A {Cu2I3−}∞ Chain Hybrid with Two-step Phase Transition, Switchable Dielectrics, Thermochromism and Piezochromism
Li, Qing-Qing; Pan, Xue-Wei; Zhai, Lu; Zhang, Jin; Ren, Xiaoming; Dalton Transactions  (2023) –; doi:10.1039/D3DT00650F

data_7712628
_publ_section_title
;
 A {Cu2I3&#x2212;}\\infty Chain Hybrid with Two-step Phase Transition,
 Switchable Dielectrics, Thermochromism and Piezochromism
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00650F
_journal_year                    2023
_chemical_formula_sum            'C5 H14 Cu2 I3 N'
_chemical_formula_weight         595.95
_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_method           SHELXL-2014/7
_audit_update_record
;
2022-11-28 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                61.1868(9)
_cell_angle_beta                 83.7127(11)
_cell_angle_gamma                85.3326(11)
_cell_formula_units_Z            2
_cell_length_a                   8.2892(3)
_cell_length_b                   9.5653(3)
_cell_length_c                   9.7954(3)
_cell_measurement_reflns_used    6234
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      3.29
_cell_volume                     676.05(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_number            2725
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_min         2.473
_exptl_absorpt_coefficient_mu    9.951
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.928
_exptl_crystal_F_000             536
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.292
_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     104
_refine_ls_number_reflns         2725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0395P)^2^+15.5550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2363
_reflns_number_total             2725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00650f2.cif
_cod_data_source_block           223_0m_4
_cod_database_code               7712628
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              24960
_shelx_hkl_checksum              99519