#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:12:57 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/59/7235955.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_7235955
loop_
_publ_author_name
'Gupta, Vivek'
'Karthik, Vedhagiri'
'Anantharaman, Ganapathi'
_publ_section_title
;
 Labile dioxy-functionalised zwitterionic imidazolinium salt: access to
 zwitterionic and neutral imidazolidin-2-ylidene derivatives and
 π-acceptor properties of imidazolidine-2-selones
;
_journal_issue                   107
_journal_name_full               'RSC Advances'
_journal_page_first              87888
_journal_paper_doi               10.1039/C5RA15333F
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C42 H46 N4 O4 S2'
_chemical_formula_sum            'C42 H46 N4 O4 S2'
_chemical_formula_weight         734.97
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-18 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.261(4)
_cell_length_b                   46.298(9)
_cell_length_c                   8.3561(17)
_cell_measurement_temperature    293(2)
_cell_volume                     7838(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.2d'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10707
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.9982
_exptl_absorpt_correction_T_min  0.9874
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3829
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0679P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                3365
_reflns_number_total             3829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra15333f2.cif
_cod_data_source_block           24julb
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_hydrogen_treatment' value 'Constr' was changed
to 'constr' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/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/RSC/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        7839(3)
_cod_original_sg_symbol_Hall     F2-2d
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               7235955
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
C1 C 0.93564(13) 0.03055(5) 0.8688(3) 0.0209(5) Uani 1 1 d .
H1 H 0.9416 0.0193 0.7705 0.025 Uiso 1 1 calc R
C2 C 0.83725(14) 0.05273(6) 0.9477(3) 0.0232(6) Uani 1 1 d .
C3 C 0.88500(13) 0.07589(6) 0.8838(3) 0.0236(6) Uani 1 1 d .
C4 C 0.84238(13) -0.00074(5) 0.9729(3) 0.0216(6) Uani 1 1 d .
C5 C 0.82742(13) -0.02042(5) 0.8504(3) 0.0218(6) Uani 1 1 d .
C6 C 0.80307(13) -0.04733(6) 0.8931(4) 0.0272(6) Uani 1 1 d .
H6 H 0.7926 -0.0605 0.8132 0.033 Uiso 1 1 calc R
C7 C 0.79382(14) -0.05514(6) 1.0527(4) 0.0272(7) Uani 1 1 d .
C8 C 0.80956(14) -0.03509(6) 1.1710(4) 0.0293(7) Uani 1 1 d .
H8 H 0.8036 -0.0401 1.2779 0.035 Uiso 1 1 calc R
C9 C 0.83394(13) -0.00790(6) 1.1337(3) 0.0237(6) Uani 1 1 d .
C10 C 0.85069(15) 0.01341(7) 1.2644(4) 0.0328(7) Uani 1 1 d .
H10A H 0.8476 0.0040 1.3666 0.049 Uiso 1 1 calc R
H10B H 0.8203 0.0293 1.2607 0.049 Uiso 1 1 calc R
H10C H 0.8948 0.0204 1.2490 0.049 Uiso 1 1 calc R
C11 C 0.83717(15) -0.01336(6) 0.6768(3) 0.0292(7) Uani 1 1 d .
H11A H 0.8810 -0.0187 0.6450 0.044 Uiso 1 1 calc R
H11B H 0.8312 0.0070 0.6607 0.044 Uiso 1 1 calc R
H11C H 0.8056 -0.0238 0.6138 0.044 Uiso 1 1 calc R
C12 C 0.76750(17) -0.08472(6) 1.0965(5) 0.0428(9) Uani 1 1 d .
H12A H 0.8026 -0.0986 1.0904 0.064 Uiso 1 1 calc R
H12B H 0.7330 -0.0900 1.0233 0.064 Uiso 1 1 calc R
H12C H 0.7502 -0.0843 1.2034 0.064 Uiso 1 1 calc R
C13 C 0.99680(12) 0.07462(5) 0.7638(4) 0.0224(6) Uani 1 1 d .
C14 C 1.04006(13) 0.09048(5) 0.8591(3) 0.0222(6) Uani 1 1 d .
C15 C 1.09386(13) 0.10383(5) 0.7852(4) 0.0251(6) Uani 1 1 d .
H15 H 1.1230 0.1147 0.8468 0.030 Uiso 1 1 calc R
C16 C 1.10487(14) 0.10128(6) 0.6211(4) 0.0303(7) Uani 1 1 d .
C17 C 1.06068(16) 0.08520(6) 0.5313(4) 0.0353(7) Uani 1 1 d .
