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_7234922
_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         'Br5 Sb, 2(C3 H8 N)'
_chemical_formula_sum            'C6 H16 Br5 N2 Sb'
_chemical_formula_weight         637.51
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2a 2n'
_space_group_name_H-M_alt        'P n c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc21hbfb
_audit_creation_date             2019-04-16
_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                   22.5314(7)
_cell_length_b                   18.9885(8)
_cell_length_c                   7.8845(3)
_cell_measurement_reflns_used    1984
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.83
_cell_measurement_theta_min      2.80
_cell_volume                     3373.3(2)
_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      300.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19130
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         2.797
_exptl_absorpt_coefficient_mu    13.456
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5336
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.511
_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         0.970
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         3868
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0539P)^2^+11.2635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2035
_reflns_number_total             3868
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00458k2.cif
_cod_data_source_block           new
_cod_database_code               7234922
_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
 At 1.5 times of:
  All N(H,H,H) groups
2. Restrained distances
 C1-C2 = C2-C3 = C3-C1
 1.5 with sigma of 0.01
 C1-N1
 1.5 with sigma of 0.01
 C4-C5 = C5-C6 = C6-C4
 1.5 with sigma of 0.01
 C4-N2
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
C4 \\sim C5 \\sim C6: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
4.a Ternary CH refined with riding coordinates:
 C4(H4), C1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C3(H3A,H3B), C2(H2D,H2E), C5(H5A,H5B)
4.c Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N1(H1A,H1B,H1C)
;
_shelx_res_checksum              48993
_olex2_submission_special_instructions 'No special instructions were received'