#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:18:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179240 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/60/4316011.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4316011
loop_
_publ_author_name
'Hua-Jun Zhao'
'Long-Hua Li'
'Li-Ming Wu'
'Ling Chen'
_publ_section_title
;
 Syntheses, Crystal and Electronic Structures, and Physical Properties of
 Quaternary Semiconductors: Ln2Mn3Sb4S12 (Ln = Pr, Nd, Sm, Gd)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5811
_journal_page_last               5817
_journal_paper_doi               10.1021/ic9025206
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Mn3 S12 Sb4 Sm2'
_chemical_formula_weight         1337.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.628(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.878(4)
_cell_length_b                   3.9026(7)
_cell_length_c                   14.875(3)
_cell_measurement_reflns_used    1200
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      1.8
_cell_volume                     926.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2602
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    15.274
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1190
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.047
_refine_diff_density_min         -2.076
_refine_diff_density_rms         0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0293P)²+135.7986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                864
_reflns_number_total             1015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9025206_si_001_4.cif
_cod_data_source_block           Sm2Mn3Sb4S12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316011
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.23997(7) 0.0000 0.13328(9) 0.0154(3) Uani 1 2 d S . .
Sb1 Sb 0.10565(9) 0.0000 0.55095(12) 0.0248(4) Uani 1 2 d S . .
Sb2 Sb 0.46275(10) 0.0000 0.18933(14) 0.0260(4) Uani 1 2 d S . .
Mn1 Mn 0.19869(19) 0.0000 0.3779(2) 0.0143(7) Uani 1 2 d S . .
Mn2 Mn 0.0000 0.0000 0.0000 0.0248(11) Uani 1 4 d S . .
S1 S 0.0561(3) 0.0000 0.1966(4) 0.0132(10) Uani 1 2 d S . .
S2 S 0.6041(3) 0.0000 0.0246(4) 0.0118(9) Uani 1 2 d S . .
S3 S 0.8298(3) 0.0000 0.1054(4) 0.0120(10) Uani 1 2 d S . .
S4 S 0.4107(3) 0.0000 0.3460(4) 0.0136(10) Uani 1 2 d S . .
S5 S 0.2549(3) 0.0000 0.7081(4) 0.0133(10) Uani 1 2 d S . .
S6 S 0.3480(3) 0.0000 0.5503(4) 0.0168(11) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'
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
S3 Sm1 S3 86.86(14) 3_455 3_445 ?
S3 Sm1 S2 146.56(14) 3_455 3_445 ?
S3 Sm1 S2 85.10(11) 3_445 3_445 ?
S3 Sm1 S2 85.10(11) 3_455 3_455 ?
S3 Sm1 S2 146.56(14) 3_445 3_455 ?
S2 Sm1 S2 83.98(13) 3_445 3_455 ?
S3 Sm1 S3 73.04(13) 3_455 5_655 ?
S3 Sm1 S3 73.04(13) 3_445 5_655 ?
S2 Sm1 S3 73.56(12) 3_445 5_655 ?
S2 Sm1 S3 73.56(12) 3_455 5_655 ?
S3 Sm1 S4 74.67(12) 3_455 . ?
S3 Sm1 S4 74.67(12) 3_445 . ?
S2 Sm1 S4 133.33(8) 3_445 . ?
S2 Sm1 S4 133.33(8) 3_455 . ?
S3 Sm1 S4 134.96(14) 5_655 . ?
S3 Sm1 S5 86.52(10) 3_455 7_556 ?
S3 Sm1 S5 145.96(14) 3_445 7_556 ?
S2 Sm1 S5 117.01(13) 3_445 7_556 ?
S2 Sm1 S5 65.71(12) 3_455 7_556 ?
S3 Sm1 S5 135.69(8) 5_655 7_556 ?
S4 Sm1 S5 71.38(11) . 7_556 ?
S3 Sm1 S5 145.96(14) 3_455 7_546 ?
