3D-printed polymer composite devices based on a ferroelectric chiral ammonium salt for high-performance piezoelectric energy harvesting.
Sahoo, Supriya; Kothavade, Premkumar Anil; Naphade, Dipti R.; Torris, Arun; Praveenkumar, Balu; Zaręba, Jan K; Anthopoulos, Thomas D.; Shanmuganathan, Kadhiravan; Boomishankar, Ramamoorthy; Materials horizons 10 (2023) 3153–3161; doi:10.1039/d3mh00444a

data_1569217
_publ_section_title
;
 3D-printed polymer composite devices based on a ferroelectric chiral
 ammonium salt for high-performance piezoelectric energy harvesting.
;
_journal_issue                   8
_journal_name_full               'Materials horizons'
_journal_page_first              3153
_journal_page_last               3161
_journal_paper_doi               10.1039/d3mh00444a
_journal_volume                  10
_journal_year                    2023
_chemical_absolute_configuration 'Absolute structure can not be determined'
_chemical_formula_sum            'C6 H16 B F4 N'
_chemical_formula_weight         189.01
_space_group_crystal_system      tetragonal
_space_group_IT_number           77
_space_group_name_Hall           'P 4c'
_space_group_name_H-M_alt        'P 42'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-01-13 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.93(3)
_cell_length_b                   15.93(3)
_cell_length_c                   8.241(16)
_cell_measurement_reflns_used    2748
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.512
_cell_measurement_theta_min      2.471
_cell_volume                     2091(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1843
_diffrn_reflns_av_unetI/netI     0.1233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            25918
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        22.512
_diffrn_reflns_theta_max         22.512
_diffrn_reflns_theta_min         2.471
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      1.201
_exptl_crystal_description       rod
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.995
_exptl_transmission_factor_min   0.993
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 499 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(10)
_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     300
_refine_ls_number_reflns         2748
_refine_ls_number_restraints     475
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1628
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          1.232
_refine_ls_shift/su_mean         0.180
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1349P)^2^+1.0428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2837
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1491
_reflns_number_total             2748
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3mh00444a4.cif
_cod_data_source_block           1_298K
_cod_depositor_comments
'Adding full bibliography for 1569216--1569217.cif.'
_cod_original_cell_volume        2090(9)
_cod_database_code               1569217
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              796
_shelx_hkl_checksum              81092