Near-room-temperature tunable dielectric response induced by dual phase transitions in a lead-free hybrid: (C3H8N)2SbBr5
Li, Maofan; Teng, Bing; Han, Shiguo; Yang, Tao; Li, Yaobin; Liu, Yi; Zhang, Xinyuan; Liu, Xitao; Luo, Junhua; Sun, Zhihua; CrystEngComm 21 (2019) 3740–; doi:10.1039/C9CE00458K

data_7234924
_publ_section_title
;
 Near-room-temperature tunable dielectric response induced by dual phase
 transitions in a lead-free hybrid: (C3H8N)2SbBr5
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              3740
_journal_paper_doi               10.1039/C9CE00458K
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '0.5(Br10 Sb2), C6 H16 N2'
_chemical_formula_sum            'C6 H16 Br5 N2 Sb'
_chemical_formula_weight         637.51
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-B 2 2ab'
_space_group_name_H-M_alt        'B b e m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc21hbhd
_audit_creation_date             2019-04-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-25 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.4485(6)
_cell_length_b                   18.9653(5)
_cell_length_c                   7.9488(2)
_cell_measurement_reflns_used    2766
_cell_measurement_temperature    325(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      2.812
_cell_volume                     3384.14(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      325.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13466
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.148
_exptl_absorpt_coefficient_mu    13.413
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5151
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.503
_exptl_crystal_description       bulk
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.127
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         2093
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+18.3235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1290
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1428
_reflns_number_total             2093
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00458k2.cif
_cod_data_source_block           new_CCDC1
_cod_original_sg_symbol_Hall     '-B 2 2bc'
_cod_original_sg_symbol_H-M      'B b c m'
_cod_database_code               7234924
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2. Restrained distances
 C1-N1
 1.46 with sigma of 0.01
 C1-C2
 1.49 with sigma of 0.01
 N2-C4
 1.46 with sigma of 0.02
 C1-C3
 1.49 with sigma of 0.01
 C4-C5
 1.49 with sigma of 0.01
 C1-C2 \\sim C2-C3 \\sim C3-C1 \\sim C4-C5 \\sim C5-C6 \\sim C6-C4
 with sigma of 0.01
3. Rigid bond restraints
 C4, C5, C6, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C4 \\sim C5 \\sim C6 \\sim N2: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C1 \\sim C2 \\sim C3 \\sim N1: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
5. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) H6A(0.5) H6B(0.5) H1(0.5) H2A(0.5)
 H2B(0.5) H2C(0.5) H2D(0.5) H2E(0.5) C5(0.5) H5A(0.5) H5B(0.5) H4(0.5) C3(0.5)
 H3A(0.5) H3B(0.5)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4)
6.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C2(H2A,H2B), C5(H5A,H5B), C3(H3A,H3B)
6.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2C,H2D,H2E)
;
_olex2_submission_special_instructions 'No special instructions were received'