Switchable dielectric phase transition behaviors in two organic‒inorganic copper(ii) halides with distinct coordination geometries
Mei, Ying-Xuan; Hua, Xiu-Ni; Gao, Ji-Xing; Liao, Wei-Qiang; CrystEngComm 20 (2018) 6261–; doi:10.1039/C8CE01263F

data_7231479
_publ_section_title
;
 Switchable dielectric phase transition behaviors in two
 organic--inorganic copper(ii) halides with distinct coordination
 geometries
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              6261
_journal_paper_doi               10.1039/C8CE01263F
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'Cl3 Cu, C4 H11 Cl N'
_chemical_formula_sum            'C4 H11 Cl4 Cu N'
_chemical_formula_weight         278.49
_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
;
2018-07-27 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                66.616(13)
_cell_angle_beta                 82.87(2)
_cell_angle_gamma                79.14(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4110(8)
_cell_length_b                   8.835
_cell_length_c                   9.7295(2)
_cell_measurement_reflns_used    3133
_cell_measurement_temperature    343(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      3.240
_cell_volume                     496.02(8)
_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_publication_material  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick 2014)'
_diffrn_ambient_temperature      343(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0333
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3133
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.242
_diffrn_reflns_theta_min         3.240
_exptl_absorpt_coefficient_mu    3.211
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_description       block
_exptl_crystal_F_000             278
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.725
_exptl_transmission_factor_min   0.467
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0347(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0108P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1304
_reflns_number_total             1802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01263f2.cif
_cod_data_source_block           p1
_cod_depositor_comments
'Adding full bibliography for 7231477--7231479.cif.'
_cod_original_cell_volume        496.05(9)
_cod_database_code               7231479
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              63867