Neutral 1D Perovskite-Type ABX3 Ferroelectrics with High Mechanical Energy Harvesting Performance
Deswal, Swati; Singh, Sachin Kumar; Pandey, Richa; Nasa, Parveen; Kabra, Dinesh; Praveenkumar, Balu; Ogale, Satishchandra; Boomishankar, Ramamoorthy; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c02179

data_4003688
_publ_section_title
;
 Neutral 1D Perovskite-Type ABX3 Ferroelectrics with High Mechanical
 Energy Harvesting Performance
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c02179
_journal_year                    2020
_chemical_formula_sum            'C5 H14 Cd Cl3 N O'
_chemical_formula_weight         322.92
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.741(16)
_cell_length_b                   16.67(4)
_cell_length_c                   9.65(2)
_cell_measurement_reflns_used    1660
_cell_measurement_temperature    363(2)
_cell_measurement_theta_max      19.97
_cell_measurement_theta_min      2.43
_cell_volume                     1084(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      363(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.4856
_diffrn_reflns_av_unetI/netI     0.1572
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23547
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.002
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_min         4.224
_exptl_absorpt_coefficient_mu    2.705
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.391
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.7(9)
_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     94
_refine_ls_number_reflns         1895
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.2715
_refine_ls_R_factor_gt           0.0976
_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^)+(0.1525P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2399
_refine_ls_wR_factor_ref         0.3430
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                579
_reflns_number_total             1895
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c02179_si_004.cif
_cod_data_source_block           Compound1'_363K
_cod_original_cell_volume        1084(5)
_cod_database_code               4003688
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              58200
_shelx_hkl_checksum              467