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#$Date: 2021-01-13 07:12:41 +0200 (Wed, 13 Jan 2021) $
#$Revision: 260910 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242063.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_7242063
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 Br4 Mn N2'
_chemical_formula_weight         546.89
_chemical_properties_physical    Moisture-sensitive,Heat-sensitive
_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                   13.4500(3)
_cell_length_b                   9.1134(2)
_cell_length_c                   16.4176(5)
_cell_measurement_reflns_used    3427
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      70.3380
_cell_measurement_theta_min      4.2390
_cell_volume                     2012.39(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7663
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.943
_diffrn_reflns_theta_min         4.249
_exptl_absorpt_coefficient_mu    14.522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         2135
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.1182
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2712
_refine_ls_wR_factor_ref         0.2835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1372
_reflns_number_total             2135
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra08795e2.cif
_cod_data_source_block           Pnma
_cod_original_cell_volume        2012.40(9)
_cod_database_code               7242063
_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.
;
_shelx_estimated_absorpt_t_min   0.325
_shelx_estimated_absorpt_t_max   0.476
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 0.24851(18) 0.250000 0.60112(17) 0.0941(9) Uani 1 2 d S T P . .
Br2 Br 0.1864(2) 0.250000 0.45745(17) 0.1553(12) Uani 1 2 d S T P . .
Br3 Br 0.43225(16) 0.250000 0.6078(2) 0.1648(13) Uani 1 2 d S T P . .
Br1 Br 0.18765(16) 0.0230(2) 0.66680(14) 0.1669(10) Uani 1 1 d . . . . .
N2 N 0.5071(15) 0.250000 0.3478(10) 0.169(6) Uani 1 2 d DS TU P . .
C8 C 0.632(2) 0.250000 0.2409(19) 0.232(10) Uani 1 2 d DS TU P . .
H8A H 0.682877 0.250000 0.280172 0.279 Uiso 1 2 calc R U P . .
H8B H 0.648089 0.250000 0.185186 0.279 Uiso 1 2 calc R U P . .
N1 N 0.8729(12) 0.250000 0.5901(13) 0.222(8) Uani 1 2 d DS TU P . .
C3 C 0.7631(11) 0.250000 0.5887(16) 0.233(9) Uani 1 2 d DS TU P . .
H3 H 0.734529 0.250000 0.536415 0.280 Uiso 1 2 calc R U P . .
C6 C 0.5919(16) 0.250000 0.4055(12) 0.200(9) Uani 1 2 d DS TU P . .
H6A H 0.566940 0.250000 0.460963 0.299 Uiso 0.5 1 calc R U P A -1
H6B H 0.632160 0.163095 0.396723 0.299 Uiso 0.5 1 calc R U P A -1
H6C H 0.632160 0.336905 0.396724 0.299 Uiso 0.5 1 calc R U P A -1
C5 C 0.4496(14) 0.109(2) 0.3619(11) 0.216(8) Uani 1 1 d D U . . .
H5A H 0.495112 0.026066 0.361106 0.324 Uiso 1 1 calc R U . . .
H5B H 0.400305 0.096530 0.319319 0.324 Uiso 1 1 calc R U . . .
H5C H 0.416615 0.113015 0.414432 0.324 Uiso 1 1 calc R U . . .
C1 C 0.9109(13) 0.1172(5) 0.6310(12) 0.254(10) Uani 1 1 d D U . . .
H1A H 0.961118 0.144846 0.670552 0.382 Uiso 1 1 calc R U . . .
H1B H 0.940047 0.051999 0.590837 0.382 Uiso 1 1 calc R U . . .
H1C H 0.856675 0.067559 0.658431 0.382 Uiso 1 1 calc R U . . .
C2 C 0.9086(18) 0.250000 0.5031(12) 0.241(11) Uani 1 2 d DS TU P . .
H2A H 0.883998 0.163101 0.475554 0.361 Uiso 0.5 1 calc R U P B -1
H2B H 0.884011 0.336911 0.475558 0.361 Uiso 0.5 1 calc R U P B -1
H2C H 0.980686 0.249988 0.502164 0.361 Uiso 0.5 1 calc R U P B -1
C4 C 0.7038(19) 0.250000 0.645(2) 0.268(12) Uani 1 2 d DS TU P . .
H4A H 0.726795 0.250000 0.699005 0.322 Uiso 1 2 calc R U P . .
H4B H 0.635168 0.250000 0.634198 0.322 Uiso 1 2 calc R U P . .
C7 C 0.5420(18) 0.250000 0.2630(10) 0.183(7) Uani 1 2 d DS TU P . .
H7 H 0.493466 0.250000 0.221856 0.220 Uiso 1 2 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
Br1 Mn1 Br1 113.60(15) 8_565 . ?
Br1 Mn1 Br3 108.14(9) 8_565 . ?
Br1 Mn1 Br3 108.14(9) . . ?
Br1 Mn1 Br2 107.50(10) 8_565 . ?
Br1 Mn1 Br2 107.50(10) . . ?
Br3 Mn1 Br2 112.05(15) . . ?
C7 N2 C6 111.1(12) . . ?
C7 N2 C5 107.9(9) . . ?
C6 N2 C5 107.1(9) . . ?
C7 N2 C5 107.9(9) . 8_565 ?
C6 N2 C5 107.1(9) . 8_565 ?
C5 N2 C5 116(2) . 8_565 ?
C1 N1 C1 110.2(13) 8_565 . ?
C1 N1 C3 110.7(8) 8_565 . ?
C1 N1 C3 110.7(8) . . ?
C1 N1 C2 108.7(8) 8_565 . ?
C1 N1 C2 108.7(8) . . ?
C3 N1 C2 107.7(12) . . ?
C4 C3 N1 130(2) . . ?
C8 C7 N2 125(2) . . ?
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 Br1 2.472(2) 8_565 ?
Mn1 Br1 2.472(2) . ?
Mn1 Br3 2.474(3) . ?
Mn1 Br2 2.502(4) . ?
N2 C7 1.468(15) . ?
N2 C6 1.483(16) . ?
N2 C5 1.521(12) . ?
N2 C5 1.521(12) 8_565 ?
C8 C7 1.263(17) . ?
N1 C1 1.475(11) 8_565 ?
N1 C1 1.475(11) . ?
N1 C3 1.477(15) . ?
N1 C2 1.506(17) . ?
C3 C4 1.221(18) . ?
