#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/07/4000771.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_4000771
loop_
_publ_author_name
'Menard, Melissa C.'
'Ishii, Rieko'
'Higo, Tomoya'
'Nishibori, Eigi'
'Sawa, Hiroshi'
'Nakatsuji, Satoru'
'Chan, Julia Y.'
_publ_section_title
;
 High-Resolution Synchrotron Studies and Magnetic Properties of Frustrated
 Antiferromagnets MAl2S4(M = Mn2+, Fe2+, Co2+)
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3086
_journal_paper_doi               10.1021/cm200561p
_journal_volume                  23
_journal_year                    2011
_chemical_formula_moiety         'Al2 Mn S4'
_chemical_formula_sum            'Al2 Mn S4'
_chemical_formula_weight         237.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           160
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   3.7013(13)
_cell_length_b                   3.7013(13)
_cell_length_c                   36.4160(12)
_cell_measurement_reflns_used    1071
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      3.7
_cell_volume                     432.0(2)
_computing_cell_refinement       'Bruker SAINT v7.60A'
_computing_data_collection       'Bruker APEX2 v2010.3.0'
_computing_data_reduction        'Bruker SAINT v7.60A'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            1071
_diffrn_reflns_theta_full        28.95
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         3.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.927
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_correction_T_min  0.8741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otowinowski& Minor1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             345.0
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         283
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0210
_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)+(0.0278P)²+0.0420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0523
_reflns_number_gt                152
_reflns_number_total             283
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cm200561p_si_002.cif
_cod_data_source_block           lsu006
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        432.05(4)
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               4000771
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-y, -x, z'
'-x+y, -x, z'
'x, x-y, z'
'-x+y, y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, 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'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
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
Al1 Al 1.0000 1.0000 0.60227(11) 0.0129(12) Uani 0.78 6 d SP
Mn1 Mn 1.0000 1.0000 0.60227(11) 0.0129(12) Uani 0.22 6 d SP
Al2 Al 1.0000 1.0000 0.83723(15) 0.0133(3) Uani 0.55 6 d SP
Mn2 Mn 1.0000 1.0000 0.83723(15) 0.0133(3) Uani 0.45 6 d SP
Al3 Al 1.0000 1.0000 0.07142(9) 0.0131(12) Uani 0.67 6 d SP
Mn3 Mn 1.0000 1.0000 0.07142(9) 0.0131(12) Uani 0.33 6 d SP
S1 S 1.0000 1.0000 0.95996(12) 0.0207(14) Uani 1 6 d S
S2 S 1.0000 1.0000 0.71510(11) 0.0174(14) Uani 1 6 d S
S3 S 1.0000 1.0000 0.53910(9) 0.0175(14) Uani 1 6 d S
S4 S 1.0000 1.0000 0.13459(11) 0.0162(12) Uani 1 6 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0660 0.0620 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0830 0.0850 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.2240 0.8590 '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
S3 Al1 S1 112.54(16) . 13_554
S3 Al1 S1 112.54(16) . 13_444
S1 Al1 S1 106.23(18) 13_554 13_444
S3 Al1 S1 112.54(16) . 13_544
S1 Al1 S1 106.23(18) 13_554 13_544
S1 Al1 S1 106.23(18) 13_444 13_544
S3 Al2 S3 95.91(17) 7 7_445
S3 Al2 S3 95.91(17) 7 7_455
S3 Al2 S3 95.91(17) 7_445 7_455
S3 Al2 S4 179.4(3) 7 13_445
S3 Al2 S4 84.45(2) 7_445 13_445
S3 Al2 S4 84.45(3) 7_455 13_445
S3 Al2 S4 84.45(2) 7 13
S3 Al2 S4 179.4(3) 7_445 13
S3 Al2 S4 84.45(2) 7_455 13
S4 Al2 S4 95.18(18) 13_445 13
S3 Al2 S4 84.45(3) 7 13_545
S3 Al2 S4 84.45(2) 7_445 13_545
S3 Al2 S4 179.4(3) 7_455 13_545
S4 Al2 S4 95.18(18) 13_445 13_545
S4 Al2 S4 95.18(18) 13 13_545
S2 Al3 S2 107.49(17) 7_444 7_554
S2 Al3 S2 107.49(17) 7_444 7_454
S2 Al3 S2 107.49(17) 7_554 7_454
S2 Al3 S4 111.39(16) 7_444 .
S2 Al3 S4 111.39(16) 7_554 .
S2 Al3 S4 111.39(16) 7_454 .
