Tunable dielectric transitions in layered organic-inorganic hybrid perovskite-type compounds: [NH<sub>3</sub>(CH<sub>2</sub>)<sub>2</sub>Cl]<sub>2</sub>[CdCl<sub>4-4x</sub>Br<sub>4x</sub>] (x = 0, 1/4, 1).
Chen, Hai-Peng; Shi, Ping-Ping; Wang, Zhong-Xia; Gao, Ji-Xing; Zhang, Wan-Ying; Chen, Cheng; Tang, Yuan-Yuan; Fu, Da-Wei; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7005–7012; doi:10.1039/c8dt00353j

data_7702176
_publ_section_title
;
 Tunable dielectric transitions in layered organic-inorganic hybrid
 perovskite-type compounds:
 [NH<sub>3</sub>(CH<sub>2</sub>)<sub>2</sub>Cl]<sub>2</sub>[CdCl<sub>4-4x</sub>Br<sub>4x</sub>]
 (x = 0, 1/4, 1).
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7005
_journal_page_last               7012
_journal_paper_doi               10.1039/c8dt00353j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'Br Cd Cl3, 3(C H3.50 Cl0.50 N0.50)'
_chemical_formula_sum            'C4 H14 Br Cd Cl5 N2'
_chemical_formula_weight         459.73
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A e 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
;
2017-05-18 deposited with the CCDC.
2018-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6707(10)
_cell_length_b                   24.6215(19)
_cell_length_c                   7.5742(10)
_cell_measurement_reflns_used    1508
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.13
_cell_volume                     1430.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4104
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    5.219
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             880
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1508
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                1089
_reflns_number_total             1508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00353j2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'A b a 2 '
_cod_database_code               7702176