#===============================================================================
data_global
#===============================================================================

_audit_creation_date              'January 23, 2015'
_audit_creation_method            'manual editing of .cif file'
_audit_update_record
;
;
#===============================================================================

# SUBMISSION DETAILS

_publ_contact_author_name         'Dr. Arthur Mar'
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
_publ_contact_author_phone        '(780) 492-5592'
_publ_contact_author_fax          '(780) 492-8231'
_publ_contact_author_email        arthur.mar@ualberta.ca

_publ_requested_journal           'Dalton Trans.'
_publ_requested_category          ?
_publ_requested_coeditor_name     ?

_publ_contact_letter
; ?
;
#===============================================================================

# TITLE AND AUTHOR LIST

_publ_section_title
;
Samarium manganese zinc arsenide (5.3/0.6/3.4/8)
;
_publ_section_title_footnote
.

loop_
        _publ_author_name
        _publ_author_footnote
        _publ_author_address
'Lin, Xinsong'
; ?
;
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
'Tabassum, Danisa'
; ?
;
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
'Mar, Arthur'
; ?
;
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
#===============================================================================

# TEXT

_publ_section_abstract
; ?
; 
_publ_section_comment
; ?
; 
_publ_section_exptl_prep
; ?
; 
_publ_section_exptl_refinement
; ?
;
_publ_section_references
; ?
; 
_publ_section_figure_captions
; ?
; 
_publ_section_acknowledgments
; ?
; 

#=============================================================================== 
 
data_Sm6-x(Mn,Zn)4As8
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic    'samarium manganese zinc arsenide (5.3/0.6/3.4/8)'
_chemical_name_common        'samarium manganese zinc arsenide (5.3/0.6/3.4/8)'
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum             'As8 Mn0.57 Sm5.33 Zn3.43' 
_chemical_formula_structural      'Sm5.33 Mn0.57 Zn3.43 As8' 
_chemical_formula_weight          1656.80

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Mn'  'Mn'   0.3368   0.7283
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Zn'  'Zn'   0.2839   1.4301
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'As'  'As'   0.0499   2.0058
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sm'  'Sm'  -0.1638   3.4418
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       trigonal
_space_group_IT_number            166
_space_group_name_H-M_alt         'R -3 m :H'
_space_group_name_Hall            '-R 3 2"'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'y, x, -z'
 'x-y, -y, -z'
 '-x, -x+y, -z'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 'y+2/3, x+1/3, -z+1/3'
 'x-y+2/3, -y+1/3, -z+1/3'
 '-x+2/3, -x+y+1/3, -z+1/3'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 'y+1/3, x+2/3, -z+2/3'
 'x-y+1/3, -y+2/3, -z+2/3'
 '-x+1/3, -x+y+2/3, -z+2/3'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-y, -x, z'
 '-x+y, y, z'
 'x, x-y, z'
 '-x+2/3, -y+1/3, -z+1/3'
 'y+2/3, -x+y+1/3, -z+1/3'
 'x-y+2/3, x+1/3, -z+1/3'
 '-y+2/3, -x+1/3, z+1/3'
 '-x+y+2/3, y+1/3, z+1/3'
 'x+2/3, x-y+1/3, z+1/3'
 '-x+1/3, -y+2/3, -z+2/3'
 'y+1/3, -x+y+2/3, -z+2/3'
 'x-y+1/3, x+2/3, -z+2/3'
 '-y+1/3, -x+2/3, z+2/3'
 '-x+y+1/3, y+2/3, z+2/3'
 'x+1/3, x-y+2/3, z+2/3'
 
_cell_length_a                    4.1691(9)
_cell_length_b                    4.1691(9)
_cell_length_c                    81.965(17)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      1233.8(6)
_cell_formula_units_Z             3
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     2616 
_cell_measurement_theta_min       5.22 
_cell_measurement_theta_max       32.77 
 
_exptl_crystal_description        irregular 
_exptl_crystal_colour             black 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     'not measured'              
_exptl_crystal_density_diffrn     6.690          
_exptl_crystal_F_000              2136
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.058
_exptl_crystal_size_mid           0.037
_exptl_crystal_size_min           0.012
_exptl_absorpt_coefficient_mu     39.972
_shelx_estimated_absorpt_T_min    0.205
_shelx_estimated_absorpt_T_max    0.646
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.2383 
_exptl_absorpt_correction_T_max   0.6750 
_exptl_absorpt_process_details    'Bruker SHELXTL (Sheldrick, 2013)' 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'                       
_diffrn_measurement_device_type   'Bruker PLATFORM/SMART APEX II CCD' 
_diffrn_measurement_method        'ω and φ scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             6025
_diffrn_reflns_av_unetI/netI      0.0199
_diffrn_reflns_av_R_equivalents   0.0391
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_k_min        -6
_diffrn_reflns_limit_k_max        6
_diffrn_reflns_limit_l_min        -124
_diffrn_reflns_limit_l_max        124
_diffrn_reflns_theta_min          1.491
_diffrn_reflns_theta_max          33.266
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.993
_diffrn_measured_fraction_theta_full  0.997
_diffrn_reflns_Laue_measured_fraction_max    0.993
_diffrn_reflns_Laue_measured_fraction_full   0.997
_diffrn_reflns_point_group_measured_fraction_max   0.993
_diffrn_reflns_point_group_measured_fraction_full  0.997
_reflns_number_total              726
_reflns_number_gt                 621
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'Bruker APEX 2 (Bruker, 2008)'
_computing_cell_refinement        'Bruker SAINT 7.68A (Bruker, 2009)' 
_computing_data_reduction         'Bruker SAINT 7.68A'
_computing_structure_solution     'Bruker SHELXTL' 
_computing_structure_refinement   'Bruker SHELXTL'
_computing_molecular_graphics     'ATOMS 5.1 (Dowty, 1999)' 
_computing_publication_material   'Bruker SHELXTL'
 
