A high-temperature multiaxial precision time-delayed dielectric switch crystal triggered by linear/propeller/ball three-form motion
Wang, Qing; Zhang, Yu-Wei; Zhang, Wan-Ying; Shi, Ping-Ping; Ye, Qiong; Fu, Da-Wei; Journal of Materials Chemistry C 7 (2019) 2994–; doi:10.1039/C8TC06228E

data_7237602
_publ_section_title
;
 A high-temperature multiaxial precision time-delayed dielectric switch
 crystal triggered by linear/propeller/ball three-form motion
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2994
_journal_paper_doi               10.1039/C8TC06228E
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C15 Bi2 Cl9 N3'
_chemical_formula_weight         945.30
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-02-01 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.7795(9)
_cell_length_b                   9.7795(9)
_cell_length_c                   23.197(5)
_cell_measurement_reflns_used    344
_cell_measurement_temperature    443(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.48
_cell_volume                     1921.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      443(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku saturn 724+'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7909
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    9.782
_exptl_absorpt_correction_T_max  0.376
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.312
_refine_diff_density_min         -2.506
_refine_diff_density_rms         0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         692
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.2094
_refine_ls_R_factor_gt           0.1328
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3676
_refine_ls_wR_factor_ref         0.3818
_reflns_number_gt                344
_reflns_number_total             692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc06228e2.cif
_cod_data_source_block           2
_cod_database_code               7237602