data_Mn2dsbdc
_chemical_name_systematic
;
??????????????????????????????????????
;
_audit_creation_method		? 
_chemical_name_common		'Mn2dsbdc'
_chemical_melting_point     ?
_chemical_formula_moiety	'C8 H Mn2 O4 S2'
_chemical_formula_sum		'C8 H Mn2 O4 S2'
_chemical_formula_weight         335.0895
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 c'
_symmetry_space_group_name_Hall 'R -3 c'
_symmetry_Int_Tables_number      167

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 -x,-x+y,1/2-z
2 -x,-y,-z
3 1/3-x,2/3-x+y,1/6-z
4 1/3-x,2/3-y,2/3-z
5 2/3-x,1/3-x+y,5/6-z
6 2/3-x,1/3-y,1/3-z
7 -x+y,-x,z
8 -x+y,y,1/2+z
9 1/3-x+y,2/3-x,2/3+z
10 1/3-x+y,2/3+y,1/6+z
11 2/3-x+y,1/3-x,1/3+z
12 2/3-x+y,1/3+y,5/6+z
13 -y,-x,1/2+z
14 -y,x-y,z
15 1/3-y,2/3-x,1/6+z
16 1/3-y,2/3+x-y,2/3+z
17 2/3-y,1/3-x,5/6+z
18 2/3-y,1/3+x-y,1/3+z
19 y,-x+y,-z
20 y,x,1/2-z
21 1/3+y,2/3-x+y,2/3-z
22 1/3+y,2/3+x,1/6-z
23 2/3+y,1/3-x+y,1/3-z
24 2/3+y,1/3+x,5/6-z
25 x-y,-y,1/2-z
26 x-y,x,-z
27 1/3+x-y,2/3-y,1/6-z
28 1/3+x-y,2/3+x,2/3-z
29 2/3+x-y,1/3-y,5/6-z
30 2/3+x-y,1/3+x,1/3-z
31 x,y,z
32 x,x-y,1/2+z
33 1/3+x,2/3+y,2/3+z
34 1/3+x,2/3+x-y,1/6+z
35 2/3+x,1/3+y,1/3+z
36 2/3+x,1/3+x-y,5/6+z

_cell_length_a                   27.30(1)
_cell_length_b                   27.30(1)
_cell_length_c                   15.123(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9758(1)

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


Mn1  Mn  18  0.3231(20) 0.33334    0.08334    1 0.015(30)   Uiso
Mn2  Mn  18  0.397333   0.398(9)   0.25000    1 0.018(30)   Uiso
S1   S   36  0.2801(42) 0.2270(35) 0.0500(42) 1 0.025(50)   Uiso
O1   O   36  0.3799(54) 0.3193(64) 0.1943(81) 1 0.020(50)   Uiso
O2   O   36  0.3360(61) 0.2661(62) 0.3160(89) 1 0.020(50)   Uiso
C1   C   36  0.3382(44) 0.2180(62) 0.1929(63) 1 0.025(50)   Uiso
C2   C   36  0.3151(32) 0.1960(31) 0.1084(90) 1 0.025(50)   Uiso
C3   C   36  0.3543(32) 0.1878(32) 0.2440(81) 1 0.025(50)   Uiso
C4   C   36  0.3480(40) 0.2719(79) 0.2340(72) 1 0.025(50)   Uiso
H1   H   36  0.372844 0.207105 0.306986 1 0.035   Uiso


_cell_formula_units_Z 1
_exptl_crystal_density_diffrn  ?????????????
_exptl_crystal_description     'powder'
_exptl_crystal_colour           ??????????
_exptl_crystal_density_method   'not measured'
_exptl_absorpt_correction_type  none
_refine_ls_hydrogen_treatment	noref
_refine_ls_number_parameters			54
_diffrn_ambient_temperature       		293
_cell_measurement_temperature 			293
_diffrn_radiation_type     synchrotron 
_diffrn_radiation_wavelength     0.72768
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27
_cell_measurement_reflns_used    343
_diffrn_measurement_device_type   'APS'
_pd_proc_ls_prof_R_factor        		0.0363
_pd_proc_ls_prof_wR_factor          		0.0503
_pd_proc_ls_prof_wR_expected        		0.0156
_refine_ls_R_factor_all				0.0116
_refine_ls_goodness_of_fit_all			3.219

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
  Mn1 O1  2.45(15) . 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_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
 S1 Mn1 S1 167.6(1) 1.555 1.555 1.555 N


#END

