#------------------------------------------------------------------------------
#$Date: 2017-04-04 15:57:47 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/52/4345215.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_4345215
loop_
_publ_author_name
'Endo, Takashi'
'Doi, Yoshihiro'
'Wakeshima, Makoto'
'Suzuki, Keita'
'Matsuo, Yasutaka'
'Tezuka, Keitaro'
'Ohtsuki, Takuya'
'Shan, Yue Jin'
'Hinatsu, Yukio'
_publ_section_title
;
 Magnetic Properties of the Melilite-Type Oxysulfide Sr2MnGe2S6O: Magnetic
 Interactions Enhanced by Anion Substitution.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2459
_journal_page_last               2466
_journal_paper_doi               10.1021/acs.inorgchem.6b02505
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'Ge2 Mn O S6 Sr2'
_chemical_formula_weight         583.847
_chemical_name_common            Sr2MnGe2S6O
_chemical_name_systematic        ' ?'
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5206(2)
_cell_length_b                   9.5206(2)
_cell_length_c                   6.2002(1)
_cell_measurement_temperature    293
_cell_volume                     561.997(19)
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Rigaku MultiFlex'
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    3.4502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             538.00
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0200
_pd_meas_2theta_range_max        120.0000
_pd_meas_2theta_range_min        10.0000
_pd_meas_number_of_points        5501
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0200
_pd_proc_2theta_range_max        120.0000
_pd_proc_2theta_range_min        10.0000
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_prof_R_factor        0.08134
_pd_proc_ls_prof_wR_expected     0.05495
_pd_proc_ls_prof_wR_factor       0.11116
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_diff_density_max         0.0
_refine_diff_density_min         0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.0231
_refine_ls_matrix_type           full
_refine_ls_number_constraints    5
_refine_ls_number_parameters     45
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.03622
_refine_ls_R_Fsqd_factor         0.03662
_refine_ls_R_I_factor            0.04127
_refine_ls_shift/su_max          0.0
_refine_ls_weighting_details     1/yi
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic6b02505_si_002.cif
_cod_data_source_block           Sr2MnGe2S6O
_cod_depositor_comments
'Adding full bibliography for 4345215--4345216.cif.'
_cod_original_cell_volume        561.99(2)
_cod_database_code               4345215
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 y,-x,-z
4 -y,x,-z
5 -x+1/2,y+1/2,-z
6 x+1/2,-y+1/2,-z
7 -y+1/2,-x+1/2,z
8 y+1/2,x+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Sr1 0.1572(1) 0.6572(1) 0.5069(2) 1 4 e Uiso 0.0129(4) Sr
Mn1 0 0 0 1 2 a Uiso 0.014(1) Mn
Ge1 0.6252(1) 0.1252(1) 0.9116(3) 1 4 e Uiso 0.0083(5) Ge
O1 0 0.5 0.195(2) 1 2 c Uiso 0.012(4) O
S2 0.6352(3) 0.1352(3) 0.2573(5) 1 4 e Uiso 0 S
S3 0.0608(2) 0.1809(3) 0.2557(4) 1 8 f Uiso 0 S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sr Sr2+ -0.3528 1.8200 'International Tables for Crystallography, Vol. C'
Mn Mn2+ -0.5299 2.8052 'International Tables for Crystallography, Vol. C'
Ge Ge4+ -1.0885 0.8855 'International Tables for Crystallography, Vol. C'
S S 0.3331 0.5567 'International Tables for Crystallography, Vol. C'
O O- 0.0492 0.0322 'International Tables for Crystallography, Vol. C'
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
'Cu K\a~1~' 1.540593 0.666667
'Cu K\a~2~' 1.544427 0.333333
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
Ge1 O1 Sr1 59.00(9) 1_555 1_555
Ge1 O1 Mn1 73.31(5) 1_555 1_555
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O1 2.869(8) 1_555
Sr1 S3 3.018(2) 7_555
Sr1 S3 3.018(2) 2_565
Sr1 S3 3.071(3) 5_556
Sr1 S3 3.071(3) 3_566
Mn1 S3 2.412(2) 1_555
Mn1 S3 2.412(2) 2_555
Mn1 S3 2.412(2) 3_555
Mn1 S3 2.412(2) 4_555
Ge1 O1 1.810(5) 3_556
Ge1 S2 2.148(3) 1_556
Ge1 S3 2.204(3) 6_556
Ge1 S3 2.204(3) 4_656
O1 Ge1 1.810(5) 3_566
O1 Ge1 1.810(5) 4_556
O1 Sr1 2.869(8) 1_555
O1 Sr1 2.869(8) 2_565
S2 Ge1 2.148(3) 1_554
S3 Ge1 2.204(3) 3_566
S3 Mn1 2.412(2) 1_555
S3 Sr1 3.018(2) 2_565
S3 Sr1 3.071(3) 4_656
