data_MeOH_ZnMOF74

_chemical_name_common				MeOH_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 26.2100(6)
_cell_length_b 26.2100(6)
_cell_length_c 6.6177(3)
_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
Zn1f Zn  18 0.29372(15) 0.27722(15) 0.8278(6) 1 0.50(8)
O1f O  18 0.35539 0.27432 0.00555 1 0.5(4)
O2f O  18 0.32667 0.29609 0.36146 1 2.5(6)
O3f O  18 0.30139 0.22931 0.59828 1 0.5(5)
C1f C  18 0.34393 0.22229 0.0892 1 3.5(10)
C2f C  18 0.32703 0.20707 0.288 1 0.5(8)
C3f C  18 0.31701 0.15226 0.3595 1 0.5(8)
H3f H  18 0.3058 0.1427 0.4927 1 50(30)
C4f C  18 0.3178 0.24625 0.4254 1 0.5(7)
C1b C  18 0.0242(13) 0.8600(11) 0.448(4) 0.958(16) 2.0(10)
O2b O  18 0.039(7) 0.818(4) 0.37(3) 0.958(16) 2.0(6)
C1c C  18 0.9515(10) 0.8004(10) 0.946(4) 1.02(2) 2.0(10)
O2c O  18 1.0(5) 0.8(6) 1.0(13) 1.02(2) 0.5(6)




_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        	0.0548
_pd_proc_ls_prof_wR_factor			0.0769
_pd_proc_ls_prof_wR_expected		0.00576

