Flexible Composite Energy Harvesters from Ferroelectric A2MX4-Type Hybrid Halogenometallates
Deswal, Swati; Singh, Sachin Kumar; Rambabu, P.; Kulkarni, Priyangi; Vaitheeswaran, G.; Praveenkumar, B.; Ogale, Satishchandra; Boomishankar, Ramamoorthy; Chemistry of Materials 31 (2019) 4545–; doi:10.1021/acs.chemmater.9b01227

data_4003069
_publ_section_title
;
 Flexible Composite Energy Harvesters from Ferroelectric A2MX4-Type Hybrid
 Halogenometallates
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4545
_journal_paper_doi               10.1021/acs.chemmater.9b01227
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'C22 H36 Br4 Cd N2'
_chemical_formula_weight         760.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                94.071(6)
_cell_angle_beta                 104.294(6)
_cell_angle_gamma                115.155(5)
_cell_formula_units_Z            2
_cell_length_a                   9.675(2)
_cell_length_b                   9.911(2)
_cell_length_c                   16.382(4)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.32
_cell_volume                     1349.9(5)
_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      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_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  0.1051
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38675
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.576
_diffrn_reflns_theta_min         1.309
_exptl_absorpt_coefficient_mu    6.741
_exptl_absorpt_correction_T_max  0.7036
_exptl_absorpt_correction_T_min  0.4877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.038
_refine_diff_density_min         -1.566
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         6746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0663P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5680
_reflns_number_total             6746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b01227_si_004.cif
_cod_data_source_block           Compound_3
_cod_original_cell_volume        1349.8(5)
_cod_database_code               4003069
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              1338
_shelx_hkl_checksum              83312