A room temperature reversible phase transition containing dielectric switch of a host-guest supramolecular metal-halide compound
Lu, Yang; Hua, Xiuni; Liao, Wei-Qiang; Gao, Jixing; Yin, Zi; Dalton Trans.  (2017) –; doi:10.1039/C7DT02607B

data_7044060
_publ_section_title
;
 A room temperature reversible phase transition containing dielectric
 switch of a host-guest supramolecular metal-halide compound
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02607B
_journal_year                    2017
_chemical_formula_moiety         'C12 H24 O6, C6 H16 N2, Cl4 Cu'
_chemical_formula_sum            'C18 H40 Cl4 Cu N2 O6'
_chemical_formula_weight         585.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-24 deposited with the CCDC.
2017-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                92.34(3)
_cell_angle_beta                 90.89(3)
_cell_angle_gamma                97.50(3)
_cell_formula_units_Z            4
_cell_length_a                   10.181(2)
_cell_length_b                   10.829(2)
_cell_length_c                   25.409(5)
_cell_measurement_reflns_used    11354
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.001
_cell_volume                     2774.4(9)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18125
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.001
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.886
_exptl_transmission_factor_min   0.749
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         11354
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0813
_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^)+(0.0665P)^2^+1.8776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6695
_reflns_number_total             12716
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02607b2.cif
_cod_data_source_block           1
_cod_original_cell_volume        2774.5(9)
_cod_database_code               7044060
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.704
_shelx_estimated_absorpt_t_max   0.786
_shelx_res_checksum              70280