Fluorine Substitution Induced High T<sub>c</sub> of Enantiomeric Perovskite Ferroelectrics: ( R) - and ( S) -3-(Fluoropyrrolidinium)MnCl<sub>3</sub>.
Ai, Yong; Chen, Xiao-Gang; Shi, Ping-Ping; Tang, Yuan-Yuan; Li, Peng-Fei; Liao, Wei-Qiang; Xiong, Ren-Gen; Journal of the American Chemical Society 141 (2019) 4474–4479; doi:10.1021/jacs.9b00886

data_4127490
_publ_section_title
;
 Fluorine Substitution Induced High T<sub>c</sub> of Enantiomeric
 Perovskite Ferroelectrics: ( R) - and ( S)
 -3-(Fluoropyrrolidinium)MnCl<sub>3</sub>.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4474
_journal_page_last               4479
_journal_paper_doi               10.1021/jacs.9b00886
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'Cl3 Mn, C4 H9 F N'
_chemical_formula_sum            'C4 H9 Cl3 F Mn N'
_chemical_formula_weight         251.41
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   difmap
_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                   7.6808(6)
_cell_length_b                   17.7492(14)
_cell_length_c                   6.4998(5)
_cell_measurement_reflns_used    1942
_cell_measurement_temperature    363(2)
_cell_measurement_theta_max      30.6510
_cell_measurement_theta_min      4.2310
_cell_volume                     886.11(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      363(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0086
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2508
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.373
_diffrn_reflns_theta_min         2.890
_exptl_absorpt_coefficient_mu    2.337
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_description       needle
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.086
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         1057
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0867P)^2^+3.4841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1572
_reflns_Friedel_coverage         0.689
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.819
_reflns_number_gt                952
_reflns_number_total             1350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b00886_si_005.cif
_cod_data_source_block           C2221
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4127490
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              29210
_shelx_hkl_checksum              55287