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_4131763
_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            'C4 H11 Br4 Mn N'
_chemical_formula_weight         447.72
_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_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.66(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.914(10)
_cell_length_b                   16.332(14)
_cell_length_c                   6.869(3)
_cell_measurement_reflns_used    196
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.4132
_cell_volume                     1106.8(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku saturn 724'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.1245
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5985
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         3.673
_exptl_absorpt_coefficient_mu    15.576
_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    2.687
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2506
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0198P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0843
_reflns_Friedel_coverage         0.978
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                1729
_reflns_number_total             2506
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b10449_si_002.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        1106.7(15)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4131763
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              94588
_shelx_hkl_checksum              35065