#------------------------------------------------------------------------------
#$Date: 2018-03-28 07:50:37 +0300 (Wed, 28 Mar 2018) $
#$Revision: 207153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/82/2108235.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108235
loop_
_publ_author_name
'Jin, Shiyun'
'Wang, Xiaoping'
'Xu, Huifang'
_publ_section_title
;
 Revisiting the I{øverline 1} structures of
 high-temperature Ca-rich plagioclase feldspar -- a single-crystal neutron
 and X-ray diffraction study
;
_journal_coeditor_code           DK5063
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520618003219
_journal_volume                  74
_journal_year                    2018
_chemical_compound_source        'Lake Superior, Minnesota'
_chemical_formula_analytical     'An66 Ab33 Or1'
_chemical_formula_sum            'Al1.66 Ca0.66 Na0.34 O8 Si2.34'
_chemical_formula_weight         272.8
_chemical_name_mineral           labradorite
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall
'-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)'
_symmetry_space_group_name_H-M   'I -1'
_cell_angle_alpha                93.5104(19)
_cell_angle_beta                 116.124(2)
_cell_angle_gamma                90.5297(13)
_cell_formula_units_Z            8
_cell_length_a                   8.1635(2)
_cell_length_b                   12.8615(2)
_cell_length_c                   14.1936(3)
_cell_measurement_temperature    100
_cell_volume                     1334.41(5)
_diffrn_ambient_temperature      100
_diffrn_detector                 'Anger camera modules'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.91
_diffrn_measurement_device       'BL-12 TOPAZ'
_diffrn_measurement_device_type  'Single Crystal Diffractometer'
_diffrn_measurement_method       'Time-of-flight resolved'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'spallation neutron source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.4-3.5
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34175
_diffrn_reflns_theta_full        21.09
_diffrn_reflns_theta_max         30.74
_diffrn_reflns_theta_min         1.56
_diffrn_source                   'Oak Ridge National Laboratory'
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    2.7155
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          2
_exptl_crystal_size_mid          2
_exptl_crystal_size_min          2
_exptl_crystal_size_rad          2
_refine_diff_density_max         2.91
_refine_diff_density_min         -3.11
_refine_ls_extinction_coef       20.2(8)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.95
_refine_ls_goodness_of_fit_ref   1.92
_refine_ls_number_constraints    108
_refine_ls_number_parameters     281
_refine_ls_number_reflns         34175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.0119
_refine_ls_shift/su_mean         0.0021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0100000007I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.2540
_refine_ls_wR_factor_ref         0.2596
_reflns_number_gt                31585
_reflns_number_total             34175
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            dk5063sup1.cif
_cod_data_source_block           28-88_neutron_single_oxygen
_cod_original_sg_symbol_Hall     -I
