Restructuring of mortise-and-tenon frameworks at the molecular level
Li, Yifei; Wang, Fenglei; Xiang, Shengchang; Fan, Xi; Zhang, Zhangjing; Chemical Communications 61 (2025) 8343–8346; doi:10.1039/D5CC01967B

data_7134486
_publ_section_title
;
 Restructuring of mortise-and-tenon frameworks at the molecular level
;
_journal_issue                   46
_journal_name_full               'Chemical Communications'
_journal_page_first              8343
_journal_page_last               8346
_journal_paper_doi               10.1039/D5CC01967B
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C24 H12 Cu2 F4 N2 O4'
_chemical_formula_sum            'C24 H12 Cu2 F4 N2 O4'
_chemical_formula_weight         595.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-26
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-28 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.317(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.1711(5)
_cell_length_b                   14.3457(4)
_cell_length_c                   16.0551(4)
_cell_measurement_reflns_used    7208
_cell_measurement_temperature    283.00(10)
_cell_measurement_theta_max      72.6920
_cell_measurement_theta_min      3.4650
_cell_volume                     4403.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      283.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -69.00  33.00   1.00    1.00    --  -40.32  60.00-164.00  102
  2  \w     11.00 113.00   1.00    1.00    --   40.32  60.00-164.00  102
  3  \w    -32.00  52.00   1.00    1.00    --   40.32 -60.00  56.00   84
  4  \w     79.00 128.00   1.00    1.00    --  103.24 -60.00  56.00   49
  5  \w     86.00 164.00   1.00    1.00    --  103.24  60.00-164.00   78
  6  \w     33.00  75.00   1.00    1.00    --  103.24 -60.00  56.00   42
  7  \w   -108.00 -14.00   1.00    1.00    --  -40.32 -60.00  56.00   94
  8  \w     61.00  92.00   1.00    1.00    --   40.32-125.00-120.00   31
  9  \w     23.00  88.00   1.00    1.00    --   40.32-125.00   0.00   65
 10  \w     69.00 109.00   1.00    1.00    --  103.24 -94.00   0.00   40
 11  \w     32.00 132.00   1.00    1.00    --  103.24 -61.00 -60.00  100
 12  \w    110.00 136.00   1.00    1.00    --  103.24 125.00  60.00   26
 13  \w     77.00 175.00   1.00    1.00    --  103.24  45.00 150.00   98
 14  \w     33.00 116.00   1.00    1.00    --  103.24-125.00 -60.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0336365000
_diffrn_orient_matrix_UB_12      0.0447411000
_diffrn_orient_matrix_UB_13      0.0805587000
_diffrn_orient_matrix_UB_21      0.0653186000
_diffrn_orient_matrix_UB_22      -0.0615059000
_diffrn_orient_matrix_UB_23      -0.0059429000
_diffrn_orient_matrix_UB_31      0.0331529000
_diffrn_orient_matrix_UB_32      0.0758068000
_diffrn_orient_matrix_UB_33      -0.0522717000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.561
_diffrn_reflns_theta_min         3.852
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.027
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-black
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       plate
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0686
_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^)+(0.1402P)^2^+4.2488P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.2032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3599
_reflns_number_total             4266
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01967b2.cif
_cod_data_source_block           MTF-4
_cod_depositor_comments
'Adding full bibliography for 7134486--7134487.cif.'
_cod_database_code               7134486
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: F00Z(0.5) F010(0.5) F011(0.5) F012(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S)
;
_shelx_res_checksum              61344
_shelx_hkl_checksum              12802
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.794
_oxdiff_exptl_absorpt_empirical_full_min 0.407