_refine_special_details
;
 ?
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0146P)²+30.0042P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.000237(19)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          726
_refine_ls_number_parameters      33
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0337
_refine_ls_R_factor_gt            0.0247
_refine_ls_wR_factor_ref          0.0529
_refine_ls_wR_factor_gt           0.0495
_refine_ls_goodness_of_fit_ref    1.110
_refine_ls_restrained_S_all       1.110
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Sm1 Sm 0.0000 0.0000 0.29173(2) 0.00890(11) Uani 1 6 d S T P . .
Sm2 Sm 0.0000 0.0000 0.41670(2) 0.01036(12) Uani 1 6 d S T P . .
Sm3 Sm 0.0000 0.0000 0.5000 0.0212(7) Uani 0.332(4) 12 d S T . . .
Sm4 Sm 0.0000 0.0000 0.0000 0.00878(13) Uani 1 12 d S T P . .
Zn1 Zn 0.0000 0.0000 0.11598(2) 0.0197(3) Uani 1 6 d S T P . .
Zn2 Zn 0.0000 0.0000 0.19445(3) 0.0255(4) Uani 0.710(4) 6 d S T P . .
Mn2 Mn 0.0000 0.0000 0.18086(9) 0.0255(4) Uani 0.290(4) 6 d S T P . .
As1 As 0.0000 0.0000 0.06290(2) 0.00861(17) Uani 1 6 d S T P . .
As2 As 0.0000 0.0000 0.14657(2) 0.0157(2) Uani 1 6 d S T P . .
As3 As 0.0000 0.0000 0.22834(2) 0.01067(19) Uani 1 6 d S T P . .
As4 As 0.0000 0.0000 0.35430(2) 0.00893(17) Uani 1 6 d S T P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
Sm1 As4 2.9420(8) 31 ?
Sm1 As4 2.9419(8) 31_445 ?
Sm1 As4 2.9420(8) 31_545 ?
Sm1 As1 2.9732(7) 25_445 ?
Sm1 As1 2.9732(7) 25 ?
Sm1 As1 2.9732(7) 25_455 ?
Sm2 As1 2.9335(7) 7_445 ?
Sm2 As1 2.9335(8) 7 ?
Sm2 As1 2.9335(7) 7_455 ?
Sm2 As3 2.9889(8) 31 ?
Sm2 As3 2.9889(8) 31_445 ?
Sm2 As3 2.9890(8) 31_545 ?
Sm2 Zn1 3.5976(11) 7 ?
Sm2 Zn1 3.5976(11) 7_445 ?
Sm2 Zn1 3.5976(11) 7_455 ?
Sm3 Mn2 2.674(3) 31_445 ?
Sm3 Mn2 2.674(3) 7 ?
Sm3 Mn2 2.674(3) 31 ?
Sm3 Mn2 2.674(3) 7_445 ?
Sm3 Mn2 2.674(3) 31_545 ?
Sm3 Mn2 2.674(3) 7_455 ?
Sm3 As2 2.9167(8) 31 ?
Sm3 As2 2.9167(8) 7_445 ?
Sm3 As2 2.9167(8) 31_445 ?
Sm3 As2 2.9167(8) 7 ?
Sm3 As2 2.9167(8) 31_545 ?
Sm3 As2 2.9167(8) 7_455 ?
Sm4 As4 2.9575(7) 25_445 ?
Sm4 As4 2.9575(7) 13_554 ?
Sm4 As4 2.9575(7) 25 ?
Sm4 As4 2.9575(7) 13_444 ?
Sm4 As4 2.9575(7) 13_544 ?
Sm4 As4 2.9575(7) 25_455 ?
Zn1 As2 2.5070(18) . ?
Zn1 As3 2.5701(8) 25_445 ?
Zn1 As3 2.5701(8) 25 ?
Zn1 As3 2.5701(8) 25_455 ?
Zn1 Zn2 3.0527(17) 25 ?
Zn1 Zn2 3.0527(17) 25_445 ?
Zn1 Zn2 3.0527(17) 25_455 ?
Zn1 Sm2 3.5976(11) 13_444 ?
Zn1 Sm2 3.5976(11) 13_554 ?
Zn1 Sm2 3.5976(12) 13_544 ?
Zn2 Mn2 1.114(7) . ?
Zn2 As2 2.4880(8) 25_445 ?
Zn2 As2 2.4880(8) 25 ?
Zn2 As2 2.4881(8) 25_455 ?
Zn2 As3 2.778(3) . ?
Zn2 Zn1 3.0525(17) 25 ?
Zn2 Zn1 3.0525(17) 25_445 ?
Zn2 Zn1 3.0525(17) 25_455 ?
Zn2 Sm3 3.3138(16) 13_444 ?
Zn2 Sm3 3.3138(16) 13_554 ?
Zn2 Sm3 3.3138(16) 13_544 ?
Mn2 As2 2.4552(16) 25 ?
Mn2 As2 2.4552(16) 25_445 ?
Mn2 As2 2.4552(16) 25_455 ?
Mn2 Sm3 2.674(3) 13_444 ?
Mn2 Sm3 2.674(3) 13_554 ?
Mn2 Sm3 2.674(3) 13_544 ?
Mn2 As2 2.811(7) . ?
As1 Sm2 2.9335(7) 13_554 ?
As1 Sm2 2.9335(7) 13_444 ?
As1 Sm2 2.9335(7) 13_544 ?
As1 Sm1 2.9730(8) 25_445 ?
As1 Sm1 2.9730(8) 25 ?
As1 Sm1 2.9731(8) 25_455 ?
As2 Mn2 2.4553(16) 25 ?
As2 Mn2 2.4553(16) 25_445 ?
As2 Mn2 2.4553(16) 25_455 ?
As2 Zn2 2.4880(8) 25_445 ?
As2 Zn2 2.4880(8) 25 ?
As2 Zn2 2.4880(8) 25_455 ?
As2 Sm3 2.9168(8) 13_554 ?
As2 Sm3 2.9168(8) 13_444 ?
As2 Sm3 2.9168(8) 13_544 ?
As3 Zn1 2.5701(8) 25_445 ?
As3 Zn1 2.5701(8) 25 ?
As3 Zn1 2.5701(8) 25_455 ?
As3 Sm2 2.9892(8) 31 ?
As3 Sm2 2.9892(8) 31_445 ?
As3 Sm2 2.9893(8) 31_545 ?
As4 Sm1 2.9418(8) 31 ?
As4 Sm1 2.9418(8) 31_445 ?
As4 Sm1 2.9419(8) 31_545 ?
As4 Sm4 2.9576(7) 7_445 ?
As4 Sm4 2.9576(7) 7 ?
As4 Sm4 2.9576(7) 7_455 ?
 
