Multifunctional rare earth molecular ferroelectrics with a piezoelectric response: ((nBu)4N)3[Ce(NO3)4(SCN)2]((CH3CH2CH2CH2)4N = tetrabutylammonium)
Ying, Tingting; Tan, Yuhui; Tang, Yunzhi; Long, Xiao; Song, Ning; Li, Yukong; Sun, Zhen; CrystEngComm 23 (2021) 8104–8109; doi:10.1039/D1CE01153G

data_7243705
_publ_section_title
;
 Multifunctional rare earth molecular ferroelectrics with a piezoelectric
 response: ((nBu)4N)3[Ce(NO3)4(SCN)2]((CH3CH2CH2CH2)4N =
 tetrabutylammonium)
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8104
_journal_page_last               8109
_journal_paper_doi               10.1039/D1CE01153G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C2 Ce N6 O12 S2, 2(C16 H36 N), C16 H35 N'
_chemical_formula_sum            'C50 H108 Ce N9 O12 S2'
_chemical_formula_weight         1231.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-04-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-03 deposited with the CCDC.	2021-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.1550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1541(2)
_cell_length_b                   18.0486(2)
_cell_length_c                   23.7037(3)
_cell_measurement_reflns_used    7033
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.31
_cell_measurement_theta_min      2.34
_cell_volume                     6909.62(14)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44207
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.753
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.690
_diffrn_reflns_theta_min         1.886
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.1369 before and 0.0496 after correction. The Ratio of minimum to maximum transmission is 0.5824. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       block
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.857
_exptl_transmission_factor_min   0.857
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Flack x determined using 6829 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         17610
_refine_ls_number_restraints     530
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+1.8521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    0.904
_reflns_Friedel_fraction_max     0.659
_reflns_number_gt                16475
_reflns_number_total             17610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01153g2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7243705.cif.'
_cod_database_code               7243705
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
N8 \\sim C31 \\sim C32 \\sim C33 \\sim C34A \\sim C34: within 3.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 3.7A
N9 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim
C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim
C50A \\sim C50: within 4.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 4.7A
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
2. Others
 Fixed Sof: C34A(0.65) H34A(0.65) H34B(0.65) H34C(0.65) C34(0.35) H34D(0.35)
 H34E(0.35) H34F(0.35) H49(0.6) H49A(0.4) C50A(0.6) H50A(0.6) H50B(0.6)
 H50C(0.6) C50(0.4) H50D(0.4) H50E(0.4) H50F(0.4)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,
 H23B), C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B),
 C29(H29A,H29B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C35(H35A,H35B),
  C36(H36A,H36B), C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C47(H47A,H47B),
 C48(H48A,H48B)
3.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C49(H49A)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C18(H18A,H18B,
 H18C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C),
 C34A(H34A,H34B,H34C), C34(H34D,H34E,H34F), C38(H38A,H38B,H38C), C42(H42A,H42B,
 H42C), C46(H46A,H46B,H46C), C50A(H50A,H50B,H50C), C50(H50D,H50E,H50F)
;
_shelx_res_checksum              81033
_shelx_fab_checksum              67125
_olex2_submission_special_instructions 'No special instructions were received'