#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:18:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179240 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/60/4316008.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_4316008
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 Pr2 S12 Sb4'
_chemical_formula_weight         1318.36
_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                 126.620(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.928(2)
_cell_length_b                   3.9323(4)
_cell_length_c                   14.9209(16)
_cell_measurement_reflns_used    1200
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      1.8
_cell_volume                     938.45(17)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0308
_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       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2655
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    14.007
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1178
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.513
_refine_diff_density_min         -3.686
_refine_diff_density_rms         0.385
_refine_ls_extinction_coef       0.00209(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0483
_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)+(0.0211P)²+114.1749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                930
_reflns_number_total             1031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9025206_si_001_1.cif
_cod_data_source_block           Pr2Mn3Sb4S12
_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_original_cell_volume        938.47(17)
_cod_database_code               4316008
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
Pr1 Pr 0.23956(6) 0.0000 0.13413(8) 0.0157(3) Uani 1 2 d S . .
Sb1 Sb 0.10573(8) 0.0000 0.54984(10) 0.0297(4) Uani 1 2 d S . .
Sb2 Sb 0.46508(9) 0.0000 0.19084(13) 0.0303(4) Uani 1 2 d S . .
Mn1 Mn 0.19983(16) 0.0000 0.3793(2) 0.0172(6) Uani 1 2 d S . .
Mn2 Mn 0.0000 0.0000 0.0000 0.0232(9) Uani 1 4 d S . .
S1 S 0.0584(3) 0.0000 0.1974(3) 0.0148(9) Uani 1 2 d S . .
S2 S 0.6020(2) 0.0000 0.0228(3) 0.0114(8) Uani 1 2 d S . .
S3 S 0.8315(2) 0.0000 0.1069(3) 0.0119(8) Uani 1 2 d S . .
S4 S 0.4115(3) 0.0000 0.3488(3) 0.0139(8) Uani 1 2 d S . .
S5 S 0.2552(2) 0.0000 0.7061(3) 0.0127(8) Uani 1 2 d S . .
S6 S 0.3477(3) 0.0000 0.5508(4) 0.0169(9) 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'
Pr Pr -0.2180 2.8214 '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 Pr1 S3 86.24(11) 3_455 3_445 ?
S3 Pr1 S2 146.30(11) 3_455 3_445 ?
S3 Pr1 S2 85.48(8) 3_445 3_445 ?
S3 Pr1 S2 85.48(8) 3_455 3_455 ?
S3 Pr1 S2 146.30(11) 3_445 3_455 ?
S2 Pr1 S2 83.56(10) 3_445 3_455 ?
S3 Pr1 S3 73.33(11) 3_455 5_655 ?
S3 Pr1 S3 73.33(11) 3_445 5_655 ?
S2 Pr1 S3 73.00(9) 3_445 5_655 ?
S2 Pr1 S3 73.00(9) 3_455 5_655 ?
S3 Pr1 S4 74.44(10) 3_455 . ?
S3 Pr1 S4 74.44(10) 3_445 . ?
S2 Pr1 S4 133.66(7) 3_445 . ?
S2 Pr1 S4 133.66(7) 3_455 . ?
S3 Pr1 S4 135.30(11) 5_655 . ?
S3 Pr1 S5 86.67(8) 3_455 7_556 ?
S3 Pr1 S5 145.59(11) 3_445 7_556 ?
S2 Pr1 S5 117.23(10) 3_445 7_556 ?
S2 Pr1 S5 66.22(10) 3_455 7_556 ?
S3 Pr1 S5 135.70(6) 5_655 7_556 ?
S4 Pr1 S5 71.22(9) . 7_556 ?
S3 Pr1 S5 145.59(11) 3_455 7_546 ?
S3 Pr1 S5 86.67(8) 3_445 7_546 ?
S2 Pr1 S5 66.22(10) 3_445 7_546 ?
S2 Pr1 S5 117.23(10) 3_455 7_546 ?
S3 Pr1 S5 135.70(6) 5_655 7_546 ?
S4 Pr1 S5 71.22(9) . 7_546 ?
S5 Pr1 S5 80.48(10) 7_556 7_546 ?
S3 Pr1 Pr1 133.12(5) 3_455 1_545 ?
S3 Pr1 Pr1 46.88(5) 3_445 1_545 ?
S2 Pr1 Pr1 48.22(5) 3_445 1_545 ?
S2 Pr1 Pr1 131.78(5) 3_455 1_545 ?
S3 Pr1 Pr1 90.0 5_655 1_545 ?
S4 Pr1 Pr1 90.0 . 1_545 ?
S5 Pr1 Pr1 130.24(5) 7_556 1_545 ?
S5 Pr1 Pr1 49.76(5) 7_546 1_545 ?
S3 Pr1 Pr1 46.88(5) 3_455 1_565 ?
S3 Pr1 Pr1 133.12(5) 3_445 1_565 ?
S2 Pr1 Pr1 131.78(5) 3_445 1_565 ?
S2 Pr1 Pr1 48.22(5) 3_455 1_565 ?
S3 Pr1 Pr1 90.0 5_655 1_565 ?