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_3
 _geom_angle_publ_flag
As4 Sm1 As4 90.24(3) 31 31_445 ?
As4 Sm1 As4 90.24(3) 31 31_545 ?
As4 Sm1 As4 90.24(3) 31_445 31_545 ?
As4 Sm1 As1 179.15(3) 31 25_445 ?
As4 Sm1 As1 90.363(18) 31_445 25_445 ?
As4 Sm1 As1 90.363(18) 31_545 25_445 ?
As4 Sm1 As1 90.363(18) 31 25 ?
As4 Sm1 As1 179.15(3) 31_445 25 ?
As4 Sm1 As1 90.363(18) 31_545 25 ?
As1 Sm1 As1 89.03(2) 25_445 25 ?
As4 Sm1 As1 90.363(18) 31 25_455 ?
As4 Sm1 As1 90.363(18) 31_445 25_455 ?
As4 Sm1 As1 179.15(3) 31_545 25_455 ?
As1 Sm1 As1 89.03(3) 25_445 25_455 ?
As1 Sm1 As1 89.03(2) 25 25_455 ?
As1 Sm2 As1 90.57(3) 7_445 7 ?
As1 Sm2 As1 90.57(3) 7_445 7_455 ?
As1 Sm2 As1 90.57(3) 7 7_455 ?
As1 Sm2 As3 178.50(3) 7_445 31 ?
As1 Sm2 As3 90.486(19) 7 31 ?
As1 Sm2 As3 90.486(19) 7_455 31 ?
As1 Sm2 As3 90.486(18) 7_445 31_445 ?
As1 Sm2 As3 178.50(3) 7 31_445 ?
As1 Sm2 As3 90.486(18) 7_455 31_445 ?
As3 Sm2 As3 88.44(3) 31 31_445 ?
As1 Sm2 As3 90.486(19) 7_445 31_545 ?
As1 Sm2 As3 90.486(19) 7 31_545 ?
As1 Sm2 As3 178.50(3) 7_455 31_545 ?
As3 Sm2 As3 88.44(3) 31 31_545 ?
As3 Sm2 As3 88.44(3) 31_445 31_545 ?
As1 Sm2 Zn1 134.372(11) 7_445 7 ?
As1 Sm2 Zn1 82.87(3) 7 7 ?
As1 Sm2 Zn1 134.371(11) 7_455 7 ?
As3 Sm2 Zn1 44.763(11) 31 7 ?
As3 Sm2 Zn1 95.64(3) 31_445 7 ?
As3 Sm2 Zn1 44.764(11) 31_545 7 ?
As1 Sm2 Zn1 82.87(3) 7_445 7_445 ?
As1 Sm2 Zn1 134.372(11) 7 7_445 ?
As1 Sm2 Zn1 134.371(11) 7_455 7_445 ?
As3 Sm2 Zn1 95.64(3) 31 7_445 ?
As3 Sm2 Zn1 44.763(11) 31_445 7_445 ?
As3 Sm2 Zn1 44.764(11) 31_545 7_445 ?
Zn1 Sm2 Zn1 70.82(3) 7 7_445 ?
As1 Sm2 Zn1 134.371(11) 7_445 7_455 ?
As1 Sm2 Zn1 134.371(11) 7 7_455 ?
As1 Sm2 Zn1 82.87(3) 7_455 7_455 ?
As3 Sm2 Zn1 44.764(11) 31 7_455 ?
As3 Sm2 Zn1 44.764(11) 31_445 7_455 ?
As3 Sm2 Zn1 95.64(3) 31_545 7_455 ?
Zn1 Sm2 Zn1 70.82(3) 7 7_455 ?
Zn1 Sm2 Zn1 70.82(3) 7_445 7_455 ?
Mn2 Sm3 Mn2 180.0(3) 31_445 7 ?
Mn2 Sm3 Mn2 102.46(17) 31_445 31 ?
Mn2 Sm3 Mn2 77.54(17) 7 31 ?
Mn2 Sm3 Mn2 77.54(17) 31_445 7_445 ?
Mn2 Sm3 Mn2 102.46(17) 7 7_445 ?
Mn2 Sm3 Mn2 180.0(3) 31 7_445 ?
Mn2 Sm3 Mn2 102.46(17) 31_445 31_545 ?
Mn2 Sm3 Mn2 77.54(17) 7 31_545 ?
Mn2 Sm3 Mn2 102.46(17) 31 31_545 ?
