High-Temperature Ferroelectricity and Photoluminescence in a Hybrid Organic-Inorganic Compound: (3-Pyrrolinium)MnCl3.
Ye, Heng-Yun; Zhou, QiongHua; Niu, XiangHong; Liao, Wei-Qiang; Fu, Da-Wei; Zhang, Yi; You, Yu-Meng; Wang, Jinlan; Chen, Zhong-Ning; Xiong, Ren-Gen; Journal of the American Chemical Society 137 (2015) 13148–13154; doi:10.1021/jacs.5b08290

data_4129569
_publ_section_title
;
 High-Temperature Ferroelectricity and Photoluminescence in a Hybrid
 Organic-Inorganic Compound: (3-Pyrrolinium)MnCl3.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13148
_journal_page_last               13154
_journal_paper_doi               10.1021/jacs.5b08290
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C4 H8 Cl3 Mn N'
_chemical_formula_weight         231.40
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.361(5)
_cell_length_b                   17.490(11)
_cell_length_c                   6.466(4)
_cell_measurement_temperature    273(2)
_cell_volume                     832.5(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku saturn 724'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2934
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    2.463
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.55(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1019
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                957
_reflns_number_total             1020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b08290_si_001.cif
_cod_data_source_block           C4H8NMnCl3-T273
_cod_original_cell_volume        832.4(9)
_cod_database_code               4129569