#------------------------------------------------------------------------------
#$Date: 2019-11-25 05:43:11 +0100 (lun 25 de nov de 2019) $
#$Revision: 240267 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/95/4129570.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_4129570
loop_
_publ_author_name
'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'
_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           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_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                   7.470(5)
_cell_length_b                   17.642(3)
_cell_length_c                   6.515(2)
_cell_measurement_temperature    413(2)
_cell_volume                     858.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      413(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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3012
_diffrn_reflns_theta_full        27.36
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    2.387
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8948
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.790
_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         0.449
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0483P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                490
_reflns_number_total             567
_reflns_threshold_expression     >2sigma(I)
_iucr_refine_instructions_details
;
TITL 1 in Cmcm
CELL 0.71073   7.4704  17.6420   6.5148  90.000  90.000  90.000
ZERR    4.00   0.0051   0.0031   0.0022   0.000   0.000   0.000
LATT  7
SYMM -X, -Y, 0.5+Z
SYMM -X, Y, 0.5-Z
SYMM X, -Y, -Z
SFAC C H N CL MN
UNIT 16 32 4 12 4
 
L.S. 4
BOND
FMAP 2
ACTA
TEMP 140
PLAN 20
 
EXYZ N1 C3
EADP N1 C3
WGHT    0.048300
EXTI    0.037849
FVAR       0.69487
MN1   5    0.000000    0.000000    0.000000    10.25000    0.04393    0.05030 =
         0.02300    0.00115    0.00000    0.00000
CL2   4    0.000000    0.114209    0.250000    10.25000    0.08212    0.03877 =
         0.03791    0.00000    0.00000    0.00000
CL1   4   -0.232461   -0.052047    0.250000    10.50000    0.05051    0.06650 =
         0.03454    0.00000    0.00000   -0.01661
 
C3    1   -0.500000   -0.125768   -0.141874    10.25000    0.09387    0.07621 =
         0.07740   -0.02134    0.00000    0.00000
N1    3   -0.500000   -0.125768   -0.141874    10.25000    0.09387    0.07621 =
         0.07740   -0.02134    0.00000    0.00000
AFIX   3
H3A   2   -0.395680   -0.100208   -0.090784    11.00000   -1.20000
 
AFIX   0
C1    1   -0.500000   -0.204558   -0.078217    10.50000    0.14578    0.12841 =
         0.16734    0.09427    0.00000    0.00000
AFIX   3
H1A   2   -0.500000   -0.222708    0.060703    10.50000   -1.20000
AFIX   0
C2    1   -0.500000   -0.247592   -0.250000    10.25000    0.10822    0.03382 =
         0.32694    0.00000    0.00000    0.00000
AFIX   3
H2A   2   -0.500000   -0.302002   -0.250000    10.25000   -1.20000
 
HKLF 4
 
REM  1 in Cmcm
REM R1 =  0.0301 for    490 Fo > 4sig(Fo)  and  0.0364 for all    567 data
REM     32 parameters refined using      0 restraints
 
END  
;
_cod_data_source_file            ja5b08290_si_002.cif
_cod_data_source_block           C4H8NMnCl3-T413
_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.

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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        858.6(7)
_cod_database_code               4129570
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.0000 0.0000 0.0000 0.0391(3) Uani 1 4 d S
Cl2 Cl 0.0000 0.11421(6) 0.2500 0.0529(4) Uani 1 4 d S
Cl1 Cl -0.23246(11) -0.05205(5) 0.2500 0.0505(3) Uani 1 2 d S
C3 C -0.5000 -0.1258(2) -0.1419(7) 0.0825(12) Uani 0.50 2 d SP
N1 N -0.5000 -0.1258(2) -0.1419(7) 0.0825(12) Uani 0.50 2 d SP
H3A H -0.3957 -0.1002 -0.0908 0.099 Uiso 1 1 d R
C1 C -0.5000 -0.2046(5) -0.0782(14) 0.147(3) Uani 1 2 d S
H1A H -0.5000 -0.2227 0.0607 0.177 Uiso 1 2 d SR
C2 C -0.5000 -0.2476(4) -0.2500 0.156(7) Uani 1 4 d S
H2A H -0.5000 -0.3020 -0.2500 0.188 Uiso 1 4 d SR
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0439(5) 0.0503(5) 0.0230(4) 0.0011(3) 0.000 0.000
Cl2 0.0821(9) 0.0388(6) 0.0379(6) 0.000 0.000 0.000
Cl1 0.0505(5) 0.0665(6) 0.0345(4) 0.000 0.000 -0.0166(4)
C3 0.094(3) 0.076(3) 0.077(3) -0.021(2) 0.000 0.000
N1 0.094(3) 0.076(3) 0.077(3) -0.021(2) 0.000 0.000
C1 0.146(6) 0.128(6) 0.167(9) 0.094(6) 0.000 0.000
C2 0.108(6) 0.034(4) 0.33(2) 0.000 0.000 0.000
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'
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 85.77(5) 11 9
Cl1 Mn1 Cl1 94.23(5) 11 .
Cl1 Mn1 Cl1 180.0 9 .
Cl1 Mn1 Cl1 180.0 11 3
Cl1 Mn1 Cl1 94.23(5) 9 3
Cl1 Mn1 Cl1 85.77(5) . 3
Cl1 Mn1 Cl2 83.03(3) 11 9
Cl1 Mn1 Cl2 83.03(3) 9 9
Cl1 Mn1 Cl2 96.97(3) . 9
Cl1 Mn1 Cl2 96.97(3) 3 9
Cl1 Mn1 Cl2 96.97(3) 11 .
Cl1 Mn1 Cl2 96.97(3) 9 .
Cl1 Mn1 Cl2 83.03(3) . .
Cl1 Mn1 Cl2 83.03(3) 3 .
Cl2 Mn1 Cl2 180.0 9 .
Mn1 Cl2 Mn1 77.90(4) . 2
Mn1 Cl1 Mn1 79.33(4) 2 .
N1 C3 C3 0.000(1) 10 10
N1 C3 C1 106.6(5) 10 .
C3 C3 C1 106.6(5) 10 .
C2 C1 C3 107.5(7) . .
C1 C2 C1 111.7(8) . 10
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 Cl1 2.5517(11) 11
Mn1 Cl1 2.5517(11) 9
Mn1 Cl1 2.5518(11) .
Mn1 Cl1 2.5518(11) 3
Mn1 Cl2 2.5908(10) 9
Mn1 Cl2 2.5908(10) .
Cl2 Mn1 2.5909(10) 2
Cl1 Mn1 2.5517(11) 2
C3 N1 1.409(10) 10
C3 C3 1.409(10) 10
C3 C1 1.451(8) .
C1 C2 1.352(10) .
C2 C1 1.352(10) 10