Mn2 Sm3 Mn2 77.54(17) 7_445 31_545 ?
Mn2 Sm3 Mn2 77.54(17) 31_445 7_455 ?
Mn2 Sm3 Mn2 102.46(17) 7 7_455 ?
Mn2 Sm3 Mn2 77.54(17) 31 7_455 ?
Mn2 Sm3 Mn2 102.46(17) 7_445 7_455 ?
Mn2 Sm3 Mn2 180.0(3) 31_545 7_455 ?
Mn2 Sm3 As2 128.12(6) 31_445 31 ?
Mn2 Sm3 As2 51.88(6) 7 31 ?
Mn2 Sm3 As2 60.19(14) 31 31 ?
Mn2 Sm3 As2 119.81(14) 7_445 31 ?
Mn2 Sm3 As2 128.12(6) 31_545 31 ?
Mn2 Sm3 As2 51.88(6) 7_455 31 ?
Mn2 Sm3 As2 51.88(6) 31_445 7_445 ?
Mn2 Sm3 As2 128.12(6) 7 7_445 ?
Mn2 Sm3 As2 119.81(14) 31 7_445 ?
Mn2 Sm3 As2 60.19(14) 7_445 7_445 ?
Mn2 Sm3 As2 51.88(6) 31_545 7_445 ?
Mn2 Sm3 As2 128.12(6) 7_455 7_445 ?
As2 Sm3 As2 180.0 31 7_445 ?
Mn2 Sm3 As2 60.19(14) 31_445 31_445 ?
Mn2 Sm3 As2 119.81(14) 7 31_445 ?
Mn2 Sm3 As2 128.12(6) 31 31_445 ?
Mn2 Sm3 As2 51.88(6) 7_445 31_445 ?
Mn2 Sm3 As2 128.12(6) 31_545 31_445 ?
Mn2 Sm3 As2 51.88(6) 7_455 31_445 ?
As2 Sm3 As2 91.24(3) 31 31_445 ?
As2 Sm3 As2 88.76(3) 7_445 31_445 ?
Mn2 Sm3 As2 119.81(14) 31_445 7 ?
Mn2 Sm3 As2 60.19(14) 7 7 ?
Mn2 Sm3 As2 51.88(6) 31 7 ?
Mn2 Sm3 As2 128.12(6) 7_445 7 ?
Mn2 Sm3 As2 51.88(6) 31_545 7 ?
Mn2 Sm3 As2 128.12(6) 7_455 7 ?
As2 Sm3 As2 88.76(3) 31 7 ?
As2 Sm3 As2 91.24(3) 7_445 7 ?
As2 Sm3 As2 180.00(3) 31_445 7 ?
Mn2 Sm3 As2 128.12(6) 31_445 31_545 ?
Mn2 Sm3 As2 51.88(6) 7 31_545 ?
Mn2 Sm3 As2 128.12(6) 31 31_545 ?
Mn2 Sm3 As2 51.88(6) 7_445 31_545 ?
Mn2 Sm3 As2 60.19(14) 31_545 31_545 ?
Mn2 Sm3 As2 119.81(14) 7_455 31_545 ?
As2 Sm3 As2 91.24(3) 31 31_545 ?
As2 Sm3 As2 88.76(3) 7_445 31_545 ?
As2 Sm3 As2 91.24(3) 31_445 31_545 ?
As2 Sm3 As2 88.76(3) 7 31_545 ?
Mn2 Sm3 As2 51.88(6) 31_445 7_455 ?
Mn2 Sm3 As2 128.12(6) 7 7_455 ?
Mn2 Sm3 As2 51.88(6) 31 7_455 ?
Mn2 Sm3 As2 128.12(6) 7_445 7_455 ?
Mn2 Sm3 As2 119.81(14) 31_545 7_455 ?
Mn2 Sm3 As2 60.19(14) 7_455 7_455 ?
As2 Sm3 As2 88.76(3) 31 7_455 ?
As2 Sm3 As2 91.24(3) 7_445 7_455 ?
As2 Sm3 As2 88.76(3) 31_445 7_455 ?
As2 Sm3 As2 91.24(3) 7 7_455 ?
As2 Sm3 As2 180.00(3) 31_545 7_455 ?
As4 Sm4 As4 180.00(3) 25_445 13_554 ?
As4 Sm4 As4 89.63(2) 25_445 25 ?
As4 Sm4 As4 90.37(2) 13_554 25 ?
As4 Sm4 As4 90.37(2) 25_445 13_444 ?
As4 Sm4 As4 89.63(2) 13_554 13_444 ?
As4 Sm4 As4 180.00(3) 25 13_444 ?
