Large Piezoelectric Effect in a Lead-Free Molecular Ferroelectric Thin Film.
Liao, Wei-Qiang; Tang, Yuan-Yuan; Li, Peng-Fei; You, Yu-Meng; Xiong, Ren-Gen; Journal of the American Chemical Society 139 (2017) 18071–18077; doi:10.1021/jacs.7b10449

data_4131764
_publ_section_title
;
 Large Piezoelectric Effect in a Lead-Free Molecular Ferroelectric Thin
 Film.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18071
_journal_page_last               18077
_journal_paper_doi               10.1021/jacs.7b10449
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C0.21 H0.58 Br0.21 Mn0.05 N0.05'
_chemical_formula_weight         23.56
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            38
_cell_length_a                   10.031(19)
_cell_length_b                   10.031(19)
_cell_length_c                   6.977(19)
_cell_measurement_reflns_used    196
_cell_measurement_temperature    433(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.4132
_cell_volume                     608(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      433(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku saturn 724'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1374
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6018
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.003
_diffrn_reflns_theta_min         3.746
_exptl_absorpt_coefficient_mu    14.175
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4052
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.446
_exptl_crystal_description       block
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.410
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         283
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.338
_refine_ls_R_factor_all          0.1973
_refine_ls_R_factor_gt           0.1791
_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^)+(0.1345P)^2^+8.4773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3923
_refine_ls_wR_factor_ref         0.4054
_reflns_Friedel_coverage         0.000
_reflns_number_gt                244
_reflns_number_total             283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b10449_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        608(3)
_cod_database_code               4131764
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              6112
_shelx_hkl_checksum              96260