S3 Sm1 S5 86.52(10) 3_445 7_546 ?
S2 Sm1 S5 65.71(12) 3_445 7_546 ?
S2 Sm1 S5 117.01(13) 3_455 7_546 ?
S3 Sm1 S5 135.69(8) 5_655 7_546 ?
S4 Sm1 S5 71.38(11) . 7_546 ?
S5 Sm1 S5 80.62(12) 7_556 7_546 ?
S3 Sm1 Sm1 133.43(7) 3_455 1_545 ?
S3 Sm1 Sm1 46.57(7) 3_445 1_545 ?
S2 Sm1 Sm1 48.01(6) 3_445 1_545 ?
S2 Sm1 Sm1 131.99(6) 3_455 1_545 ?
S3 Sm1 Sm1 90.0 5_655 1_545 ?
S4 Sm1 Sm1 90.0 . 1_545 ?
S5 Sm1 Sm1 130.31(6) 7_556 1_545 ?
S5 Sm1 Sm1 49.69(6) 7_546 1_545 ?
S3 Sm1 Sm1 46.57(7) 3_455 1_565 ?
S3 Sm1 Sm1 133.43(7) 3_445 1_565 ?
S2 Sm1 Sm1 131.99(6) 3_445 1_565 ?
S2 Sm1 Sm1 48.01(6) 3_455 1_565 ?
S3 Sm1 Sm1 90.0 5_655 1_565 ?
S4 Sm1 Sm1 90.0 . 1_565 ?
S5 Sm1 Sm1 49.69(6) 7_556 1_565 ?
S5 Sm1 Sm1 130.31(6) 7_546 1_565 ?
Sm1 Sm1 Sm1 180.00(4) 1_545 1_565 ?
S5 Sb1 S4 86.79(14) . 7_556 ?
S5 Sb1 S4 86.79(14) . 7_546 ?
S4 Sb1 S4 96.36(16) 7_556 7_546 ?
S5 Sb1 S6 85.25(14) . 7_546 ?
S4 Sb1 S6 169.83(15) 7_556 7_546 ?
S4 Sb1 S6 89.51(10) 7_546 7_546 ?
S5 Sb1 S6 85.25(14) . 7_556 ?
S4 Sb1 S6 89.51(10) 7_556 7_556 ?
S4 Sb1 S6 169.83(15) 7_546 7_556 ?
S6 Sb1 S6 83.53(14) 7_546 7_556 ?
S2 Sb2 S1 83.38(13) 5_655 3 ?
S2 Sb2 S1 83.38(13) 5_655 3_545 ?
S1 Sb2 S1 94.82(16) 3 3_545 ?
S2 Sb2 S3 78.77(13) 5_655 3_445 ?
S1 Sb2 S3 161.60(15) 3 3_445 ?
S1 Sb2 S3 87.60(11) 3_545 3_445 ?
S2 Sb2 S3 78.77(13) 5_655 3_455 ?
S1 Sb2 S3 87.60(11) 3 3_455 ?
S1 Sb2 S3 161.60(15) 3_545 3_455 ?
S3 Sb2 S3 84.58(14) 3_445 3_455 ?
S1 Mn1 S6 174.6(2) . . ?
S1 Mn1 S6 89.45(16) . 7_556 ?
S6 Mn1 S6 94.19(16) . 7_556 ?
S1 Mn1 S6 89.45(16) . 7_546 ?
S6 Mn1 S6 94.19(16) . 7_546 ?
S6 Mn1 S6 95.10(19) 7_556 7_546 ?
S1 Mn1 S5 88.71(15) . 7_546 ?
S6 Mn1 S5 87.45(15) . 7_546 ?
S6 Mn1 S5 176.60(16) 7_556 7_546 ?
S6 Mn1 S5 87.74(11) 7_546 7_546 ?
S1 Mn1 S5 88.71(15) . 7_556 ?
