#------------------------------------------------------------------------------
#$Date: 2023-04-27 11:12:45 +0200 (Thu 27 de Apr de 2023) $
#$Revision: 282881 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/68/7036868.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_7036868
loop_
_publ_author_name
'Solana-Madruga, E'
'Dos Santos-García, A J'
'Arévalo-López, A M'
'Ávila-Brande, D'
'Ritter, C.'
'Attfield, J. P.'
'Sáez-Puche, R'
_publ_section_title
;
 High pressure synthesis of polar and non-polar cation-ordered polymorphs
 of Mn2ScSbO6.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20441
_journal_page_last               20448
_journal_paper_doi               10.1039/c5dt03445k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         Mn2O6SbSc
_chemical_formula_structural     Mn2_O6_Sb_Sc
_chemical_formula_sum            'Mn2 O6 Sb Sc'
_chemical_formula_weight         372.58
_chemical_name_common            Mn2ScSbO6-Ni3TeO6
_chemical_name_systematic        Mn2ScSbO6
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_audit_update_record
;
2015-09-30 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            3
_cell_length_a                   5.3419(5)
_cell_length_b                   5.3419(5)
_cell_length_c                   14.0603(2)
_cell_measurement_temperature    300
_cell_volume                     347.47(5)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
## _diffrn_measurement_device_type  neutron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Cu_K\a
_diffrn_radiation_wavelength     1.540560
_diffrn_source                   'X-ray tube'
_diffrn_source_type              Panalytical
_exptl_crystal_colour            black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017000
_pd_meas_2theta_range_max        119.98600
_pd_meas_2theta_range_min        5.11700
_pd_meas_number_of_points        3200
_pd_proc_2theta_range_inc        0.017000
_pd_proc_2theta_range_max        119.9284
_pd_proc_2theta_range_min        5.0594
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'Thomson-Cox-Hastings function'
_pd_proc_ls_prof_R_factor        3.0413
_pd_proc_ls_prof_wR_expected     3.2511
_pd_proc_ls_prof_wR_factor       3.8604
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.5740
_refine_ls_number_parameters     116
_refine_ls_number_reflns         121
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.1775
_cod_data_source_file            c5dt03445k2.cif
_cod_data_source_block           NTO_RT_D2B
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius' ?
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.
;
2 'codbot' ?
;
 Adding full bibliography for 7036868--7036870.cif.
;
3 'Saulius Gra\<zulis' 2023-04-27T12:04+03:00
;This file specified '_diffrn_measurement_device_type neutron', but
the '_diffrn_radiation_type' value was set to 'Cu_K\a' with the
appropriate wavelength and '_diffrn_source' was given as 'X-ray
tube'. Since the paper reports both neutron and X-ray PD structures
and this is the only file that mentions X-ray source, I assumed that
the 'neutron' device type designator was left as a mistake and
commented it out.
;
_cod_original_cell_volume        347.467(6)
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        Mn2O6SbSc
_cod_database_code               7036868
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       28.8874
_pd_proc_ls_prof_cwr_factor      18.7691
_pd_proc_ls_prof_cwr_expected    15.8208
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,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
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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
MN1 0.33330 0.66670 0.1619(8) 0.65(5) 1.000 Uiso MN
MN2 0.66670 0.33330 0.3423(8) 0.65(5) 0.877(2) Uiso MN
SC2 0.66670 0.33330 0.3423(8) 0.65(5) 0.123(2) Uiso SC
SB 0.33330 0.66670 0.3823(8) 0.65(5) 1.000 Uiso SB
SC 0.00000 0.00000 0.2224(8) 0.65(5) 0.877(2) Uiso SC
MN 0.00000 0.00000 0.2224(8) 0.65(5) 0.123(2) Uiso MN
O1 0.641(1) 0.695(2) 0.2926(7) 0.72(5) 1.000 Uiso O
O2 0.998(2) 0.622(2) 0.4555(5) 0.72(5) 1.000 Uiso O
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
mn 11.28190 5.34090 7.35730 0.34320 3.01930 17.86740 2.24410 83.75430 1.08960
-0.56800 2.80800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
sc 9.18900 9.02130 7.36790 0.57290 1.64090 136.10800 1.46800 51.35310 1.33290
0.28500 1.53300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
sb 19.64180 5.30340 19.04550 0.46070 5.03710 27.90740 2.68270 75.28250 4.59090
-0.28700 5.89400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
MN1 O1 MN2 3a 9b 3a 121.0 0.4
MN1 O2 MN2 3a 9b 3a 118.4 0.3
MN1 O1 SB 3a 9b 3a 88.1 0.3
MN1 O2 SB 3a 9b 3a 117.2 0.3
MN2 O1 SB 3a 9b 3a 98.4 0.4
MN2 O2 SB 3a 9b 3a 93.8 0.3
MN1 O1 SC 3a 9b 3a 91.2 0.3
MN1 O2 SC 3a 9b 3a 97.0 0.3
MN2 O1 SC 3a 9b 3a 115.1 0.3
MN2 O2 SC 3a 9b 3a 83.9 0.3
SC O1 SB 3a 9b 3a 140.0 0.4
SC O2 SB 3a 9b 3a 141.8 0.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
MN1 O1 3a 9b 2.42 0.01
MN1 O1 3a 9b 2.42 0.01
MN1 O1 3a 9b 2.42 0.01
MN1 O2 3a 9b 2.09 0.01
MN1 O2 3a 9b 2.09 0.01
MN1 O2 3a 9b 2.09 0.01
MN2 O1 3a 9b 2.12 0.01
MN2 O1 3a 9b 2.12 0.01
MN2 O1 3a 9b 2.12 0.01
MN2 O2 3a 9b 2.31 0.01
MN2 O2 3a 9b 2.31 0.01
MN2 O2 3a 9b 2.31 0.01
SC O1 3a 9b 2.04 0.01
SC O1 3a 9b 2.04 0.01
SC O1 3a 9b 2.04 0.01
SC O2 3a 9b 2.18 0.01
SC O2 3a 9b 2.18 0.01
SC O2 3a 9b 2.18 0.01
SB O1 3a 9b 2.02 0.01
SB O1 3a 9b 2.02 0.01
SB O1 3a 9b 2.02 0.01
SB O2 3a 9b 1.98 0.01
SB O2 3a 9b 1.98 0.01
SB O2 3a 9b 1.98 0.01