H17 H 1.0679 0.0834 0.4218 0.042 Uiso 1 1 calc R
C18 C 1.00643(15) 0.07182(6) 0.5978(4) 0.0317(7) Uani 1 1 d .
C19 C 0.9580(2) 0.05524(8) 0.4951(4) 0.0516(10) Uani 1 1 d .
H19A H 0.9656 0.0597 0.3845 0.077 Uiso 1 1 calc R
H19B H 0.9138 0.0606 0.5238 0.077 Uiso 1 1 calc R
H19C H 0.9640 0.0349 0.5119 0.077 Uiso 1 1 calc R
C20 C 1.03155(15) 0.09328(6) 1.0367(4) 0.0285(6) Uani 1 1 d .
H20A H 0.9865 0.0893 1.0646 0.043 Uiso 1 1 calc R
H20B H 1.0427 0.1126 1.0692 0.043 Uiso 1 1 calc R
H20C H 1.0600 0.0798 1.0900 0.043 Uiso 1 1 calc R
C21 C 1.16428(17) 0.11548(7) 0.5447(4) 0.0442(9) Uani 1 1 d .
H21A H 1.1784 0.1315 0.6094 0.066 Uiso 1 1 calc R
H21B H 1.1527 0.1223 0.4399 0.066 Uiso 1 1 calc R
H21C H 1.1995 0.1017 0.5362 0.066 Uiso 1 1 calc R
N1 N 0.86908(11) 0.02710(4) 0.9301(3) 0.0210(5) Uani 1 1 d .
N2 N 0.93941(11) 0.06134(4) 0.8350(3) 0.0234(5) Uani 1 1 d .
O1 O 0.78245(9) 0.05710(4) 1.0002(3) 0.0286(5) Uani 1 1 d .
O2 O 0.87479(10) 0.10151(4) 0.8776(3) 0.0334(5) Uani 1 1 d .
S1 S 1.00108(3) 0.021925(12) 1.01459(10) 0.02268(17) Uani 1 1 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'
O O 0.0106 0.0060 '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_3
N1 C1 N2 103.0(2) .
N1 C1 S1 114.29(19) .
N2 C1 S1 107.63(18) .
N1 C1 H1 110.5 .
N2 C1 H1 110.5 .
S1 C1 H1 110.5 .
O1 C2 N1 128.3(3) .
O1 C2 C3 125.9(2) .
N1 C2 C3 105.8(2) .
O2 C3 N2 128.0(3) .
O2 C3 C2 126.3(2) .
N2 C3 C2 105.6(2) .
C9 C4 C5 121.5(2) .
C9 C4 N1 119.8(2) .
C5 C4 N1 118.7(2) .
C6 C5 C4 118.2(3) .
C6 C5 C11 119.5(2) .
C4 C5 C11 122.4(2) .
C5 C6 C7 121.8(3) .
C5 C6 H6 119.1 .
C7 C6 H6 119.1 .
C8 C7 C6 118.4(2) .
C8 C7 C12 120.8(3) .
C6 C7 C12 120.9(3) .
C9 C8 C7 121.7(3) .
C9 C8 H8 119.1 .
C7 C8 H8 119.1 .
C8 C9 C4 118.4(3) .
C8 C9 C10 120.6(3) .
C4 C9 C10 120.9(3) .
C9 C10 H10A 109.5 .
C9 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C9 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C5 C11 H11A 109.5 .
C5 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
C5 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C7 C12 H12A 109.5 .
C7 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C7 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C14 C13 C18 121.7(2) .
C14 C13 N2 119.7(3) .
C18 C13 N2 118.6(2) .
C13 C14 C15 118.1(3) .
C13 C14 C20 122.6(2) .
C15 C14 C20 119.3(2) .
C16 C15 C14 121.5(3) .
C16 C15 H15 119.3 .
C14 C15 H15 119.3 .
C17 C16 C15 118.4(3) .
C17 C16 C21 121.3(3) .
C15 C16 C21 120.4(3) .
C18 C17 C16 122.5(3) .
C18 C17 H17 118.7 .
C16 C17 H17 118.7 .
C17 C18 C13 117.8(3) .
C17 C18 C19 121.1(3) .
C13 C18 C19 121.1(3) .
C18 C19 H19A 109.5 .
C18 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C18 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C14 C20 H20A 109.5 .
C14 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C14 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C16 C21 H21A 109.5 .
C16 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C16 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C2 N1 C4 125.1(2) .
C2 N1 C1 112.5(2) .
C4 N1 C1 122.3(2) .
