#------------------------------------------------------------------------------
#$Date: 2021-01-13 07:12:41 +0200 (Wed, 13 Jan 2021) $
#$Revision: 260910 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242060.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_7242060
loop_
_publ_author_name
'Li, Yanyan'
'Lin, Liting'
'Yang, Jie'
'Qian, Kun'
'Jiang, Tao'
'Li, Hong'
_publ_section_title
;
 Red/green-light emission in continuous dielectric phase transition
 materials: [Me3NVinyl]2[MnX4] (X = Cl, Br)
;
_journal_issue                   4
_journal_name_full               'RSC Advances'
_journal_page_first              2329
_journal_page_last               2336
_journal_paper_doi               10.1039/D0RA08795E
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C10 H24 Cl4 Mn N2'
_chemical_formula_weight         369.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-31 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1016(14)
_cell_length_b                   9.0403(12)
_cell_length_c                   16.1804(19)
_cell_measurement_reflns_used    1722
_cell_measurement_temperature    348(2)
_cell_measurement_theta_max      27.5360
_cell_measurement_theta_min      2.0150
_cell_volume                     1916.4(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      348(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10811
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.101
_diffrn_reflns_theta_min         2.000
_exptl_absorpt_coefficient_mu    1.232
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2365
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.1622
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0880P)²+1.5029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2407
_refine_ls_wR_factor_ref         0.2765
_reflns_Friedel_coverage         0.000
_reflns_number_gt                910
_reflns_number_total             2365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra08795e2.cif
_cod_data_source_block           Pna21
_cod_database_code               7242060
_shelx_shelxl_version_number     2018/3
_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.24993(9) 0.250000 0.40226(8) 0.1178(6) Uani 1 2 d S T P . .
Cl1 Cl 0.1926(3) 0.0348(3) 0.33776(19) 0.2190(14) Uani 1 1 d . . . . .
Cl2 Cl 0.1873(3) 0.250000 0.53855(19) 0.1936(15) Uani 1 2 d S T P . .
Cl3 Cl 0.4274(2) 0.250000 0.3992(3) 0.2077(17) Uani 1 2 d S T P . .
N1_1 N 0.4955(8) 0.750000 0.3374(6) 0.181(3) Uani 1 2 d DS TU P . .
C1_1 C 0.4270(13) 0.8118(17) 0.4055(9) 0.213(7) Uani 0.5 1 d D U P A -1
H1A_1 H 0.386877 0.891818 0.383831 0.319 Uiso 0.5 1 calc R U P A -1
H1B_1 H 0.468442 0.847322 0.450218 0.319 Uiso 0.5 1 calc R U P A -1
H1C_1 H 0.382485 0.735230 0.425306 0.319 Uiso 0.5 1 calc R U P A -1
C2_1 C 0.5896(12) 0.8391(17) 0.3358(12) 0.230(8) Uani 0.5 1 d D U P A -1
H2A_1 H 0.643988 0.781770 0.312323 0.345 Uiso 0.5 1 calc R U P A -1
H2B_1 H 0.607347 0.867521 0.391136 0.345 Uiso 0.5 1 calc R U P A -1
H2C_1 H 0.578680 0.926100 0.302948 0.345 Uiso 0.5 1 calc R U P A -1
C3_1 C 0.5171(14) 0.5934(13) 0.3593(12) 0.214(7) Uani 0.5 1 d D U P A -1
H3A_1 H 0.457619 0.549911 0.383924 0.321 Uiso 0.5 1 calc R U P A -1
H3B_1 H 0.572825 0.589636 0.397801 0.321 Uiso 0.5 1 calc R U P A -1
H3C_1 H 0.535010 0.539441 0.310262 0.321 Uiso 0.5 1 calc R U P A -1
C4_1 C 0.4379(11) 0.760(3) 0.2595(8) 0.222(5) Uani 0.5 1 d D U P A -1
H4_1 H 0.379041 0.816566 0.254296 0.267 Uiso 0.5 1 calc R U P A -1
C5_1 C 0.476(2) 0.681(3) 0.1964(8) 0.294(10) Uani 0.5 1 d D U P A -1
H5A_1 H 0.535548 0.625756 0.203896 0.353 Uiso 0.5 1 calc R U P A -1
H5B_1 H 0.444123 0.682178 0.145272 0.353 Uiso 0.5 1 calc R U P A -1
N1_2 N 0.3671(8) 0.2598(19) 0.0918(7) 0.190(4) Uani 0.5 1 d D U P B -1
C1_2 C 0.4034(13) 0.3099(18) 0.0099(9) 0.214(7) Uani 0.5 1 d D U P B -1
H1A_2 H 0.405243 0.227445 -0.027414 0.321 Uiso 0.5 1 calc R U P B -1
H1B_2 H 0.470696 0.350902 0.015252 0.321 Uiso 0.5 1 calc R U P B -1
H1C_2 H 0.357892 0.384043 -0.011232 0.321 Uiso 0.5 1 calc R U P B -1
C2_2 C 0.4133(14) 0.352(2) 0.1586(10) 0.224(8) Uani 0.5 1 d D U P B -1
H2A_2 H 0.465337 0.414166 0.135474 0.336 Uiso 0.5 1 calc R U P B -1
H2B_2 H 0.442778 0.288674 0.199797 0.336 Uiso 0.5 1 calc R U P B -1
H2C_2 H 0.361365 0.412328 0.183416 0.336 Uiso 0.5 1 calc R U P B -1
C3_2 C 0.3911(16) 0.1022(18) 0.1040(11) 0.248(9) Uani 0.5 1 d D U P B -1
H3A_2 H 0.393864 0.053467 0.051343 0.371 Uiso 0.5 1 calc R U P B -1
H3B_2 H 0.339110 0.057306 0.137465 0.371 Uiso 0.5 1 calc R U P B -1
H3C_2 H 0.455924 0.093133 0.131161 0.371 Uiso 0.5 1 calc R U P B -1
C4_2 C 0.2538(10) 0.283(2) 0.0926(10) 0.219(6) Uani 0.5 1 d D U P B -1
H4A_2 H 0.223336 0.368177 0.072394 0.262 Uiso 0.5 1 calc R U P B -1
C5_2 C 0.1995(13) 0.171(3) 0.1245(16) 0.283(10) Uani 0.5 1 d D U P B -1
H5A_2 H 0.232583 0.087037 0.144179 0.340 Uiso 0.5 1 calc R U P B -1
H5B_2 H 0.128740 0.177379 0.127066 0.340 Uiso 0.5 1 calc R U P B -1
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'
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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
Cl3 Mn1 Cl1 108.20(11) . . ?