Mn1 S1 Al1 0.0 7_445 7_445
Mn1 S1 Mn1 106.23(18) 7_445 7
Al1 S1 Mn1 106.23(18) 7_445 7
Mn1 S1 Al1 106.23(18) 7_445 7
Al1 S1 Al1 106.23(18) 7_445 7
Mn1 S1 Al1 0.00(18) 7 7
Mn1 S1 Al1 106.23(18) 7_445 7_455
Al1 S1 Al1 106.23(18) 7_445 7_455
Mn1 S1 Al1 106.23(18) 7 7_455
Al1 S1 Al1 106.23(18) 7 7_455
Mn1 S1 Mn1 106.23(18) 7_445 7_455
Al1 S1 Mn1 106.23(18) 7_445 7_455
Mn1 S1 Mn1 106.23(18) 7 7_455
Al1 S1 Mn1 106.23(18) 7 7_455
Al1 S1 Mn1 0.00(18) 7_455 7_455
Mn3 S2 Al3 0.00(16) 13 13
Mn3 S2 Al3 107.49(17) 13 13_445
Al3 S2 Al3 107.49(17) 13 13_445
Mn3 S2 Mn3 107.49(17) 13 13_445
Al3 S2 Mn3 107.49(17) 13 13_445
Al3 S2 Mn3 0.0 13_445 13_445
Mn3 S2 Al3 107.49(17) 13 13_545
Al3 S2 Al3 107.49(17) 13 13_545
Al3 S2 Al3 107.49(17) 13_445 13_545
Mn3 S2 Al3 107.49(17) 13_445 13_545
Mn3 S2 Mn3 107.49(17) 13 13_545
Al3 S2 Mn3 107.49(17) 13 13_545
Al3 S2 Mn3 107.49(17) 13_445 13_545
Mn3 S2 Mn3 107.49(17) 13_445 13_545
Al3 S2 Mn3 0.00(16) 13_545 13_545
Al1 S3 Mn2 120.96(13) . 13_444
Al1 S3 Al2 120.96(13) . 13_444
Mn2 S3 Al2 0.0 13_444 13_444
Al1 S3 Mn2 120.96(13) . 13_554
Mn2 S3 Mn2 95.91(17) 13_444 13_554
Al2 S3 Mn2 95.91(17) 13_444 13_554
Al1 S3 Al2 120.96(13) . 13_554
Mn2 S3 Al2 95.91(17) 13_444 13_554
Al2 S3 Al2 95.91(17) 13_444 13_554
Mn2 S3 Al2 0.0(2) 13_554 13_554
Al1 S3 Al2 120.96(13) . 13_544
Mn2 S3 Al2 95.91(17) 13_444 13_544
Al2 S3 Al2 95.91(17) 13_444 13_544
Mn2 S3 Al2 95.91(17) 13_554 13_544
Al2 S3 Al2 95.91(17) 13_554 13_544
Al1 S3 Mn2 120.96(13) . 13_544
Mn2 S3 Mn2 95.91(17) 13_444 13_544
Al2 S3 Mn2 95.91(17) 13_444 13_544
Mn2 S3 Mn2 95.91(17) 13_554 13_544
Al2 S3 Mn2 95.91(17) 13_554 13_544
Al2 S3 Mn2 0.0(2) 13_544 13_544
Al3 S4 Mn2 121.51(13) . 7_554
Al3 S4 Al2 121.51(13) . 7_554
Mn2 S4 Al2 0.0(2) 7_554 7_554
Al3 S4 Al2 121.51(13) . 7_444
Mn2 S4 Al2 95.18(18) 7_554 7_444
Al2 S4 Al2 95.18(18) 7_554 7_444
Al3 S4 Mn2 121.51(13) . 7_444
Mn2 S4 Mn2 95.18(18) 7_554 7_444
Al2 S4 Mn2 95.18(18) 7_554 7_444
Al2 S4 Mn2 0.0(2) 7_444 7_444
Al3 S4 Al2 121.51(13) . 7_454
Mn2 S4 Al2 95.18(18) 7_554 7_454
Al2 S4 Al2 95.18(18) 7_554 7_454
Al2 S4 Al2 95.18(18) 7_444 7_454
Mn2 S4 Al2 95.18(18) 7_444 7_454
Al3 S4 Mn2 121.51(13) . 7_454
Mn2 S4 Mn2 95.18(18) 7_554 7_454
Al2 S4 Mn2 95.18(18) 7_554 7_454
Al2 S4 Mn2 95.18(18) 7_444 7_454
Mn2 S4 Mn2 95.18(18) 7_444 7_454
Al2 S4 Mn2 0.0(2) 7_454 7_454
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 S3 2.300(6) .
Al1 S1 2.314(3) 13_554
Al1 S1 2.314(3) 13_444
Al1 S1 2.314(3) 13_544
Al2 S3 2.492(3) 7
Al2 S3 2.492(3) 7_445
Al2 S3 2.492(3) 7_455
Al2 S4 2.507(4) 13_445
Al2 S4 2.507(4) 13
Al2 S4 2.507(4) 13_545
Al3 S2 2.295(3) 7_444
Al3 S2 2.295(3) 7_554
Al3 S2 2.295(3) 7_454
Al3 S4 2.301(6) .
S1 Mn1 2.314(3) 7_445
S1 Al1 2.314(3) 7_445
S1 Mn1 2.314(3) 7
S1 Al1 2.314(3) 7
S1 Al1 2.314(3) 7_455
S1 Mn1 2.314(3) 7_455
S2 Mn3 2.295(3) 13
S2 Al3 2.295(3) 13
S2 Al3 2.295(3) 13_445
S2 Mn3 2.295(3) 13_445
S2 Al3 2.295(3) 13_545
S2 Mn3 2.295(3) 13_545
S3 Mn2 2.492(3) 13_444
S3 Al2 2.492(3) 13_444
S3 Mn2 2.492(3) 13_554
S3 Al2 2.492(3) 13_554
S3 Al2 2.492(3) 13_544
S3 Mn2 2.492(3) 13_544
S4 Mn2 2.507(4) 7_554
S4 Al2 2.507(4) 7_554
S4 Al2 2.507(3) 7_444
S4 Mn2 2.507(3) 7_444
S4 Al2 2.507(4) 7_454
S4 Mn2 2.507(4) 7_454
