Multifunctional molecular ferroelectric with Chiral feature, High Curie Temperature, Large Spontaneous Polarization and Photoluminescence: (C9H14N)2CdBr4
Li, Yu-Kong; Lai, Yuan Yuan; Ying, Ting-Ting; Han, Ding-Chong; Tan, Yu-Hui; Tang, Yun Zhi; Du, Peng-Kang; Zhang, Hao; Chemical Science  (2021) –; doi:10.1039/D1SC03964D

data_1564605
_publ_section_title
;
 Multifunctional molecular ferroelectric with Chiral feature, High Curie
 Temperature, Large Spontaneous Polarization and Photoluminescence:
 (C9H14N)2CdBr4
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03964D
_journal_year                    2021
_chemical_formula_moiety         'Br4 Cd, 2(C9 H14 N)'
_chemical_formula_sum            'C18 H28 Br4 Cd N2'
_chemical_formula_weight         704.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-06-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-18 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.953(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1342(6)
_cell_length_b                   7.8950(4)
_cell_length_c                   13.9106(7)
_cell_measurement_reflns_used    8189
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      27.442
_cell_measurement_theta_min      3.171
_cell_volume                     1213.81(11)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17978
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.972
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    7.488
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1242 before and 0.0718 after correction.
The Ratio of minimum to maximum transmission is 0.5677.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.995
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.057(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         5541
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0141P)^2^+2.7552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                4400
_reflns_number_total             5541
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc03964d2.cif
_cod_data_source_block           1-LTP
_cod_database_code               1564605
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.316
_shelx_estimated_absorpt_t_min   0.316
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.943(17)
 0.057(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C11(H11A,H11B), C1(H1D,H1E), C10(H10A,H10B), C3(H3A,H3B),
 C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C9(H9), C6(H6), C7(H7), C16(H16), C18(H18), C17(H17),
 C15(H15), C14(H14)
3.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2C,H2D,H2E)
;
_shelx_res_checksum              93348
_olex2_submission_special_instructions 'No special instructions were received'