# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2NO2PhSSPh4Cl(FormC)
_database_code_depnum_ccdc_archive 'CCDC 2151224'
loop_
_audit_author_name
_audit_author_address
'Giulio Isacco Lampronti'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;
_chemical_name_mineral           '2-nitrophenyl-4-chlorophenyldisulfide Form C'
_diffrn_measurement_method       'X-ray powder diffraction'
_diffrn_measurement_device_details "PanAlytical X'Pert Pro"
_diffrn_radiation_detector       X'Celerator
_diffrn_radiation_wavelength     1.54056
_pd_spec_mount_mode              reflection
_pd_meas_scan_method             cont
_pd_proc_ls_prof_wR_factor       7.03
_pd_proc_ls_prof_wR_expected     5.310
_cell_length_a                   11.1699(12)
_cell_length_b                   15.9326(16)
_cell_length_c                   7.1507(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.685(7)
_cell_angle_gamma                90
_cell_volume                     1268.3(2)
_symmetry_space_group_name_H-M   P121/c1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y+1/2, -z+1/2 '
'x, -y+1/2, z+1/2 '
'-x, -y, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Cl1 Cl 4 -0.070(2) 0.109(2) -0.393(6) 1 5.0(12)
S1 S 4 0.416(3) 0.087(2) 0.321(5) 1 4.3(11)
C1 C 4 0.440(16) 0.345(11) 0.32(2) 1 2.5(14)
H1 H 4 0.39(9) 0.39(6) 0.33(14) 1 5(3)
S2 S 4 0.242(3) 0.098(2) 0.384(7) 1 4.3(11)
O1 O 4 0.782(8) 0.160(5) 0.248(13) 1 5.0(19)
C2 C 4 0.560(19) 0.360(7) 0.292(18) 1 2.5(14)
H2 H 4 0.59(8) 0.42(6) 0.29(14) 1 5(3)
C3 C 4 0.015(14) 0.107(11) -0.18(2) 1 2.5(14)
C4 C 4 0.10(2) 0.047(11) -0.14(3) 1 2.5(14)
H3 H 4 0.12(9) 0.01(6) -0.24(15) 1 5(3)
C5 C 4 0.471(14) 0.193(8) 0.310(19) 1 2.5(14)
C6 C 4 0.636(10) 0.293(14) 0.28(2) 1 2.5(14)
H4 H 4 0.72(6) 0.30(7) 0.26(16) 1 5(3)
C7 C 4 -0.008(14) 0.166(9) -0.04(4) 1 2.5(14)
H5 H 4 -0.07(8) 0.21(5) -0.1(2) 1 5(3)
C8 C 4 0.396(10) 0.263(12) 0.33(2) 1 2.5(14)
H6 H 4 0.31(8) 0.25(6) 0.34(13) 1 5(3)
C9 C 4 0.173(15) 0.045(11) 0.03(4) 1 2.5(14)
H7 H 4 0.24(6) 0.00(6) 0.05(15) 1 5(3)
C10 C 4 0.592(12) 0.211(12) 0.28(2) 1 2.5(14)
O2 O 4 0.640(8) 0.069(7) 0.258(15) 1 5.0(19)
C11 C 4 0.06(2) 0.164(11) 0.13(4) 1 2.5(14)
H8 H 4 0.04(8) 0.20(7) 0.23(13) 1 5(3)
N1 N 4 0.678(10) 0.142(8) 0.266(14) 1 2(4)
C12 C 4 0.151(13) 0.104(13) 0.17(2) 1 2.5(14)
_chemical_name_systematic        '2-nitrophenyl-4-chlorophenyldisulfide Form C'
_diffrn_ambient_temperature      300
_exptl_crystal_recrystallization_method 
'liquid assisted ball mill grinding with water'
