A near-room-temperature organic-inorganic hybrid molecular ferroelectric: [C6H5CH2CH2NH3]2[CdI4]
Huang, Bo; Sun, Lin-Ying; Wang, Sha-Sha; Zhang, Jianyu; Ji, Chengmin; Luo, Junhua; Zhang, Wei-Xiong; Chen, Xiao-Ming; Chem. Commun.  (2017) –; doi:10.1039/C7CC02408H

data_7120072
_publ_section_title
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 A near-room-temperature organic-inorganic hybrid molecular ferroelectric:
 [C6H5CH2CH2NH3]2[CdI4]
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC02408H
_journal_year                    2017
_chemical_formula_moiety         'Cd I4, 2(C8 H12 N)'
_chemical_formula_sum            'C16 H24 Cd I4 N2'
_chemical_formula_weight         864.37
_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'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-03-16 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.698(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7635(12)
_cell_length_b                   8.4013(8)
_cell_length_c                   13.5791(13)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      27.515
_cell_measurement_theta_min      3.035
_cell_volume                     1213.8(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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0595
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9074
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.035
_exptl_absorpt_coefficient_mu    5.988
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.160778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.365
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   1.000000
_exptl_transmission_factor_min   0.160778
_refine_diff_density_max         1.498
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.52(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         4509
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0570P)^2^+0.7820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4203
_reflns_number_total             4509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc02408h2.cif
_cod_data_source_block           z
_cod_database_code               7120072
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   1.000
_shelx_estimated_absorpt_t_min   0.161
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.48(7)
 0.52(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
3. Restrained distances
 C1-C2 = C2-C3 = C10-C11
 1.52 with sigma of 0.02
 C9-C10
 1.51 with sigma of 0.01
4. Others
 Sof(I4')=1-FVAR(1)
 Sof(I4)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2A,H2B), C9(H9A,H9B), C10(H10A,H10B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16)
5.c Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8), C11(C12,C13,C14,C15,C16)
5.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2C,H2D,H2E)
;
_shelx_res_checksum              36528
_olex2_submission_special_instructions 'No special instructions were received'