S4 Pr1 Pr1 90.0 . 1_565 ?
S5 Pr1 Pr1 49.76(5) 7_556 1_565 ?
S5 Pr1 Pr1 130.24(5) 7_546 1_565 ?
Pr1 Pr1 Pr1 180.00(3) 1_545 1_565 ?
S5 Sb1 S4 87.39(11) . 7_556 ?
S5 Sb1 S4 87.39(11) . 7_546 ?
S4 Sb1 S4 97.03(14) 7_556 7_546 ?
S5 Sb1 S6 84.90(11) . 7_546 ?
S4 Sb1 S6 169.98(12) 7_556 7_546 ?
S4 Sb1 S6 89.01(9) 7_546 7_546 ?
S5 Sb1 S6 84.90(11) . 7_556 ?
S4 Sb1 S6 89.01(9) 7_556 7_556 ?
S4 Sb1 S6 169.98(12) 7_546 7_556 ?
S6 Sb1 S6 83.95(11) 7_546 7_556 ?
S2 Sb2 S1 83.28(11) 5_655 3 ?
S2 Sb2 S1 83.28(11) 5_655 3_545 ?
S1 Sb2 S1 94.95(14) 3 3_545 ?
S2 Sb2 S3 78.78(10) 5_655 3_445 ?
S1 Sb2 S3 161.47(13) 3 3_445 ?
S1 Sb2 S3 87.53(9) 3_545 3_445 ?
S2 Sb2 S3 78.78(10) 5_655 3_455 ?
S1 Sb2 S3 87.53(9) 3 3_455 ?
S1 Sb2 S3 161.47(13) 3_545 3_455 ?
S3 Sb2 S3 84.53(11) 3_445 3_455 ?
S1 Mn1 S6 174.13(18) . . ?
S1 Mn1 S6 89.50(13) . 7_556 ?
S6 Mn1 S6 94.43(13) . 7_556 ?
S1 Mn1 S6 89.50(13) . 7_546 ?
S6 Mn1 S6 94.43(13) . 7_546 ?
S6 Mn1 S6 95.73(16) 7_556 7_546 ?
S1 Mn1 S5 87.99(12) . 7_546 ?
S6 Mn1 S5 87.88(13) . 7_546 ?
S6 Mn1 S5 176.42(14) 7_556 7_546 ?
S6 Mn1 S5 86.80(9) 7_546 7_546 ?
S1 Mn1 S5 87.99(12) . 7_556 ?
S6 Mn1 S5 87.88(13) . 7_556 ?
S6 Mn1 S5 86.80(9) 7_556 7_556 ?
S6 Mn1 S5 176.42(14) 7_546 7_556 ?
S5 Mn1 S5 90.56(14) 7_546 7_556 ?
S1 Mn2 S1 180.0 . 5 ?
S1 Mn2 S2 86.18(11) . 7_545 ?
S1 Mn2 S2 93.82(11) 5 7_545 ?
S1 Mn2 S2 93.82(11) . 3_455 ?
S1 Mn2 S2 86.18(11) 5 3_455 ?
S2 Mn2 S2 180.00(16) 7_545 3_455 ?
S1 Mn2 S2 86.18(11) . 7 ?
S1 Mn2 S2 93.82(11) 5 7 ?
S2 Mn2 S2 93.50(12) 7_545 7 ?
S2 Mn2 S2 86.50(12) 3_455 7 ?
S1 Mn2 S2 93.82(11) . 3_445 ?
S1 Mn2 S2 86.18(11) 5 3_445 ?
S2 Mn2 S2 86.50(12) 7_545 3_445 ?
S2 Mn2 S2 93.50(12) 3_455 3_445 ?
S2 Mn2 S2 180.00(16) 7 3_445 ?
Mn2 S1 Mn1 137.09(19) . . ?
Mn2 S1 Sb2 97.82(11) . 3_445 ?
Mn1 S1 Sb2 110.56(12) . 3_445 ?
Mn2 S1 Sb2 97.82(11) . 3_455 ?
Mn1 S1 Sb2 110.56(12) . 3_455 ?
Sb2 S1 Sb2 94.95(14) 3_445 3_455 ?
Sb2 S2 Mn2 92.70(11) 5_655 3_545 ?
Sb2 S2 Mn2 92.70(11) 5_655 3 ?
Mn2 S2 Mn2 93.50(12) 3_545 3 ?
Sb2 S2 Pr1 108.24(11) 5_655 3 ?
Mn2 S2 Pr1 158.94(15) 3_545 3 ?
Mn2 S2 Pr1 87.86(3) 3 3 ?
Sb2 S2 Pr1 108.24(11) 5_655 3_545 ?
Mn2 S2 Pr1 87.86(3) 3_545 3_545 ?
Mn2 S2 Pr1 158.94(15) 3 3_545 ?
Pr1 S2 Pr1 83.56(10) 3 3_545 ?
Pr1 S3 Pr1 86.24(11) 3_545 3 ?
Pr1 S3 Sb2 153.26(15) 3_545 3 ?
Pr1 S3 Sb2 88.49(4) 3 3 ?