S6 Mn1 S5 87.45(15) . 7_556 ?
S6 Mn1 S5 87.74(11) 7_556 7_556 ?
S6 Mn1 S5 176.60(16) 7_546 7_556 ?
S5 Mn1 S5 89.36(17) 7_546 7_556 ?
S1 Mn2 S1 180.0(2) . 5 ?
S1 Mn2 S2 85.86(13) . 7_545 ?
S1 Mn2 S2 94.14(13) 5 7_545 ?
S1 Mn2 S2 94.14(13) . 3_455 ?
S1 Mn2 S2 85.86(13) 5 3_455 ?
S2 Mn2 S2 180.0(2) 7_545 3_455 ?
S1 Mn2 S2 85.86(13) . 7 ?
S1 Mn2 S2 94.14(13) 5 7 ?
S2 Mn2 S2 92.33(15) 7_545 7 ?
S2 Mn2 S2 87.67(15) 3_455 7 ?
S1 Mn2 S2 94.14(13) . 3_445 ?
S1 Mn2 S2 85.86(13) 5 3_445 ?
S2 Mn2 S2 87.67(15) 7_545 3_445 ?
S2 Mn2 S2 92.33(15) 3_455 3_445 ?
S2 Mn2 S2 180.0(2) 7 3_445 ?
Mn2 S1 Mn1 135.5(2) . . ?
Mn2 S1 Sb2 98.23(14) . 3_445 ?
Mn1 S1 Sb2 111.21(14) . 3_445 ?
Mn2 S1 Sb2 98.23(14) . 3_455 ?
Mn1 S1 Sb2 111.21(14) . 3_455 ?
Sb2 S1 Sb2 94.82(16) 3_445 3_455 ?
Sb2 S2 Mn2 92.47(13) 5_655 3_545 ?
Sb2 S2 Mn2 92.47(13) 5_655 3 ?
Mn2 S2 Mn2 92.33(15) 3_545 3 ?
Sb2 S2 Sm1 107.71(14) 5_655 3 ?
Mn2 S2 Sm1 159.75(19) 3_545 3 ?
Mn2 S2 Sm1 88.46(4) 3 3 ?
Sb2 S2 Sm1 107.71(14) 5_655 3_545 ?
Mn2 S2 Sm1 88.46(4) 3_545 3_545 ?
Mn2 S2 Sm1 159.75(19) 3 3_545 ?
Sm1 S2 Sm1 83.98(13) 3 3_545 ?
Sm1 S3 Sm1 86.86(14) 3_545 3 ?
Sm1 S3 Sb2 152.96(19) 3_545 3 ?
Sm1 S3 Sb2 88.03(5) 3 3 ?
Sm1 S3 Sb2 88.03(5) 3_545 3_545 ?
Sm1 S3 Sb2 152.96(19) 3 3_545 ?
Sb2 S3 Sb2 84.58(14) 3 3_545 ?
Sm1 S3 Sm1 106.96(13) 3_545 5_655 ?
Sm1 S3 Sm1 106.96(13) 3 5_655 ?
Sb2 S3 Sm1 99.93(13) 3 5_655 ?
Sb2 S3 Sm1 99.93(13) 3_545 5_655 ?
Sb1 S4 Sb1 96.36(16) 7_556 7_546 ?
Sb1 S4 Sm1 99.36(14) 7_556 . ?
Sb1 S4 Sm1 99.36(14) 7_546 . ?
Sb1 S5 Mn1 96.12(14) . 7_546 ?
Sb1 S5 Mn1 96.12(14) . 7_556 ?
Mn1 S5 Mn1 89.36(17) 7_546 7_556 ?
Sb1 S5 Sm1 101.72(14) . 7_556 ?
Mn1 S5 Sm1 161.8(2) 7_546 7_556 ?
Mn1 S5 Sm1 92.30(6) 7_556 7_556 ?
Sb1 S5 Sm1 101.72(14) . 7_546 ?
