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_7134487
_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 H16 Cu2 F2 N2 O4'
_chemical_formula_sum            'C24 H16 Cu2 F2 N2 O4'
_chemical_formula_weight         561.47
_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   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                 92.220(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6320(3)
_cell_length_b                   7.8201(2)
_cell_length_c                   23.9312(4)
_cell_measurement_reflns_used    8915
_cell_measurement_temperature    199.8(3)
_cell_measurement_theta_max      72.6950
_cell_measurement_theta_min      4.3140
_cell_volume                     2175.23(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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      N~2~
_diffrn_ambient_temperature      199.8(3)
_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 0.971
_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    -80.00  24.00   1.00    1.00    --  -40.32  96.00  -7.00  104
  2  \w     -2.00  80.00   1.00    1.00    --   40.32 -96.00-116.00   82
  3  \w    101.00 178.00   1.00    1.00    --  103.24  96.00  -7.00   77
  4  \w     21.00 110.00   1.00    1.00    --  103.24 -96.00-116.00   89
  5  \w   -115.00 -16.00   1.00    1.00    --  -40.32 -38.00-120.00   99
  6  \w    -34.00  65.00   1.00    1.00    --   40.32 -38.00 120.00   99
  7  \w     94.00 155.00   1.00    1.00    --  103.24 125.00-120.00   61
  8  \w     28.00 127.00   1.00    1.00    --  103.24 -77.00-120.00   99
  9  \w     75.00 177.00   1.00    1.00    --  103.24  30.00  60.00  102
 10  \w     51.00  78.00   1.00    1.00    --  103.24-125.00  90.00   27
 11  \w     61.00 126.00   1.00    1.00    --  103.24 -45.00-120.00   65
 12  \w     82.00 176.00   1.00    1.00    --  103.24  45.00 -60.00   94
;
_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      -0.0928079000
_diffrn_orient_matrix_UB_12      -0.0877205000
_diffrn_orient_matrix_UB_13      0.0342025000
_diffrn_orient_matrix_UB_21      -0.0100352000
_diffrn_orient_matrix_UB_22      0.1622036000
_diffrn_orient_matrix_UB_23      0.0359707000
_diffrn_orient_matrix_UB_31      -0.0940646000
_diffrn_orient_matrix_UB_32      0.0694671000
_diffrn_orient_matrix_UB_33      -0.0410524000
_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  0.0286
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12304
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.747
_diffrn_reflns_theta_min         3.697
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.881
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.899
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0614
_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^)+(0.0526P)^2^+12.7646P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3946
_reflns_number_total             4220
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01967b2.cif
_cod_data_source_block           MTF-5
_cod_depositor_comments
'Adding full bibliography for 7134486--7134487.cif.'
_cod_database_code               7134487
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.869
_shelx_estimated_absorpt_t_min   0.869
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00X(H00X), C00Y(H00Y)
;
_shelx_res_checksum              77162
_shelx_hkl_checksum              50553
_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 3.859
_oxdiff_exptl_absorpt_empirical_full_min 0.567