Cl3 Mn1 Cl1 108.20(11) . 8_565 ?
Cl1 Mn1 Cl1 113.08(18) . 8_565 ?
Cl3 Mn1 Cl2 111.62(16) . . ?
Cl1 Mn1 Cl2 107.89(10) . . ?
Cl1 Mn1 Cl2 107.89(10) 8_565 . ?
C4_1 N1_1 C2_1 112.4(9) . . ?
C4_1 N1_1 C3_1 111.1(9) . . ?
C2_1 N1_1 C3_1 111.4(10) . . ?
C4_1 N1_1 C1_1 107.2(9) . . ?
C2_1 N1_1 C1_1 107.7(8) . . ?
C3_1 N1_1 C1_1 106.8(9) . . ?
N1_1 C1_1 H1A_1 109.5 . . ?
N1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
N1_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
N1_1 C2_1 H2A_1 109.5 . . ?
N1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
N1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
N1_1 C3_1 H3A_1 109.5 . . ?
N1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
N1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C5_1 C4_1 N1_1 115.2(11) . . ?
C5_1 C4_1 H4_1 122.4 . . ?
N1_1 C4_1 H4_1 122.4 . . ?
C4_1 C5_1 H5A_1 120.0 . . ?
C4_1 C5_1 H5B_1 120.0 . . ?
H5A_1 C5_1 H5B_1 120.0 . . ?
C3_2 N1_2 C1_2 110.4(10) . . ?
C3_2 N1_2 C2_2 110.9(10) . . ?
C1_2 N1_2 C2_2 110.3(10) . . ?
C3_2 N1_2 C4_2 110.1(10) . . ?
C1_2 N1_2 C4_2 106.5(9) . . ?
C2_2 N1_2 C4_2 108.6(9) . . ?
N1_2 C1_2 H1A_2 109.5 . . ?
N1_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
N1_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
N1_2 C2_2 H2A_2 109.5 . . ?
N1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
N1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
N1_2 C3_2 H3A_2 109.5 . . ?
N1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
N1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C5_2 C4_2 N1_2 115.2(11) . . ?
C5_2 C4_2 H4A_2 122.4 . . ?
N1_2 C4_2 H4A_2 122.4 . . ?
C4_2 C5_2 H5A_2 120.0 . . ?
C4_2 C5_2 H5B_2 120.0 . . ?
H5A_2 C5_2 H5B_2 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Cl3 2.325(3) . ?
Mn1 Cl1 2.332(2) . ?
Mn1 Cl1 2.332(2) 8_565 ?
Mn1 Cl2 2.353(3) . ?
N1_1 C4_1 1.472(12) . ?
N1_1 C2_1 1.473(12) . ?
N1_1 C3_1 1.487(11) . ?
N1_1 C1_1 1.527(12) . ?
C1_1 H1A_1 0.9600 . ?
C1_1 H1B_1 0.9600 . ?
C1_1 H1C_1 0.9600 . ?
C2_1 H2A_1 0.9600 . ?
C2_1 H2B_1 0.9600 . ?
C2_1 H2C_1 0.9600 . ?
C3_1 H3A_1 0.9600 . ?
C3_1 H3B_1 0.9600 . ?
C3_1 H3C_1 0.9600 . ?
C4_1 C5_1 1.342(9) . ?
C4_1 H4_1 0.9300 . ?
C5_1 H5A_1 0.9300 . ?
C5_1 H5B_1 0.9300 . ?
N1_2 C3_2 1.472(14) . ?
N1_2 C1_2 1.479(12) . ?
N1_2 C2_2 1.493(12) . ?
N1_2 C4_2 1.499(12) . ?
C1_2 H1A_2 0.9600 . ?
C1_2 H1B_2 0.9600 . ?
C1_2 H1C_2 0.9600 . ?
C2_2 H2A_2 0.9600 . ?
C2_2 H2B_2 0.9600 . ?
C2_2 H2C_2 0.9600 . ?
C3_2 H3A_2 0.9600 . ?
C3_2 H3B_2 0.9600 . ?
C3_2 H3C_2 0.9600 . ?
C4_2 C5_2 1.337(9) . ?
C4_2 H4A_2 0.9300 . ?
C5_2 H5A_2 0.9300 . ?
C5_2 H5B_2 0.9300 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2_1 N1_1 C4_1 C5_1 76(2) . . . . ?
C3_1 N1_1 C4_1 C5_1 -49(2) . . . . ?
C1_1 N1_1 C4_1 C5_1 -165.8(19) . . . . ?
C3_2 N1_2 C4_2 C5_2 17(2) . . . . ?
C1_2 N1_2 C4_2 C5_2 136(2) . . . . ?
C2_2 N1_2 C4_2 C5_2 -105(2) . . . . ?