As4 Sm4 As4 90.37(2) 25_445 13_544 ?
As4 Sm4 As4 89.63(2) 13_554 13_544 ?
As4 Sm4 As4 90.37(2) 25 13_544 ?
As4 Sm4 As4 89.63(2) 13_444 13_544 ?
As4 Sm4 As4 89.63(2) 25_445 25_455 ?
As4 Sm4 As4 90.37(2) 13_554 25_455 ?
As4 Sm4 As4 89.63(2) 25 25_455 ?
As4 Sm4 As4 90.37(2) 13_444 25_455 ?
As4 Sm4 As4 180.00(3) 13_544 25_455 ?
As2 Zn1 As3 110.52(3) . 25_445 ?
As2 Zn1 As3 110.52(3) . 25 ?
As3 Zn1 As3 108.40(4) 25_445 25 ?
As2 Zn1 As3 110.52(3) . 25_455 ?
As3 Zn1 As3 108.40(4) 25_445 25_455 ?
As3 Zn1 As3 108.40(4) 25 25_455 ?
As2 Zn1 Zn2 52.05(4) . 25 ?
As3 Zn1 Zn2 125.791(19) 25_445 25 ?
As3 Zn1 Zn2 58.47(4) 25 25 ?
As3 Zn1 Zn2 125.790(19) 25_455 25 ?
As2 Zn1 Zn2 52.05(4) . 25_445 ?
As3 Zn1 Zn2 58.47(4) 25_445 25_445 ?
As3 Zn1 Zn2 125.791(19) 25 25_445 ?
As3 Zn1 Zn2 125.790(19) 25_455 25_445 ?
Zn2 Zn1 Zn2 86.14(6) 25 25_445 ?
As2 Zn1 Zn2 52.05(4) . 25_455 ?
As3 Zn1 Zn2 125.790(19) 25_445 25_455 ?
As3 Zn1 Zn2 125.790(19) 25 25_455 ?
As3 Zn1 Zn2 58.47(4) 25_455 25_455 ?
Zn2 Zn1 Zn2 86.14(6) 25 25_455 ?
Zn2 Zn1 Zn2 86.14(6) 25_445 25_455 ?
As2 Zn1 Sm2 138.005(17) . 13_444 ?
As3 Zn1 Sm2 54.98(2) 25_445 13_444 ?
As3 Zn1 Sm2 111.48(5) 25 13_444 ?
As3 Zn1 Sm2 54.98(2) 25_455 13_444 ?
Zn2 Zn1 Sm2 169.95(5) 25 13_444 ?
Zn2 Zn1 Sm2 101.15(3) 25_445 13_444 ?
Zn2 Zn1 Sm2 101.15(3) 25_455 13_444 ?
As2 Zn1 Sm2 138.005(17) . 13_554 ?
As3 Zn1 Sm2 111.48(5) 25_445 13_554 ?
As3 Zn1 Sm2 54.98(2) 25 13_554 ?
As3 Zn1 Sm2 54.98(2) 25_455 13_554 ?
Zn2 Zn1 Sm2 101.15(3) 25 13_554 ?
Zn2 Zn1 Sm2 169.95(5) 25_445 13_554 ?
Zn2 Zn1 Sm2 101.15(3) 25_455 13_554 ?
Sm2 Zn1 Sm2 70.82(3) 13_444 13_554 ?
As2 Zn1 Sm2 138.005(17) . 13_544 ?
As3 Zn1 Sm2 54.98(2) 25_445 13_544 ?
As3 Zn1 Sm2 54.98(2) 25 13_544 ?
As3 Zn1 Sm2 111.48(5) 25_455 13_544 ?
Zn2 Zn1 Sm2 101.15(3) 25 13_544 ?
Zn2 Zn1 Sm2 101.15(3) 25_445 13_544 ?
Zn2 Zn1 Sm2 169.95(5) 25_455 13_544 ?
Sm2 Zn1 Sm2 70.82(3) 13_444 13_544 ?
Sm2 Zn1 Sm2 70.82(3) 13_554 13_544 ?
Mn2 Zn2 As2 75.34(6) . 25_445 ?
Mn2 Zn2 As2 75.34(6) . 25 ?
As2 Zn2 As2 113.82(5) 25_445 25 ?
Mn2 Zn2 As2 75.34(6) . 25_455 ?
As2 Zn2 As2 113.82(5) 25_445 25_455 ?
As2 Zn2 As2 113.82(5) 25 25_455 ?
Mn2 Zn2 As3 180.0 . . ?
