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_1576576
_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, 2(C3 H4)'
_chemical_formula_sum            'C30 H28 Cu F6 N8 Si'
_chemical_formula_weight         706.23
_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             2020-10-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-23 deposited with the CCDC.	2026-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                63.892(3)
_cell_angle_beta                 88.521(4)
_cell_angle_gamma                64.842(4)
_cell_formula_units_Z            2
_cell_length_a                   12.3857(8)
_cell_length_b                   12.4230(8)
_cell_length_c                   13.1942(9)
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      79.761
_cell_measurement_theta_min      4.023
_cell_volume                     1617.3(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 0.984
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6757
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.932
_diffrn_reflns_theta_min         4.023
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.920
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.5053
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dull light violet'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       needle
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.800
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6757
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1541
_refine_ls_R_factor_gt           0.1433
_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^)+(0.1260P)^2^+32.8263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3746
_refine_ls_wR_factor_ref         0.3813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5828
_reflns_number_total             6757
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07430d2.cif
_cod_data_source_block           oo_tw
_cod_depositor_comments
'Adding full bibliography for 1576576--1576578.cif.'
_cod_original_cell_volume        1617.28(19)
_cod_database_code               1576576
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.831
_shelx_estimated_absorpt_t_min   0.597
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.689(9)
 0.311(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C33-C32
 1.16 with sigma of 0.02
 C32-C31
 1.45 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C16 \\sim C17 \\sim C18: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
5. Others
 Fixed Sof: C28(0.5) H28(0.5) C29(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5)
 C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C32(0.5) C33(0.5) H33(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C23(H23), C24(H24)
6.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
6.c :
 C25(H25), C28(H28), C33(H33)
;
_shelx_res_checksum              14687
_olex2_submission_special_instructions 'No special instructions were received'