Crystallographic visualization of C3-hydrocarbon-induced structural transformation and guest encapsulation within a flexible coordination network
Qin, Shao-Jie; Shivanna, Mohana; Gao, Mei-Yan; Deng, Cheng-Hua; Wang, Shi-Qiang; Li, Dan; Fu, Shao-Dan; Qiu, Shuai; Song, Bai-Qiao; Yang, Qing-Yuan; Chemical Science  (2026) –; doi:10.1039/D5SC07430D

data_1576577
_publ_section_title
;
 Crystallographic visualization of C3-hydrocarbon-induced structural
 transformation and guest encapsulation within a flexible coordination
 network.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              7115
_journal_page_last               7124
_journal_paper_doi               10.1039/d5sc07430d
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C24 H20 Cu F6 N8 Si, 1.5(C3 H8)'
_chemical_formula_sum            'C28.5 H32 Cu F6 N8 Si'
_chemical_formula_weight         692.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-11-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-14 deposited with the CCDC.	2026-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                65.814(2)
_cell_angle_beta                 68.712(2)
_cell_angle_gamma                63.821(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4086(10)
_cell_length_b                   12.7851(11)
_cell_length_c                   13.5849(12)
_cell_measurement_reflns_used    9773
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.015
_cell_measurement_theta_min      2.788
_cell_volume                     1720.0(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6046
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.146
_diffrn_reflns_theta_max         25.146
_diffrn_reflns_theta_min         2.788
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1089 before and 0.0877 after correction. The Ratio of minimum to maximum transmission is 0.6805. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.087
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6046
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.1172
_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^)+(0.1652P)^2^+15.4966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3271
_refine_ls_wR_factor_ref         0.3433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4966
_reflns_number_total             6046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07430d2.cif
_cod_data_source_block           oo_tw_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1576576--1576578.cif.'
_cod_original_formula_sum        'C28.50 H32 Cu F6 N8 Si'
_cod_database_code               1576577
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.911
_shelx_estimated_absorpt_t_min   0.758
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.622(6)
 0.378(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C28-C27
 1.5 with sigma of 0.02
 C27-C26
 1.5 with sigma of 0.02
 C28-C26
 2.8 with sigma of 0.02
 C30-C31
 1.5 with sigma of 0.02
 C30-C29
 1.5 with sigma of 0.02
 C31-C29
 2.8 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C27(0.5) H27A(0.5)
 H27B(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C30(H30A,H30B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C24(H24), C25(H25)
6.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C)
;
_shelx_res_checksum              33735
_olex2_submission_special_instructions 'No special instructions were received'