Mechanically induced polyamorphism in a one-dimensional coordination polymer.
Nishiguchi, Taichi; Ohara, Yuki; Kadota, Kentaro; Zheng, Xin; Noro, Shin-Ichiro; Horike, Satoshi; Chemical science 16 (2025) 621–626; doi:10.1039/d4sc07058e

data_1573303
_publ_section_title
;
 Mechanically induced polyamorphism in a one-dimensional coordination
 polymer.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              621
_journal_page_last               626
_journal_paper_doi               10.1039/d4sc07058e
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C18 H24 Cu N8, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C22 H24 Cu F12 N10 O8 S4'
_chemical_formula_weight         976.29
_chemical_name_systematic        Cu(TFSI)2(bip)2
_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             2024-10-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-10-09 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.6959(18)
_cell_angle_beta                 101.511(2)
_cell_angle_gamma                104.7863(18)
_cell_formula_units_Z            2
_cell_length_a                   10.3863(2)
_cell_length_b                   13.1630(2)
_cell_length_c                   14.3802(4)
_cell_measurement_reflns_used    16594
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      148.934
_cell_measurement_theta_min      6.982
_cell_volume                     1858.52(7)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Rigaku Micro Max-007 HF'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22400
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         75.404
_diffrn_reflns_theta_min         3.143
_exptl_absorpt_coefficient_mu    4.033
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       block
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0973P)^2^+1.8777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6654
_reflns_number_total             7137
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc07058e2.cif
_cod_data_source_block           ydkr
_cod_depositor_comments          'Adding full bibliography for 1573303.cif.'
_cod_database_code               1573303
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.689
_shelx_estimated_absorpt_t_min   0.377
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B), C14(H14A,H14B), C13(H13A,H13B), C6(H6A,H6B),
 C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C15(H15), C7(H7), C17(H17), C10(H10), C9(H9), C3(H3), C2(H2), C8(H8),
 C11(H11), C16(H16), C12(H12)
;
_shelx_res_checksum              95969
_shelx_hkl_checksum              12448
_olex2_submission_special_instructions 'No special instructions were received'