#------------------------------------------------------------------------------
#$Date: 2019-11-02 05:53:52 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220758 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/74/4127489.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4127489
loop_
_publ_author_name
'Ai, Yong'
'Chen, Xiao-Gang'
'Shi, Ping-Ping'
'Tang, Yuan-Yuan'
'Li, Peng-Fei'
'Liao, Wei-Qiang'
'Xiong, Ren-Gen'
_publ_section_title
;
 Fluorine Substitution Induced High Tc of Enantiomeric
 Perovskite Ferroelectrics: ( R) - and ( S)
 -3-(Fluoropyrrolidinium)MnCl₃.
;
_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_absolute_configuration rm
_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      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 112.397(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6244(5)
_cell_length_b                   6.4930(3)
_cell_length_c                   9.5910(7)
_cell_measurement_reflns_used    2588
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.2350
_cell_measurement_theta_min      2.8830
_cell_volume                     438.99(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.817
_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  0.0139
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.817
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3936
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.348
_diffrn_reflns_theta_min         2.927
_exptl_absorpt_coefficient_mu    2.358
_exptl_absorpt_correction_T_max  0.555
_exptl_absorpt_correction_T_min  0.498
_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    1.902
_exptl_crystal_description       needle
_exptl_crystal_F_000             250
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2116
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0388
_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/[σ²(Fo²)+(0.0764P)²+0.2370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.822
_reflns_number_gt                1786
_reflns_number_total             2881
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b00886_si_002.cif
_cod_data_source_block           P21
_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               4127489
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mn1 Mn 1.00153(14) 1.00003(14) 1.00283(11) 0.03303(11) Uani 1 1 d . .
Cl1 Cl 1.16391(12) 0.7528(3) 0.88606(10) 0.04815(18) Uani 1 1 d . .
Cl2 Cl 1.12265(13) 0.7457(3) 1.22429(10) 0.0473(2) Uani 1 1 d . .
Cl3 Cl 0.71996(11) 0.7516(3) 0.90982(11) 0.0477(2) Uani 1 1 d . .
N1 N 0.4011(8) 0.1480(10) 0.7744(6) 0.0691(16) Uani 1 1 d . .
H1A H 0.5239 0.1206 0.8226 0.083 Uiso 1 1 calc R U
H1B H 0.3416 0.1157 0.8352 0.083 Uiso 1 1 calc R U
C1 C 0.3268(12) 0.0272(10) 0.6402(8) 0.081(2) Uani 1 1 d . .
H1C H 0.2121 -0.0435 0.6343 0.097 Uiso 1 1 calc R U
H1D H 0.4190 -0.0745 0.6380 0.097 Uiso 1 1 calc R U
C2 C 0.2851(12) 0.1755(11) 0.5126(8) 0.083(2) Uani 1 1 d . .
H2 H 0.1730 0.1326 0.4257 0.100 Uiso 1 1 calc R U
C3 C 0.2523(12) 0.3731(12) 0.5722(10) 0.100(3) Uani 1 1 d . .
H3A H 0.1199 0.3879 0.5577 0.119 Uiso 1 1 calc R U
H3B H 0.2876 0.4867 0.5226 0.119 Uiso 1 1 calc R U
F1 F 0.4255(8) 0.1954(14) 0.4770(6) 0.152(3) Uani 1 1 d . .
C4 C 0.3758(10) 0.3678(12) 0.7372(9) 0.088(2) Uani 1 1 d . .
H4A H 0.4969 0.4336 0.7560 0.105 Uiso 1 1 calc R U
H4B H 0.3145 0.4368 0.7962 0.105 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl1 Mn1 Cl1 178.61(6) . 2_757
Cl1 Mn1 Cl3 93.73(6) . 2_757
Cl1 Mn1 Cl3 86.15(5) 2_757 2_757
Cl1 Mn1 Cl3 86.15(5) . .
Cl1 Mn1 Cl3 93.95(6) 2_757 .
Cl3 Mn1 Cl3 178.79(6) 2_757 .
Cl1 Mn1 Cl2 82.88(5) . .
Cl1 Mn1 Cl2 98.52(6) 2_757 .
Cl3 Mn1 Cl2 98.50(5) 2_757 .
Cl3 Mn1 Cl2 82.68(5) . .
Cl1 Mn1 Cl2 95.90(5) . 2_757
Cl1 Mn1 Cl2 82.71(5) 2_757 2_757
Cl3 Mn1 Cl2 82.70(5) 2_757 2_757
Cl3 Mn1 Cl2 96.12(5) . 2_757
Cl2 Mn1 Cl2 178.33(8) . 2_757
Mn1 Cl1 Mn1 79.60(3) . 2_747
Mn1 Cl2 Mn1 78.35(2) . 2_747
Mn1 Cl3 Mn1 78.85(2) 2_747 .
C1 N1 C4 110.2(6) . .
N1 C1 C2 105.8(5) . .
F1 C2 C3 108.0(7) . .
F1 C2 C1 110.7(7) . .
C3 C2 C1 105.1(6) . .
C2 C3 C4 105.0(6) . .
N1 C4 C3 104.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 Cl1 2.5338(17) .
Mn1 Cl1 2.5387(18) 2_757
Mn1 Cl3 2.5540(18) 2_757
Mn1 Cl3 2.5588(18) .
Mn1 Cl2 2.5683(17) .
Mn1 Cl2 2.5720(17) 2_757
Cl1 Mn1 2.5387(18) 2_747
Cl2 Mn1 2.5720(17) 2_747
Cl3 Mn1 2.5540(18) 2_747
N1 C1 1.428(9) .
N1 C4 1.466(9) .
C1 C2 1.493(10) .
C2 F1 1.247(11) .
C2 C3 1.464(12) .
C3 C4 1.502(11) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C4 N1 C1 C2 10.3(9)
N1 C1 C2 F1 90.4(8)
N1 C1 C2 C3 -25.9(9)
F1 C2 C3 C4 -87.0(8)
C1 C2 C3 C4 31.2(9)
C1 N1 C4 C3 8.8(10)
C2 C3 C4 N1 -24.8(10)