As2 Zn2 As3 104.66(6) 25_445 . ?
As2 Zn2 As3 104.66(6) 25 . ?
As2 Zn2 As3 104.66(6) 25_455 . ?
Mn2 Zn2 Zn1 127.95(4) . 25 ?
As2 Zn2 Zn1 122.49(4) 25_445 25 ?
As2 Zn2 Zn1 52.61(4) 25 25 ?
As2 Zn2 Zn1 122.49(4) 25_455 25 ?
As3 Zn2 Zn1 52.05(4) . 25 ?
Mn2 Zn2 Zn1 127.95(4) . 25_445 ?
As2 Zn2 Zn1 52.61(4) 25_445 25_445 ?
As2 Zn2 Zn1 122.49(4) 25 25_445 ?
As2 Zn2 Zn1 122.49(4) 25_455 25_445 ?
As3 Zn2 Zn1 52.05(4) . 25_445 ?
Zn1 Zn2 Zn1 86.14(6) 25 25_445 ?
Mn2 Zn2 Zn1 127.95(4) . 25_455 ?
As2 Zn2 Zn1 122.49(4) 25_445 25_455 ?
As2 Zn2 Zn1 122.49(4) 25 25_455 ?
As2 Zn2 Zn1 52.61(4) 25_455 25_455 ?
As3 Zn2 Zn1 52.05(4) . 25_455 ?
Zn1 Zn2 Zn1 86.14(6) 25 25_455 ?
Zn1 Zn2 Zn1 86.14(6) 25_445 25_455 ?
Mn2 Zn2 Sm3 46.58(3) . 13_444 ?
As2 Zn2 Sm3 58.31(3) 25_445 13_444 ?
As2 Zn2 Sm3 121.92(8) 25 13_444 ?
As2 Zn2 Sm3 58.31(3) 25_455 13_444 ?
As3 Zn2 Sm3 133.42(3) . 13_444 ?
Zn1 Zn2 Sm3 174.53(6) 25 13_444 ?
Zn1 Zn2 Sm3 97.83(2) 25_445 13_444 ?
Zn1 Zn2 Sm3 97.83(2) 25_455 13_444 ?
Mn2 Zn2 Sm3 46.58(3) . 13_554 ?
As2 Zn2 Sm3 121.92(8) 25_445 13_554 ?
As2 Zn2 Sm3 58.31(3) 25 13_554 ?
As2 Zn2 Sm3 58.31(3) 25_455 13_554 ?
As3 Zn2 Sm3 133.42(3) . 13_554 ?
Zn1 Zn2 Sm3 97.83(2) 25 13_554 ?
Zn1 Zn2 Sm3 174.53(6) 25_445 13_554 ?
Zn1 Zn2 Sm3 97.83(2) 25_455 13_554 ?
Sm3 Zn2 Sm3 77.96(4) 13_444 13_554 ?
Mn2 Zn2 Sm3 46.58(3) . 13_544 ?
As2 Zn2 Sm3 58.31(3) 25_445 13_544 ?
As2 Zn2 Sm3 58.31(3) 25 13_544 ?
As2 Zn2 Sm3 121.92(8) 25_455 13_544 ?
As3 Zn2 Sm3 133.42(3) . 13_544 ?
Zn1 Zn2 Sm3 97.83(2) 25 13_544 ?
Zn1 Zn2 Sm3 97.83(2) 25_445 13_544 ?
Zn1 Zn2 Sm3 174.53(6) 25_455 13_544 ?
Sm3 Zn2 Sm3 77.96(4) 13_444 13_544 ?
Sm3 Zn2 Sm3 77.96(4) 13_554 13_544 ?
Zn2 Mn2 As2 78.63(17) . 25 ?
Zn2 Mn2 As2 78.63(17) . 25_445 ?
As2 Mn2 As2 116.21(11) 25 25_445 ?
Zn2 Mn2 As2 78.63(17) . 25_455 ?
As2 Mn2 As2 116.21(11) 25 25_455 ?
As2 Mn2 As2 116.21(11) 25_445 25_455 ?
Zn2 Mn2 Sm3 115.80(14) . 13_444 ?
As2 Mn2 Sm3 165.6(3) 25 13_444 ?
As2 Mn2 Sm3 69.18(4) 25_445 13_444 ?
As2 Mn2 Sm3 69.18(4) 25_455 13_444 ?
Zn2 Mn2 Sm3 115.80(14) . 13_554 ?
As2 Mn2 Sm3 69.18(4) 25 13_554 ?
As2 Mn2 Sm3 165.6(3) 25_445 13_554 ?
As2 Mn2 Sm3 69.18(4) 25_455 13_554 ?