C3 N2 C13 124.6(2) .
C3 N2 C1 112.7(2) .
C13 N2 C1 122.7(2) .
C1 S1 S1 101.60(9) 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.451(3) .
C1 N2 1.455(3) .
C1 S1 1.844(3) .
C1 H1 0.9800 .
C2 O1 1.211(3) .
C2 N1 1.359(3) .
C2 C3 1.540(4) .
C3 O2 1.205(3) .
C3 N2 1.355(4) .
C4 C9 1.394(4) .
C4 C5 1.404(4) .
C4 N1 1.443(3) .
C5 C6 1.387(4) .
C5 C11 1.499(4) .
C6 C7 1.394(4) .
C6 H6 0.9300 .
C7 C8 1.393(4) .
C7 C12 1.515(4) .
C8 C9 1.388(4) .
C8 H8 0.9300 .
C9 C10 1.511(4) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.393(4) .
C13 C18 1.406(4) .
C13 N2 1.444(3) .
C14 C15 1.397(4) .
C14 C20 1.500(4) .
C15 C16 1.394(4) .
C15 H15 0.9300 .
C16 C17 1.385(4) .
C16 C21 1.513(4) .
C17 C18 1.379(4) .
C17 H17 0.9300 .
C18 C19 1.513(4) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
S1 S1 2.0307(12) 2_755
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_4
O1 C2 C3 O2 0.3(5) .
N1 C2 C3 O2 179.4(3) .
O1 C2 C3 N2 -178.8(3) .
N1 C2 C3 N2 0.3(3) .
C9 C4 C5 C6 0.7(4) .
N1 C4 C5 C6 178.7(2) .
C9 C4 C5 C11 -179.0(3) .
N1 C4 C5 C11 -1.0(4) .
C4 C5 C6 C7 -0.5(4) .
C11 C5 C6 C7 179.2(3) .
C5 C6 C7 C8 0.1(4) .
C5 C6 C7 C12 -179.7(3) .
C6 C7 C8 C9 0.0(4) .
C12 C7 C8 C9 179.8(3) .
C7 C8 C9 C4 0.3(4) .
C7 C8 C9 C10 -179.9(3) .
C5 C4 C9 C8 -0.6(4) .
N1 C4 C9 C8 -178.6(2) .
C5 C4 C9 C10 179.6(3) .
N1 C4 C9 C10 1.6(4) .
C18 C13 C14 C15 0.3(4) .
N2 C13 C14 C15 -177.9(2) .
C18 C13 C14 C20 -178.7(3) .
N2 C13 C14 C20 3.1(4) .
C13 C14 C15 C16 -0.7(4) .
C20 C14 C15 C16 178.4(3) .
C14 C15 C16 C17 0.4(4) .
C14 C15 C16 C21 -178.8(3) .
C15 C16 C17 C18 0.2(5) .
C21 C16 C17 C18 179.5(3) .
C16 C17 C18 C13 -0.6(5) .
C16 C17 C18 C19 178.0(3) .
C14 C13 C18 C17 0.4(4) .
N2 C13 C18 C17 178.5(3) .
C14 C13 C18 C19 -178.3(3) .
N2 C13 C18 C19 -0.1(4) .
O1 C2 N1 C4 -0.2(5) .
C3 C2 N1 C4 -179.3(2) .
O1 C2 N1 C1 -177.6(3) .
C3 C2 N1 C1 3.4(3) .
C9 C4 N1 C2 -70.1(4) .
C5 C4 N1 C2 111.9(3) .
C9 C4 N1 C1 107.0(3) .
C5 C4 N1 C1 -71.0(3) .
N2 C1 N1 C2 -5.5(3) .
S1 C1 N1 C2 111.0(2) .
N2 C1 N1 C4 177.1(2) .
S1 C1 N1 C4 -66.5(3) .
O2 C3 N2 C13 -0.1(5) .
C2 C3 N2 C13 179.0(2) .
O2 C3 N2 C1 177.0(3) .
C2 C3 N2 C1 -3.9(3) .
C14 C13 N2 C3 73.5(4) .
C18 C13 N2 C3 -104.8(3) .
C14 C13 N2 C1 -103.5(3) .
C18 C13 N2 C1 78.3(3) .
N1 C1 N2 C3 5.7(3) .
S1 C1 N2 C3 -115.4(2) .
N1 C1 N2 C13 -177.0(2) .
S1 C1 N2 C13 61.9(3) .
N1 C1 S1 S1 76.22(18) 2_755
N2 C1 S1 S1 -170.04(16) 2_755