_cod_original_sg_symbol_H-M      I-1
_cod_database_code               2108235
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 x+1/2,y+1/2,z+1/2
4 -x+1/2,-y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Moica Ca 0.77450(16) -0.46553(11) -0.45453(10) Uani 0.0136(3) 4 0.3142 d
Moina Na 0.77450(16) -0.46553(11) -0.45453(10) Uani 0.0136(3) 4 0.1672 d
Mooca Ca 0.76663(18) -0.51815(15) -0.41333(12) Uani 0.0248(4) 4 0.3102 d
Moona Na 0.76663(18) -0.51815(15) -0.41333(12) Uani 0.0248(4) 4 0.2084 d
Mzoca Ca 0.26840(10) 0.03017(7) -0.45307(7) Uani 0.0125(2) 4 0.4968 d
Mzona Na 0.26840(10) 0.03017(7) -0.45307(7) Uani 0.0125(2) 4 0.2546 d
Mzica Ca 0.2628(3) 0.9919(3) -0.42034(18) Uani 0.0176(7) 4 0.1988 d
Mzina Na 0.2628(3) 0.9919(3) -0.42034(18) Uani 0.0176(7) 4 0.0498 d
T1oosi Si -0.50762(7) 0.34005(4) -0.60478(4) Uani 0.00540(11) 4 0.8554 d
T1ooal Al -0.50762(7) 0.34005(4) -0.60478(4) Uani 0.00540(11) 4 0.1446 d
T1moal Al -0.49943(8) 0.31568(4) -0.38203(4) Uani 0.00573(13) 4 0.7626 d
T1mosi Si -0.49943(8) 0.31568(4) -0.38203(4) Uani 0.00573(13) 4 0.2373 d
T1ozal Al 0.00396(8) 0.16441(4) -0.38999(4) Uani 0.00579(13) 4 0.7393 d
T1ozsi Si 0.00396(8) 0.16441(4) -0.38999(4) Uani 0.00579(13) 4 0.2607 d
T1mzsi Si 0.00500(7) 0.81717(4) -0.38674(4) Uani 0.00517(11) 4 0.8152 d
T1mzal Al 0.00500(7) 0.81717(4) -0.38674(4) Uani 0.00517(11) 4 0.1848 d
T2ooal Al -0.81262(7) 0.61069(4) -0.34243(4) Uani 0.00629(13) 4 0.5537 d
T2oosi Si -0.81262(7) 0.61069(4) -0.34243(4) Uani 0.00629(13) 4 0.4463 d
T2mosi Si -0.82238(7) 0.38098(4) -0.31921(4) Uani 0.00535(12) 4 0.7663 d
T2moal Al -0.82238(7) 0.38098(4) -0.31921(4) Uani 0.00535(12) 4 0.2337 d
T2ozsi Si -0.32006(7) 0.10635(4) -0.34150(4) Uani 0.00650(12) 4 0.9699 d
T2ozal Al -0.32006(7) 0.10635(4) -0.34150(4) Uani 0.00650(12) 4 0.0302 d
T2mzal Al -0.81748(8) 0.37606(4) -0.82335(4) Uani 0.00561(13) 4 0.6711 d
T2mzsi Si -0.81748(8) 0.37606(4) -0.82335(4) Uani 0.00561(13) 4 0.3289 d
Oa1o O 0.50877(7) -0.37179(4) -0.50884(3) Uani 0.01408(13) 4 1 d
Oa1z O -0.00374(8) 0.12740(4) -0.51178(4) Uani 0.01652(14) 4 1 d
Oa2o O 0.42103(5) 0.00941(3) -0.13957(3) Uani 0.00855(10) 4 1 d
Oa2z O 0.57594(5) -0.00858(3) -0.36195(3) Uani 0.00869(10) 4 1 d
Oboo O 0.31909(6) -0.39820(4) -0.40825(4) Uani 0.01400(13) 4 1 d
Obmo O 0.18860(8) 0.14687(4) -0.12746(6) Uani 0.02235(19) 4 1 d
Oboz O 0.19536(7) -0.10187(4) -0.59564(4) Uani 0.01439(13) 4 1 d
Obmz O 0.18150(7) 0.14613(4) -0.61557(5) Uani 0.02019(17) 4 1 d
Ocoo O 0.51223(6) -0.21738(3) -0.36364(3) Uani 0.01138(11) 4 1 d
Ocmo O 0.48887(6) -0.18198(4) -0.60817(3) Uani 0.01213(11) 4 1 d
Ocoz O 0.48567(6) 0.20584(3) -0.14591(3) Uani 0.01129(11) 4 1 d
Ocmz O -0.01066(6) 0.30910(4) -0.60181(3) Uani 0.01331(11) 4 1 d
Odoo O 0.80708(6) -0.10745(4) -0.18920(3) Uani 0.01261(11) 4 1 d
Odmo O 0.19620(7) -0.13196(4) -0.78249(4) Uani 0.01773(12) 4 1 d
Odoz O 0.20319(6) 0.10487(3) -0.30875(4) Uani 0.01378(11) 4 1 d
Odmz O -0.18458(7) 0.13728(4) -0.71403(4) Uani 0.01961(14) 4 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Moica Ca 0.0075(4) 0.0166(5) 0.0114(4) 0.0032(3) 0.0002(3) -0.0062(3)
Moina Na 0.0075(4) 0.0166(5) 0.0114(4) 0.0032(3) 0.0002(3) -0.0062(3)
Mooca Ca 0.0081(4) 0.0472(9) 0.0169(5) -0.0083(5) 0.0067(4) -0.0200(6)
Moona Na 0.0081(4) 0.0472(9) 0.0169(5) -0.0083(5) 0.0067(4) -0.0200(6)
