#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/18/8101830.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_8101830
loop_
_publ_author_name
'A. Mahjoub'
_publ_section_title
;
Crystal structure of benzyltrimethylammonium dithiobenzoate, [C₆H₅CH₂N
(CH₃)₃][C₆H₅CS₂]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              473
_journal_page_last               474
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C17 H21 N S2'
_chemical_formula_weight         303.47
_chemical_name_common            'benzyltrimethylammonium dithiobenzoate'
_chemical_name_systematic
; 
benzyltrimethylammonium dithiobenzoate 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_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            8
_cell_length_a                   9.3909(19)
_cell_length_b                   10.769(2)
_cell_length_c                   31.959(6)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.05
_cell_measurement_theta_min      2.52
_cell_volume                     3232.0(11)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens SHELXTL PLUS'
_computing_molecular_graphics    'Siemens SHELXTL PLUS'
_computing_publication_material  'Siemens SHELXTL PLUS'
_computing_structure_refinement  'Siemens SHELXTL PLUS'
_computing_structure_solution    'Siemens SHELXTL PLUS'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Syntex P2₁'
_diffrn_measurement_method       theta/2theta
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.3819
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4892
_diffrn_reflns_theta_full        31.05
_diffrn_reflns_theta_max         31.05
_diffrn_reflns_theta_min         2.52
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.748
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.748
_refine_ls_R_factor_all          0.1807
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0381P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                1853
_reflns_number_total             4776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1599.cff
_cod_data_source_block           A96BTMDB
_cod_original_cell_volume        3232.2(11)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               8101830
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.03858(5) 0.04681(4) 0.102704(13) 0.02600(11) Uani 1 8 c d . . .
C1 C -0.1102(2) -0.59840(17) 0.10001(7) 0.0311(4) Uani 1 8 c d . . .
H1A H -0.1115(17) -0.5970(15) 0.0693(5) 0.025(5) Uiso 1 8 c d . . .
H1B H -0.2058(18) -0.6069(15) 0.1103(5) 0.023(5) Uiso 1 8 c d . . .
H1C H -0.0495(17) -0.6622(15) 0.1099(5) 0.019(4) Uiso 1 8 c d . . .
N1 N -0.05357(14) -0.47659(12) 0.11485(4) 0.0202(3) Uani 1 8 c d . . .
S2 S 0.15708(5) -0.16321(4) 0.152858(14) 0.02723(11) Uani 1 8 c d . . .
C2 C -0.0423(2) -0.4794(2) 0.16162(6) 0.0303(4) Uani 1 8 c d . . .
H2A H -0.0015(17) -0.4013(15) 0.1707(5) 0.021(4) Uiso 1 8 c d . . .
H2B H 0.023(2) -0.5463(18) 0.1701(6) 0.042(5) Uiso 1 8 c d . . .
H2C H -0.134(2) -0.4902(18) 0.1704(6) 0.048(6) Uiso 1 8 c d . . .
C3 C 0.09239(19) -0.45696(19) 0.09697(6) 0.0245(4) Uani 1 8 c d . . .
H3A H 0.0872(17) -0.4585(16) 0.0668(5) 0.027(5) Uiso 1 8 c d . . .
H3B H 0.1536(16) -0.5250(14) 0.1070(4) 0.016(4) Uiso 1 8 c d . . .
H3C H 0.1267(18) -0.3804(17) 0.1054(5) 0.028(5) Uiso 1 8 c d . . .
C4 C -0.15185(18) -0.37030(15) 0.10301(5) 0.0204(3) Uani 1 8 c d . . .
H4A H -0.2414(18) -0.3930(14) 0.1158(4) 0.018(4) Uiso 1 8 c d . . .
H4B H -0.1132(16) -0.2961(15) 0.1171(5) 0.022(4) Uiso 1 8 c d . . .
C5 C -0.16034(17) -0.34376(15) 0.05695(5) 0.0189(3) Uani 1 8 c d . . .
C6 C -0.08523(19) -0.24413(16) 0.04025(5) 0.0248(4) Uani 1 8 c d . . .
H6 H -0.0280(17) -0.1955(16) 0.0578(5) 0.027(5) Uiso 1 8 c d . . .
C7 C -0.09681(19) -0.21596(18) -0.00179(6) 0.0287(4) Uani 1 8 c d . . .
H7 H -0.0491(18) -0.1514(16) -0.0127(5) 0.028(5) Uiso 1 8 c d . . .
