#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:52:01 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224353 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/03/7700354.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_7700354
loop_
_publ_author_name
'Chen, Xiao-Gang'
'Zhang, Yao-Zu'
'Sun, Dong-Sheng'
'Gao, Ji-Xing'
'Hua, Xiu-Ni'
'Liao, Wei-Qiang'
_publ_section_title
;
 Above room-temperature dielectric and nonlinear optical switching
 materials based on
 [(CH₃)₃S]₂[MBr₄] (M = Cd, Mn
 and Zn).
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11292
_journal_page_last               11297
_journal_paper_doi               10.1039/c9dt02045d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'Br4 Mn, 2(C3 H9 S)'
_chemical_formula_sum            'C6 H18 Br4 Mn S2'
_chemical_formula_weight         528.86
_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'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-13 deposited with the CCDC.    2019-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.571(3)
_cell_length_b                   8.880(2)
_cell_length_c                   16.034(3)
_cell_measurement_reflns_used    885
_cell_measurement_temperature    333(2)
_cell_measurement_theta_max      24.5190
_cell_measurement_theta_min      2.5430
_cell_volume                     1789.9(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      333(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_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  0.2060
_diffrn_reflns_av_unetI/netI     0.1619
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9751
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.541
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    9.867
_exptl_absorpt_correction_T_max  0.074
_exptl_absorpt_correction_T_min  0.042
_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            green
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.0032(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1971
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.2883
_refine_ls_R_factor_gt           0.1312
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3649
_refine_ls_wR_factor_ref         0.4704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                501
_reflns_number_total             1980
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02045d2.cif
_cod_data_source_block           P1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7700351--7700355.cif.'
_cod_database_code               7700354
_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+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
Mn1 Mn 0.74543(14) 0.7500 0.90776(13) 0.1469(8) Uani 1 2 d S T P
Br1 Br 0.81289(18) 0.9744(2) 0.83558(14) 0.2873(11) Uani 1 1 d . . .
Br2 Br 0.8047(2) 0.7500 1.05480(14) 0.2639(13) Uani 1 2 d S T P
Br3 Br 0.55169(16) 0.6924(3) 0.9015(2) 0.2057(16) Uani 0.5 1 d . . P
S1 S 0.8692(5) 0.1695(8) 0.1117(4) 0.233(4) Uani 0.5 1 d D . P
S2 S 0.5498(9) 0.2500 0.8618(7) 0.333(10) Uani 0.5 2 d DS T P
S2A S 0.4568(8) 0.2500 0.8208(6) 0.299(8) Uani 0.5 2 d DS T P
C1 C 0.7393(10) 0.2500 0.094(2) 0.437(16) Uani 1 2 d DS TU P
C2 C 0.9056(15) 0.2500 0.0122(7) 0.283(6) Uani 1 2 d DS TU P
C2' C 0.944(2) 0.2500 0.0252(10) 0.283(7) Uani 0 2 d DS TU P
C3 C 0.9427(15) 0.2500 0.1965(10) 0.437(16) Uani 1 2 d DS TU P
C3' C 0.9688(15) 0.2500 0.1810(13) 0.437(16) Uani 0 2 d DS TU P
C4 C 0.5713(10) 0.2500 0.7510(6) 0.305(13) Uani 1 2 d DS TU P
C5 C 0.4909(13) 0.0668(10) 0.8631(12) 0.406(14) Uani 1 1 d D 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'
Br Br -0.2901 2.4595 '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'
S S 0.1246 0.1234 '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
Br1 Mn1 Br1 108.48(13) . 8_575
Br1 Mn1 Br2 110.20(8) . .
Br1 Mn1 Br2 110.21(8) 8_575 .
Br1 Mn1 Br3 98.76(9) . 8_575
Br1 Mn1 Br3 119.04(10) 8_575 8_575
Br2 Mn1 Br3 109.45(12) . 8_575
Br1 Mn1 Br3 119.04(10) . .
Br1 Mn1 Br3 98.76(9) 8_575 .
Br2 Mn1 Br3 109.45(12) . .
Br3 Mn1 Br3 23.69(11) 8_575 .
Br3 Br3 Mn1 78.16(6) 8_575 .
S1 S1 C3 66.5(3) 8_565 .
S1 S1 C2 66.7(3) 8_565 .
C3 S1 C2 112.4(7) . .
S1 S1 C1 66.7(3) 8_565 .
C3 S1 C1 115.5(11) . .
C2 S1 C1 86.0(12) . .
S1 S1 C2' 66.9(3) 8_565 .
C3 S1 C2' 99.0(9) . .
C2 S1 C2' 16.5(10) . .
C1 S1 C2' 100.8(13) . .
S1 S1 C3' 66.9(3) 8_565 .
C3 S1 C3' 13.0(9) . .
C2 S1 C3' 102.1(9) . .
C1 S1 C3' 124.4(10) . .
C2' S1 C3' 87.5(10) . .
S2A S2 C5 69.2(6) . .
S2A S2 C5 69.2(6) . 8_565
C5 S2 C5 131.1(12) . 8_565
S2A S2 C4 69.3(7) . .
C5 S2 C4 94.2(8) . .
C5 S2 C4 94.2(8) 8_565 .
S2 S2A C5 67.1(6) . .
S2 S2A C5 67.1(6) . 8_565
C5 S2A C5 127.5(12) . 8_565
S2 S2A C4 67.2(7) . .
C5 S2A C4 92.5(7) . .
C5 S2A C4 92.5(7) 8_565 .
S1 C1 S1 46.6(6) 8_565 .
S1 C2 S1 46.6(5) 8_565 .
S1 C2' S1 46.2(6) 8_565 .
S1 C3 S1 47.0(6) . 8_565
S1 C3' S1 46.2(6) . 8_565
S2 C4 S2A 43.5(5) . .
S2 C5 S2A 43.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 Br1 2.455(2) .
Mn1 Br1 2.455(2) 8_575
Mn1 Br2 2.472(3) .
Mn1 Br3 2.490(3) 8_575
Mn1 Br3 2.490(3) .
Br3 Br3 1.022(5) 8_575
S1 S1 1.429(14) 8_565
S1 C3 1.792(14) .
S1 C2 1.806(12) .
S1 C1 1.806(13) .
S1 C2' 1.820(15) .
S1 C3' 1.820(15) .
S2 S2A 1.341(15) .
S2 C5 1.787(11) .
S2 C5 1.787(11) 8_565
S2 C4 1.797(13) .
S2A C5 1.814(11) .
S2A C5 1.814(11) 8_565
S2A C4 1.823(13) .
C1 S1 1.806(13) 8_565
C2 S1 1.806(12) 8_565
C2' S1 1.820(15) 8_565
C3 S1 1.792(14) 8_565
C3' S1 1.820(15) 8_565
