data_1propylmercaptan_ZnMOF74

_chemical_name_common				1propylmercaptan_ZnMOF74

_symmetry_space_group_name_H-M		'R -3'
_symmetry_Int_Tables_number			2
_space_group_name_Hall				'-R 3'
_symmetry_cell_setting				rhombohedral
_diffrn_radiation_probe				x-ray
_diffrn_radiation_wavelength		0.7093
_pd_proc_2theta_range_min			2
_pd_proc_2theta_range_max			30
_diffrn_ambient_temperature			298
_diffrn_radiation_type				'Mo K\a'
_diffrn_measurement_device_type		'Stoe Stadi-P powder diffractometer'
_exptl_crystal_description			'powder'
_cell_measurement_temperature		298

_cell_length_a 25.9208(11)
_cell_length_b 25.9208(11)
_cell_length_c 6.8681(7)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 3937.0(2)


loop_
	_symmetry_equiv_pos_as_xyz
	 'x, y, z '
	 '-x+y, -x, z '
	 '-y, x-y, z '
	 'y, -x+y, -z '
	 'x-y, x, -z '
	 '-x, -y, -z '
	 'x-1/3, y+1/3, z+1/3 '
	 '-x+y-1/3, -x+1/3, z+1/3 '
	 '-y-1/3, x-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 '
	 'x+1/3, y-1/3, z-1/3 '
	 '-x+y+1/3, -x-1/3, z-1/3 '
	 '-y+1/3, x-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 '

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
Zn1 Zn  18 0.2995(2) 0.2800(3) 0.8130(10) 1 2.75(19)
O1 O  18 0.35539 0.27432 0.00555 1 0.5(7)
O2 O  18 0.32667 0.29609 0.36146 1 1.6(9)
O3 O  18 0.30139 0.22931 0.59828 1 5.0(11)
C11 C  18 0.34393 0.22229 0.0892 1 1.4(14)
C21 C  18 0.32703 0.20707 0.288 1 4.3(15)
C31 C  18 0.31701 0.15226 0.3595 1 0.5(13)
H31 H  18 0.3058 0.1427 0.4927 1 5(11)
C4 C  18 0.3178 0.24625 0.4254 1 3.8(16)
C1 C  18 0.8964(18) 0.021(4) 1.179(7) 0.949(14) 20(4)
C2 C  18 0.8342(19) 0.005(5) 1.179(8) 0.949(14) 0.6(14)
C3 C  18 0.932(3) 0.078(5) 1.271(15) 0.949(14) 13(3)
S1 S  18 0.8104(18) 0.011(5) 0.915(10) 0.949(14) 5.2(7)




_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        	0.0456
_pd_proc_ls_prof_wR_factor			0.0614
_pd_proc_ls_prof_wR_expected		0.0059

