#------------------------------------------------------------------------------
#$Date: 2019-11-02 05:53:32 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220757 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/74/4127488.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_4127488
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                 112.474(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6220(5)
_cell_length_b                   6.4880(3)
_cell_length_c                   9.5948(7)
_cell_measurement_reflns_used    2283
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.5490
_cell_measurement_theta_min      3.8980
_cell_volume                     438.44(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.800
_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  0.0110
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2787
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.623
_diffrn_reflns_theta_min         2.892
_exptl_absorpt_coefficient_mu    2.361
_exptl_absorpt_correction_T_max  0.554
_exptl_absorpt_correction_T_min  0.497
_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    1.904
_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         1.312
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1729
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0440
_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)+(0.0819P)²+0.3843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1344
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.785
_reflns_number_gt                1612
_reflns_number_total             2708
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b00886_si_004.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               4127488
_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 0.00103(10) -0.00109(11) 1.00280(7) 0.03311(9) Uani 1 1 d . .
Cl1 Cl 0.16442(9) 0.2453(2) 0.88597(7) 0.04797(15) Uani 1 1 d . .
Cl2 Cl 0.12187(11) 0.2532(2) 1.22418(7) 0.04741(19) Uani 1 1 d . .
Cl3 Cl -0.27971(9) 0.2472(2) 0.90996(9) 0.04784(19) Uani 1 1 d . .
C1 C 0.3293(9) 0.9721(8) 0.6393(6) 0.0754(17) Uani 1 1 d . .
H1A H 0.4231 1.0707 0.6356 0.091 Uiso 1 1 calc R U
H1B H 0.2171 1.0466 0.6351 0.091 Uiso 1 1 calc R U
C2 C 0.2818(9) 0.8275(10) 0.5141(6) 0.0796(18) Uani 1 1 d . .
H2 H 0.1708 0.8745 0.4276 0.096 Uiso 1 1 calc R U
C3 C 0.2433(11) 0.6275(11) 0.5726(7) 0.105(2) Uani 1 1 d . .
H3A H 0.2743 0.5126 0.5215 0.126 Uiso 1 1 calc R U
H3B H 0.1111 0.6172 0.5599 0.126 Uiso 1 1 calc R U
C4 C 0.3706(8) 0.6318(9) 0.7364(7) 0.0964(19) Uani 1 1 d . .
H4A H 0.3098 0.5666 0.7971 0.116 Uiso 1 1 calc R U
H4B H 0.4893 0.5613 0.7533 0.116 Uiso 1 1 calc R U
F1 F 0.4253(7) 0.7994(12) 0.4769(4) 0.164(3) Uani 1 1 d . .
N1 N 0.4036(6) 0.8523(9) 0.7734(4) 0.0718(14) Uani 1 1 d . .
H1C H 0.3474 0.8884 0.8358 0.086 Uiso 1 1 calc R U
H1D H 0.5275 0.8757 0.8196 0.086 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 178.46(5) . 2_547
Cl1 Mn1 Cl3 86.31(4) . .
Cl1 Mn1 Cl3 94.06(4) 2_547 .
Cl1 Mn1 Cl3 93.47(4) . 2_547
Cl1 Mn1 Cl3 86.12(4) 2_547 2_547
Cl3 Mn1 Cl3 178.77(4) . 2_547
Cl1 Mn1 Cl2 83.05(4) . .
Cl1 Mn1 Cl2 98.47(4) 2_547 .
Cl3 Mn1 Cl2 82.58(4) . .
Cl3 Mn1 Cl2 98.60(4) 2_547 .
Cl1 Mn1 Cl2 95.62(4) . 2_547
Cl1 Mn1 Cl2 82.86(4) 2_547 2_547
Cl3 Mn1 Cl2 96.34(4) . 2_547
Cl3 Mn1 Cl2 82.48(4) 2_547 2_547
Cl2 Mn1 Cl2 178.33(6) . 2_547
Mn1 Cl1 Mn1 79.41(2) . 2_557
Mn1 Cl2 Mn1 78.353(19) . 2_557
Mn1 Cl3 Mn1 78.920(19) . 2_557
N1 C1 C2 106.4(4) . .
F1 C2 C1 110.5(6) . .
F1 C2 C3 107.0(6) . .
C1 C2 C3 105.8(5) . .
C2 C3 C4 103.8(5) . .
N1 C4 C3 104.7(5) . .
C1 N1 C4 109.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 Cl1 2.5358(13) .
Mn1 Cl1 2.5428(13) 2_547
Mn1 Cl3 2.5514(13) .
Mn1 Cl3 2.5535(13) 2_547
Mn1 Cl2 2.5665(13) .
Mn1 Cl2 2.5693(13) 2_547
Cl1 Mn1 2.5427(13) 2_557
Cl2 Mn1 2.5694(13) 2_557
Cl3 Mn1 2.5535(13) 2_557
C1 N1 1.423(7) .
C1 C2 1.457(8) .
C2 F1 1.287(9) .
C2 C3 1.487(10) .
C3 C4 1.499(8) .
C4 N1 1.472(8) .
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
N1 C1 C2 F1 -89.2(7)
N1 C1 C2 C3 26.3(7)
F1 C2 C3 C4 86.6(6)
C1 C2 C3 C4 -31.3(7)
C2 C3 C4 N1 24.2(7)
C2 C1 N1 C4 -10.7(7)
C3 C4 N1 C1 -8.8(8)
