Visual low-high interchange in a dielectric switch for trimethylchloroethylamine tetrachlorozincate with a large leap symmetry breaking
Zhang, Yu-Wei; Wang, Qing; Shi, Ping-Ping; Zhang, Wan-Ying; Ye, Qiong; Fu, Da-Wei; Materials Chemistry Frontiers 3 (2019) 2077–; doi:10.1039/C9QM00427K

data_1554685
_publ_section_title
;
 Visual low-high interchange in a dielectric switch for
 trimethylchloroethylamine tetrachlorozincate with a large leap symmetry
 breaking
;
_journal_issue                   10
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              2077
_journal_paper_doi               10.1039/C9QM00427K
_journal_volume                  3
_journal_year                    2019
_chemical_formula_sum            'C10 H26 Cl6 N2 Zn'
_chemical_formula_weight         452.42
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-04-05 deposited with the CCDC.	2019-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.7985(3)
_cell_length_b                   12.7985(3)
_cell_length_c                   25.8884(13)
_cell_measurement_reflns_used    2562
_cell_measurement_temperature    370(2)
_cell_measurement_theta_max      21.6430
_cell_measurement_theta_min      2.83
_cell_volume                     4240.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      370(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       '\w scans'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7976
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    1.905
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.534
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1432
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1868
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.1401
_refine_ls_R_factor_all          0.2102
_refine_ls_R_factor_gt           0.2011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4934
_refine_ls_wR_factor_ref         0.6065
_reflns_number_gt                1416
_reflns_number_total             1868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9qm00427k2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
;

2022-09-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C20 H52 Cl12 N4 Zn2'
_cod_original_formula_weight         904.84
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      I41/a
_cod_database_code               1554685