H00G)=Sof(H00H)=Sof(H00I)=Sof(H00J)=FVAR(2)
5.a Free rotating group:
 B1(F1,F2,F7,F8)
5.b Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00C), C00H(H00D,H00E), C00Z(H00I,H00J), C00Z(H00L,H00R)
5.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00S(H00S), C00T(H00T)
5.d Idealised Me refined as rotating group:
 C00X(H00F,H00G,H00H), C4(H4A,H4B,H4C)
;
_shelx_res_checksum              61030
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
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;