C8 C -0.18099(18) -0.28695(18) -0.02793(5) 0.0273(4) Uani 1 8 c d . . .
H8 H -0.1862(15) -0.2696(15) -0.0570(5) 0.020(4) Uiso 1 8 c d . . .
C9 C -0.2543(2) -0.38674(17) -0.01183(5) 0.0267(4) Uani 1 8 c d . . .
H9 H -0.3099(18) -0.4337(17) -0.0279(5) 0.030(5) Uiso 1 8 c d . . .
C10 C -0.2463(2) -0.41364(17) 0.03044(5) 0.0239(4) Uani 1 8 c d . . .
H10 H -0.2973(16) -0.4792(15) 0.0411(5) 0.014(4) Uiso 1 8 c d . . .
C11 C 0.05602(16) -0.03452(14) 0.14744(4) 0.0190(3) Uani 1 8 c d . . .
C12 C -0.02460(17) 0.01130(14) 0.18459(5) 0.0197(4) Uani 1 8 c d . . .
C13 C -0.03600(19) 0.13828(16) 0.19261(5) 0.0272(4) Uani 1 8 c d . . .
H13 H 0.0128(16) 0.1922(14) 0.1724(5) 0.024(5) Uiso 1 8 c d . . .
C14 C -0.1111(2) 0.1812(2) 0.22679(6) 0.0377(5) Uani 1 8 c d . . .
H14 H -0.1156(19) 0.2699(18) 0.2306(6) 0.042(6) Uiso 1 8 c d . . .
C15 C -0.1791(2) 0.0993(2) 0.25330(6) 0.0382(5) Uani 1 8 c d . . .
H15 H -0.229(2) 0.1261(17) 0.2770(6) 0.040(5) Uiso 1 8 c d . . .
C16 C -0.1695(2) -0.0265(2) 0.24575(6) 0.0371(5) Uani 1 8 c d . . .
H16 H -0.213(2) -0.0820(19) 0.2629(6) 0.049(6) Uiso 1 8 c d . . .
C17 C -0.0913(2) -0.07085(18) 0.21211(5) 0.0272(4) Uani 1 8 c d . . .
H17 H -0.0812(18) -0.1614(17) 0.2066(5) 0.033(5) Uiso 1 8 c d . . .
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'
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
_geom_angle_publ_flag
C1 N1 C2 108.94(15) . . ?
C1 N1 C3 109.18(14) . . ?
C2 N1 C3 108.57(14) . . ?
C1 N1 C4 111.50(13) . . ?
C2 N1 C4 107.84(13) . . ?
C3 N1 C4 110.75(13) . . ?
C5 C4 N1 114.84(13) . . ?
C6 C5 C10 118.55(15) . . ?
C6 C5 C4 119.75(15) . . ?
C10 C5 C4 121.66(15) . . ?
C7 C6 C5 120.18(17) . . ?
C8 C7 C6 120.78(18) . . ?
C9 C8 C7 119.50(16) . . ?
C8 C9 C10 120.10(18) . . ?
C9 C10 C5 120.85(18) . . ?
C12 C11 S1 117.00(11) . . ?
C12 C11 S2 118.37(11) . . ?
S1 C11 S2 124.63(9) . . ?
C13 C12 C17 118.09(16) . . ?
C13 C12 C11 120.62(14) . . ?
C17 C12 C11 121.30(15) . . ?
C14 C13 C12 120.84(18) . . ?
C15 C14 C13 120.6(2) . . ?
C14 C15 C16 119.33(19) . . ?
C15 C16 C17 120.58(19) . . ?
C16 C17 C12 120.52(18) . . ?
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
S1 C11 1.6847(15) . ?
C1 N1 1.493(2) . ?
N1 C2 1.499(2) . ?
N1 C3 1.500(2) . ?
N1 C4 1.518(2) . ?
S2 C11 1.6886(17) . ?
C4 C5 1.502(2) . ?
C5 C6 1.391(2) . ?
C5 C10 1.391(2) . ?
C6 C7 1.382(2) . ?
C7 C8 1.381(2) . ?
C8 C9 1.376(3) . ?
C9 C10 1.384(2) . ?
C11 C12 1.492(2) . ?
C12 C13 1.395(2) . ?
C12 C17 1.396(2) . ?
C13 C14 1.380(3) . ?
C14 C15 1.379(3) . ?
C15 C16 1.380(3) . ?
C16 C17 1.387(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653886