Sm3 Mn2 Sm3 102.47(17) 13_444 13_554 ?
Zn2 Mn2 Sm3 115.80(14) . 13_544 ?
As2 Mn2 Sm3 69.18(4) 25 13_544 ?
As2 Mn2 Sm3 69.18(4) 25_445 13_544 ?
As2 Mn2 Sm3 165.6(3) 25_455 13_544 ?
Sm3 Mn2 Sm3 102.46(17) 13_444 13_544 ?
Sm3 Mn2 Sm3 102.46(17) 13_554 13_544 ?
Zn2 Mn2 As2 180.0 . . ?
As2 Mn2 As2 101.37(17) 25 . ?
As2 Mn2 As2 101.37(17) 25_445 . ?
As2 Mn2 As2 101.37(17) 25_455 . ?
Sm3 Mn2 As2 64.20(14) 13_444 . ?
Sm3 Mn2 As2 64.20(14) 13_554 . ?
Sm3 Mn2 As2 64.20(14) 13_544 . ?
Sm2 As1 Sm2 90.57(3) 13_554 13_444 ?
Sm2 As1 Sm2 90.57(3) 13_554 13_544 ?
Sm2 As1 Sm2 90.57(3) 13_444 13_544 ?
Sm2 As1 Sm1 178.92(3) 13_554 25_445 ?
Sm2 As1 Sm1 90.191(14) 13_444 25_445 ?
Sm2 As1 Sm1 90.192(14) 13_544 25_445 ?
Sm2 As1 Sm1 90.191(14) 13_554 25 ?
Sm2 As1 Sm1 178.92(3) 13_444 25 ?
Sm2 As1 Sm1 90.192(14) 13_544 25 ?
Sm1 As1 Sm1 89.04(3) 25_445 25 ?
Sm2 As1 Sm1 90.192(14) 13_554 25_455 ?
Sm2 As1 Sm1 90.192(14) 13_444 25_455 ?
Sm2 As1 Sm1 178.92(3) 13_544 25_455 ?
Sm1 As1 Sm1 89.04(3) 25_445 25_455 ?
Sm1 As1 Sm1 89.04(3) 25 25_455 ?
Mn2 As2 Mn2 116.21(11) 25 25_445 ?
Mn2 As2 Mn2 116.21(11) 25 25_455 ?
Mn2 As2 Mn2 116.21(11) 25_445 25_455 ?
Mn2 As2 Zn2 121.61(3) 25 25_445 ?
Mn2 As2 Zn2 26.03(17) 25_445 25_445 ?
Mn2 As2 Zn2 121.61(3) 25_455 25_445 ?
Mn2 As2 Zn2 26.03(17) 25 25 ?
Mn2 As2 Zn2 121.61(3) 25_445 25 ?
Mn2 As2 Zn2 121.61(3) 25_455 25 ?
Zn2 As2 Zn2 113.83(4) 25_445 25 ?
Mn2 As2 Zn2 121.61(3) 25 25_455 ?
Mn2 As2 Zn2 121.61(3) 25_445 25_455 ?
Mn2 As2 Zn2 26.03(17) 25_455 25_455 ?
Zn2 As2 Zn2 113.83(4) 25_445 25_455 ?
Zn2 As2 Zn2 113.83(4) 25 25_455 ?
Mn2 As2 Zn1 101.38(17) 25 . ?
Mn2 As2 Zn1 101.38(17) 25_445 . ?
Mn2 As2 Zn1 101.38(17) 25_455 . ?
Zn2 As2 Zn1 75.34(6) 25_445 . ?
Zn2 As2 Zn1 75.34(6) 25 . ?
Zn2 As2 Zn1 75.34(6) 25_455 . ?
Mn2 As2 Mn2 78.62(17) 25 . ?
Mn2 As2 Mn2 78.62(17) 25_445 . ?
Mn2 As2 Mn2 78.62(17) 25_455 . ?
Zn2 As2 Mn2 104.66(6) 25_445 . ?
Zn2 As2 Mn2 104.66(6) 25 . ?
Zn2 As2 Mn2 104.66(6) 25_455 . ?
Zn1 As2 Mn2 180.0 . . ?
Mn2 As2 Sm3 58.94(9) 25 13_554 ?
Mn2 As2 Sm3 134.24(17) 25_445 13_554 ?
Mn2 As2 Sm3 58.94(9) 25_455 13_554 ?
Zn2 As2 Sm3 160.27(7) 25_445 13_554 ?
Zn2 As2 Sm3 75.15(4) 25 13_554 ?