Mn1 S5 Sm1 92.30(6) 7_546 7_546 ?
Mn1 S5 Sm1 161.8(2) 7_556 7_546 ?
Sm1 S5 Sm1 80.62(12) 7_556 7_546 ?
Mn1 S6 Mn1 85.81(16) . 7_556 ?
Mn1 S6 Mn1 85.81(16) . 7_546 ?
Mn1 S6 Mn1 95.10(19) 7_556 7_546 ?
Mn1 S6 Sb1 90.99(14) . 7_546 ?
Mn1 S6 Sb1 173.25(17) 7_556 7_546 ?
Mn1 S6 Sb1 90.58(6) 7_546 7_546 ?
Mn1 S6 Sb1 90.99(14) . 7_556 ?
Mn1 S6 Sb1 90.58(6) 7_556 7_556 ?
Mn1 S6 Sb1 173.25(17) 7_546 7_556 ?
Sb1 S6 Sb1 83.53(13) 7_546 7_556 ?
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 S3 2.838(4) 3_455 ?
Sm1 S3 2.838(4) 3_445 ?
Sm1 S2 2.917(4) 3_445 ?
Sm1 S2 2.917(4) 3_455 ?
Sm1 S3 2.941(5) 5_655 ?
Sm1 S4 2.953(5) . ?
Sm1 S5 3.016(4) 7_556 ?
Sm1 S5 3.016(4) 7_546 ?
Sm1 Sm1 3.9026(7) 1_545 ?
Sm1 Sm1 3.9026(7) 1_565 ?
Sb1 S5 2.448(5) . ?
Sb1 S4 2.618(3) 7_556 ?
Sb1 S4 2.618(3) 7_546 ?
Sb1 S6 2.930(4) 7_546 ?
Sb1 S6 2.930(4) 7_556 ?
Sb2 S2 2.617(5) 5_655 ?
Sb2 S1 2.650(4) 3 ?
Sb2 S1 2.650(4) 3_545 ?
Sb2 S3 2.900(4) 3_445 ?
Sb2 S3 2.900(4) 3_455 ?
Mn1 S1 2.486(6) . ?
Mn1 S6 2.511(6) . ?
Mn1 S6 2.644(4) 7_556 ?
Mn1 S6 2.644(4) 7_546 ?
Mn1 S5 2.775(4) 7_546 ?
Mn1 S5 2.775(4) 7_556 ?
Mn2 S1 2.430(5) . ?
Mn2 S1 2.430(5) 5 ?
Mn2 S2 2.705(3) 7_545 ?
Mn2 S2 2.705(3) 3_455 ?
Mn2 S2 2.705(3) 7 ?
Mn2 S2 2.705(3) 3_445 ?
S1 Sb2 2.650(4) 3_445 ?
S1 Sb2 2.650(4) 3_455 ?
S2 Sb2 2.617(5) 5_655 ?
S2 Mn2 2.705(3) 3_545 ?
S2 Mn2 2.705(3) 3 ?
S2 Sm1 2.917(4) 3 ?
S2 Sm1 2.917(4) 3_545 ?
S3 Sm1 2.838(4) 3_545 ?
S3 Sm1 2.838(4) 3 ?
S3 Sb2 2.900(4) 3 ?
S3 Sb2 2.900(4) 3_545 ?
S3 Sm1 2.941(5) 5_655 ?
S4 Sb1 2.618(3) 7_556 ?
S4 Sb1 2.618(3) 7_546 ?
S5 Mn1 2.775(4) 7_546 ?
S5 Mn1 2.775(4) 7_556 ?
S5 Sm1 3.016(4) 7_556 ?
S5 Sm1 3.016(4) 7_546 ?
S6 Mn1 2.644(4) 7_556 ?
S6 Mn1 2.644(4) 7_546 ?
S6 Sb1 2.930(4) 7_546 ?
S6 Sb1 2.930(4) 7_556 ?