Pr1 S3 Sb2 88.49(4) 3_545 3_545 ?
Pr1 S3 Sb2 153.26(15) 3 3_545 ?
Sb2 S3 Sb2 84.53(11) 3 3_545 ?
Pr1 S3 Pr1 106.67(11) 3_545 5_655 ?
Pr1 S3 Pr1 106.67(11) 3 5_655 ?
Sb2 S3 Pr1 99.96(10) 3 5_655 ?
Sb2 S3 Pr1 99.96(10) 3_545 5_655 ?
Sb1 S4 Sb1 97.03(14) 7_556 7_546 ?
Sb1 S4 Pr1 99.06(11) 7_556 . ?
Sb1 S4 Pr1 99.06(11) 7_546 . ?
Sb1 S5 Mn1 96.07(12) . 7_546 ?
Sb1 S5 Mn1 96.07(12) . 7_556 ?
Mn1 S5 Mn1 90.56(14) 7_546 7_556 ?
Sb1 S5 Pr1 101.50(11) . 7_556 ?
Mn1 S5 Pr1 161.90(16) 7_546 7_556 ?
Mn1 S5 Pr1 91.86(5) 7_556 7_556 ?
Sb1 S5 Pr1 101.50(11) . 7_546 ?
Mn1 S5 Pr1 91.86(5) 7_546 7_546 ?
Mn1 S5 Pr1 161.90(16) 7_556 7_546 ?
Pr1 S5 Pr1 80.48(10) 7_556 7_546 ?
Mn1 S6 Mn1 85.57(13) . 7_556 ?
Mn1 S6 Mn1 85.57(13) . 7_546 ?
Mn1 S6 Mn1 95.73(16) 7_556 7_546 ?
Mn1 S6 Sb1 90.92(12) . 7_546 ?
Mn1 S6 Sb1 172.99(15) 7_556 7_546 ?
Mn1 S6 Sb1 90.04(5) 7_546 7_546 ?
Mn1 S6 Sb1 90.92(12) . 7_556 ?
Mn1 S6 Sb1 90.04(5) 7_556 7_556 ?
Mn1 S6 Sb1 172.99(15) 7_546 7_556 ?
Sb1 S6 Sb1 83.95(11) 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
Pr1 S3 2.876(3) 3_455 ?
Pr1 S3 2.876(3) 3_445 ?
Pr1 S2 2.951(3) 3_445 ?
Pr1 S2 2.951(3) 3_455 ?
Pr1 S3 2.977(4) 5_655 ?
Pr1 S4 2.984(4) . ?
Pr1 S5 3.044(3) 7_556 ?
Pr1 S5 3.044(3) 7_546 ?
Pr1 Pr1 3.9323(4) 1_545 ?
Pr1 Pr1 3.9323(4) 1_565 ?
Sb1 S5 2.454(4) . ?
Sb1 S4 2.625(3) 7_556 ?
Sb1 S4 2.625(3) 7_546 ?
Sb1 S6 2.940(3) 7_546 ?
Sb1 S6 2.940(3) 7_556 ?
Sb2 S2 2.621(4) 5_655 ?
Sb2 S1 2.668(3) 3 ?
Sb2 S1 2.668(3) 3_545 ?
Sb2 S3 2.923(3) 3_445 ?
Sb2 S3 2.923(3) 3_455 ?
Mn1 S1 2.487(5) . ?
Mn1 S6 2.497(5) . ?
Mn1 S6 2.651(3) 7_556 ?
Mn1 S6 2.651(3) 7_546 ?
Mn1 S5 2.767(3) 7_546 ?
Mn1 S5 2.767(3) 7_556 ?
Mn2 S1 2.437(4) . ?
Mn2 S1 2.437(4) 5 ?
Mn2 S2 2.699(3) 7_545 ?
Mn2 S2 2.699(3) 3_455 ?
Mn2 S2 2.699(3) 7 ?
Mn2 S2 2.699(3) 3_445 ?
S1 Sb2 2.668(3) 3_445 ?
S1 Sb2 2.668(3) 3_455 ?
S2 Sb2 2.621(4) 5_655 ?
S2 Mn2 2.699(3) 3_545 ?
S2 Mn2 2.699(3) 3 ?
S2 Pr1 2.951(3) 3 ?
S2 Pr1 2.951(3) 3_545 ?
S3 Pr1 2.876(3) 3_545 ?
S3 Pr1 2.876(3) 3 ?
S3 Sb2 2.923(3) 3 ?
S3 Sb2 2.923(3) 3_545 ?
S3 Pr1 2.977(4) 5_655 ?
S4 Sb1 2.625(3) 7_556 ?
S4 Sb1 2.625(3) 7_546 ?
S5 Mn1 2.767(3) 7_546 ?
S5 Mn1 2.767(3) 7_556 ?
S5 Pr1 3.044(3) 7_556 ?
S5 Pr1 3.044(3) 7_546 ?
S6 Mn1 2.651(3) 7_556 ?
S6 Mn1 2.651(3) 7_546 ?
S6 Sb1 2.940(3) 7_546 ?
S6 Sb1 2.940(3) 7_556 ?