Mzoca Ca 0.0078(3) 0.0158(3) 0.0106(3) 0.0028(2) 0.0016(2) -0.0040(2)
Mzona Na 0.0078(3) 0.0158(3) 0.0106(3) 0.0028(2) 0.0016(2) -0.0040(2)
Mzica Ca 0.0023(7) 0.0423(16) 0.0060(7) -0.0011(7) 0.0015(5) -0.0114(9)
Mzina Na 0.0023(7) 0.0423(16) 0.0060(7) -0.0011(7) 0.0015(5) -0.0114(9)
T1oosi Si 0.00491(16) 0.00747(17) 0.00340(14) -0.00195(12) 0.00157(12)
-0.00008(12)
T1ooal Al 0.00491(16) 0.00747(17) 0.00340(14) -0.00195(12) 0.00157(12)
-0.00008(12)
T1moal Al 0.00608(18) 0.00781(19) 0.00308(16) 0.00250(14) 0.00185(14)
-0.00015(13)
T1mosi Si 0.00608(18) 0.00781(19) 0.00308(16) 0.00250(14) 0.00185(14)
-0.00015(13)
T1ozal Al 0.00589(18) 0.00667(18) 0.00426(16) -0.00165(13) 0.00175(14)
0.00053(13)
T1ozsi Si 0.00589(18) 0.00667(18) 0.00426(16) -0.00165(13) 0.00175(14)
0.00053(13)
T1mzsi Si 0.00530(16) 0.00720(16) 0.00254(14) 0.00252(12) 0.00134(12)
-0.00033(11)
T1mzal Al 0.00530(16) 0.00720(16) 0.00254(14) 0.00252(12) 0.00134(12)
-0.00033(11)
T2ooal Al 0.00519(18) 0.00542(17) 0.00699(17) 0.00021(13) 0.00158(14)
0.00015(13)
T2oosi Si 0.00519(18) 0.00542(17) 0.00699(17) 0.00021(13) 0.00158(14)
0.00015(13)
T2mosi Si 0.00453(16) 0.00381(15) 0.00652(16) 0.00024(11) 0.00128(13)
0.00097(12)
T2moal Al 0.00453(16) 0.00381(15) 0.00652(16) 0.00024(11) 0.00128(13)
0.00097(12)
T2ozsi Si 0.00520(16) 0.00504(15) 0.00767(16) 0.00029(11) 0.00155(13)
-0.00089(12)
T2ozal Al 0.00520(16) 0.00504(15) 0.00767(16) 0.00029(11) 0.00155(13)
-0.00089(12)
T2mzal Al 0.00475(17) 0.00590(17) 0.00606(17) 0.00004(13) 0.00222(14)
0.00097(13)
T2mzsi Si 0.00475(17) 0.00590(17) 0.00606(17) 0.00004(13) 0.00222(14)
0.00097(13)
Oa1o O 0.0208(2) 0.01613(17) 0.00795(14) 0.00139(14) 0.00869(14) 0.00111(12)
Oa1z O 0.0261(2) 0.01898(19) 0.00902(15) 0.00551(16) 0.01151(15) 0.00376(13)
Oa2o O 0.00789(13) 0.00787(13) 0.00919(13) 0.00164(9) 0.00284(11) 0.00282(10)
Oa2z O 0.00803(13) 0.00765(13) 0.00894(13) -0.00183(9) 0.00248(10) 0.00042(10)
Oboo O 0.01205(16) 0.01086(15) 0.02125(19) -0.00345(11) 0.00984(15)
-0.00236(13)
Obmo O 0.0153(2) 0.01389(18) 0.0430(3) -0.00172(14) 0.0188(2) -0.00764(19)
Oboz O 0.01349(17) 0.00984(15) 0.0238(2) -0.00106(12) 0.01231(16) -0.00191(13)
Obmz O 0.01427(19) 0.01525(18) 0.0362(3) 0.00117(14) 0.0167(2) -0.00462(18)
Ocoo O 0.01149(15) 0.01179(15) 0.01101(14) -0.00159(11) 0.00525(12) 0.00008(11)
Ocmo O 0.00998(15) 0.01420(16) 0.00891(14) 0.00555(11) 0.00125(11) -0.00067(11)
Ocoz O 0.01025(15) 0.01038(14) 0.01147(14) -0.00357(11) 0.00331(12) 0.00045(11)
Ocmz O 0.01535(17) 0.01162(15) 0.00866(14) 0.00464(12) 0.00166(12) -0.00213(11)
Odoo O 0.01093(15) 0.01145(15) 0.00989(14) 0.00046(11) -0.00053(12) 0.00123(11)
Odmo O 0.01223(17) 0.01278(17) 0.01529(17) 0.00202(12) -0.00493(13)
-0.00517(13)
Odoz O 0.01237(16) 0.01001(15) 0.01029(15) 0.00056(11) -0.00290(12) 0.00083(11)
Odmz O 0.01326(18) 0.01591(19) 0.01637(19) 0.00248(13) -0.00495(14)
-0.00414(15)
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
Ca 4.700 International_Tables_Vol_C
Na 3.630 International_Tables_Vol_C
Al 3.449 International_Tables_Vol_C
Si 4.149 International_Tables_Vol_C
O 5.803 International_Tables_Vol_C
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 1
0 -1 0 1
0 0 1 1
0 0 -1 1
4 0 -3 1
-4 0 3 1

_cod_database_fobs_code 2108235
