# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

data_cocrystal

_chemical_name_common				'Acetonitrile:Benzene 1:3'
_chemical_formula_moiety			'C20 H21 N1' 
_chemical_formula_sum				'C20 H21 N1' 
_chemical_formula_weight			275.38

_symmetry_cell_setting				trigonal
_diffrn_radiation_probe				x-ray
_diffrn_radiation_wavelength		0.2409
_pd_proc_2theta_range_min			1
_pd_proc_2theta_range_max			8
_diffrn_ambient_temperature			100
_diffrn_radiation_type				synchrotron
_diffrn_measurement_device_type		synchrotron
_exptl_crystal_description			'powder'
_cell_measurement_temperature		100
_exptl_crystal_colour				white
_refine_ls_shift/su_max				?

_cell_length_a 						15.8938(8)
_cell_length_b 						15.8938(8)
_cell_length_c 						5.7204(4)
_cell_angle_alpha 					90
_cell_angle_beta 					90
_cell_angle_gamma 					120
_cell_volume 						1251.44(16)
_symmetry_space_group_name_H-M 		R3
loop_
	_symmetry_equiv_pos_as_xyz
	 'x, y, z '
	 '-y, x-y, z '
	 '-x+y, -x, z '
	 'x-1/3, y+1/3, z+1/3 '
	 '-y-1/3, x-y+1/3, z+1/3 '
	 '-x+y-1/3, -x+1/3, z+1/3 '
	 'x+1/3, y-1/3, z-1/3 '
	 '-y+1/3, x-y-1/3, z-1/3 '
	 '-x+y+1/3, -x-1/3, z-1/3 '


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_U_iso_or_equiv
_atom_site_thermal_displace_type


C1b C   9 0.5944(15) 0.066(2) 0.509(9)  1 0.040(10)	Uiso
C2b C   9 0.544(3) -0.007(3) 0.341(9)  1 0.040(10)	Uiso
C3b C   9 0.448(3) -0.079(4) 0.381(10)  1 0.040(10)	Uiso
C4b C   9 0.402(2) -0.080(5) 0.590(10) 1 0.040(10)	Uiso
C5b C   9 0.452(2) -0.007(4) 0.758(10)  1 0.040(10)	Uiso
C6b C   9 0.548(2) 0.065(3) 0.717(9)  1 0.040(10)	Uiso
H1b H   9 0.6631(17) 0.117(3) 0.480(9)  1 0.040(10)	Uiso
H2b H   9 0.578(3) -0.006(3) 0.192(10)  1 0.040(10)	Uiso
H3b H   9 0.413(5) -0.131(5) 0.261(12)  1 0.040(10)	Uiso
H4b H   9 0.333(3) -0.132(6) 0.619(12)  1 0.040(10)	Uiso
H5b H   9 0.419(3) -0.008(5) 0.907(10)  1 0.040(10)	Uiso
H6b H   9 0.584(3) 0.117(3) 0.837(10)  1 0.040(10)	Uiso
C1 C   3 0 0 0  1 0.040(10)	Uiso
C2 C   3 0 0 0.252  1 0.050(10)	Uiso
N1 N   3 0 0 0.444  1 0.050(10)	Uiso
H1 H   9 -0.056 0 -0.0766  1 0.1	Uiso

_pd_proc_ls_profile_function     	'fundamental parameters approach'
_pd_proc_ls_background_function  	'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     	none
_pd_proc_ls_prof_R_factor        	0.0443
_pd_proc_ls_prof_wR_factor			0.0590
_pd_proc_ls_prof_wR_expected		0.0020
_refine_ls_R_factor_all				0.0095
_refine_ls_goodness_of_fit_all		430
#the GOF value is unreasonably high due to low experimental Rexp factor of the synchortron collected pattern


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

C1	C2	1.44150(10)		1.555	N
C3 	C4  1.44150(10)		1.555	N



loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_publ_flag

C1	C2	C3	120		N
C2	C3	C4	120		N

#END
 