Zn2 As2 Sm3 75.15(4) 25_455 13_554 ?
Zn1 As2 Sm3 124.389(19) . 13_554 ?
Mn2 As2 Sm3 55.611(19) . 13_554 ?
Mn2 As2 Sm3 134.24(17) 25 13_444 ?
Mn2 As2 Sm3 58.94(9) 25_445 13_444 ?
Mn2 As2 Sm3 58.94(9) 25_455 13_444 ?
Zn2 As2 Sm3 75.15(4) 25_445 13_444 ?
Zn2 As2 Sm3 160.27(7) 25 13_444 ?
Zn2 As2 Sm3 75.15(4) 25_455 13_444 ?
Zn1 As2 Sm3 124.389(19) . 13_444 ?
Mn2 As2 Sm3 55.611(19) . 13_444 ?
Sm3 As2 Sm3 91.23(3) 13_554 13_444 ?
Mn2 As2 Sm3 58.94(9) 25 13_544 ?
Mn2 As2 Sm3 58.94(9) 25_445 13_544 ?
Mn2 As2 Sm3 134.24(17) 25_455 13_544 ?
Zn2 As2 Sm3 75.15(4) 25_445 13_544 ?
Zn2 As2 Sm3 75.15(4) 25 13_544 ?
Zn2 As2 Sm3 160.27(7) 25_455 13_544 ?
Zn1 As2 Sm3 124.388(19) . 13_544 ?
Mn2 As2 Sm3 55.612(19) . 13_544 ?
Sm3 As2 Sm3 91.23(3) 13_554 13_544 ?
Sm3 As2 Sm3 91.23(3) 13_444 13_544 ?
Zn1 As3 Zn1 108.40(4) 25_445 25 ?
Zn1 As3 Zn1 108.40(4) 25_445 25_455 ?
Zn1 As3 Zn1 108.40(4) 25 25_455 ?
Zn1 As3 Zn2 69.48(3) 25_445 . ?
Zn1 As3 Zn2 69.48(3) 25 . ?
Zn1 As3 Zn2 69.48(3) 25_455 . ?
Zn1 As3 Sm2 164.15(4) 25_445 31 ?
Zn1 As3 Sm2 80.26(2) 25 31 ?
Zn1 As3 Sm2 80.26(2) 25_455 31 ?
Zn2 As3 Sm2 126.368(18) . 31 ?
Zn1 As3 Sm2 80.26(2) 25_445 31_445 ?
Zn1 As3 Sm2 164.15(4) 25 31_445 ?
Zn1 As3 Sm2 80.26(2) 25_455 31_445 ?
Zn2 As3 Sm2 126.368(18) . 31_445 ?
Sm2 As3 Sm2 88.43(3) 31 31_445 ?
Zn1 As3 Sm2 80.26(2) 25_445 31_545 ?
Zn1 As3 Sm2 80.26(2) 25 31_545 ?
Zn1 As3 Sm2 164.15(4) 25_455 31_545 ?
Zn2 As3 Sm2 126.367(18) . 31_545 ?
Sm2 As3 Sm2 88.43(3) 31 31_545 ?
Sm2 As3 Sm2 88.43(3) 31_445 31_545 ?
Sm1 As4 Sm1 90.24(3) 31 31_445 ?
Sm1 As4 Sm1 90.24(3) 31 31_545 ?
Sm1 As4 Sm1 90.24(3) 31_445 31_545 ?
Sm1 As4 Sm4 179.57(3) 31 7_445 ?
Sm1 As4 Sm4 90.065(12) 31_445 7_445 ?
Sm1 As4 Sm4 90.066(12) 31_545 7_445 ?
Sm1 As4 Sm4 90.065(12) 31 7 ?
Sm1 As4 Sm4 179.57(3) 31_445 7 ?
Sm1 As4 Sm4 90.066(12) 31_545 7 ?
Sm4 As4 Sm4 89.63(2) 7_445 7 ?
Sm1 As4 Sm4 90.066(12) 31 7_455 ?
Sm1 As4 Sm4 90.066(12) 31_445 7_455 ?
Sm1 As4 Sm4 179.57(3) 31_545 7_455 ?
Sm4 As4 Sm4 89.63(2) 7_445 7_455 ?
Sm4 As4 Sm4 89.63(2) 7 7_455 ?
 
_refine_diff_density_max    2.330
_refine_diff_density_min   -3.338
_refine_diff_density_rms    0.317

_shelxl_version_number 2013-4



