#------------------------------------------------------------------------------
#$Date: 2018-03-28 06:50:37 +0200 (Wed 28 de Mar de 2018) $
#$Revision: 207153 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/82/2108239.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_2108239
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 Co., Oregon'
_chemical_formula_analytical     'An67 Ab32 Or1'
_chemical_formula_sum            'Al1.67 Ca0.67 Na0.33 O8 Si2.33'
_chemical_formula_weight         272.9
_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                93.5211(15)
_cell_angle_beta                 116.1167(11)
_cell_angle_gamma                90.5754(9)
_cell_formula_units_Z            8
_cell_length_a                   8.16180(10)
_cell_length_b                   12.8632(2)
_cell_length_c                   14.1898(2)
_cell_measurement_temperature    100
_cell_volume                     1333.97(3)
_diffrn_ambient_temperature      100
_diffrn_detector                 'APEX II'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12881
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         2.17
_diffrn_source                   'Mo Incoatec IuS 3.0 microfocus tube'
_diffrn_source_current           0.6
_diffrn_source_power             30
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.36
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.718
_exptl_crystal_F_000             1065
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.97
_refine_ls_goodness_of_fit_ref   1.80
_refine_ls_number_constraints    108
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4064
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.0204
_refine_ls_shift/su_mean         0.0023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                3240
_reflns_number_total             4064
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            dk5063sup1.cif
_cod_data_source_block           Lake_Co._X-ray
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_Hall     -I
_cod_original_sg_symbol_H-M      I-1
_cod_database_code               2108239
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 0.77397(13) -0.46573(8) -0.45429(7) Uani 0.0137(3) 4 0.3189 d
Moina Na 0.77397(13) -0.46573(8) -0.45429(7) Uani 0.0137(3) 4 0.1784 d
Mooca Ca 0.76679(14) -0.51782(11) -0.41326(8) Uani 0.0252(4) 4 0.3211 d
Moona Na 0.76679(14) -0.51782(11) -0.41326(8) Uani 0.0252(4) 4 0.1816 d
Mzoca Ca 0.26819(9) 0.02949(6) -0.45215(5) Uani 0.0138(2) 4 0.499 d
Mzona Na 0.26819(9) 0.02949(6) -0.45215(5) Uani 0.0138(2) 4 0.236 d
Mzica Ca 0.2643(2) 0.9877(2) -0.41674(14) Uani 0.0194(7) 4 0.201 d
Mzina Na 0.2643(2) 0.9877(2) -0.41674(14) Uani 0.0194(7) 4 0.064 d
T1oosi Si -0.50745(7) 0.33990(4) -0.60505(4) Uani 0.00790(17) 4 0.8319 d
T1oob Al -0.50745(7) 0.33990(4) -0.60505(4) Uani 0.00790(17) 4 0.1681 d
T1mob Al -0.49941(7) 0.31560(4) -0.38215(4) Uani 0.00769(18) 4 0.7454 d
T1mosi Si -0.49941(7) 0.31560(4) -0.38215(4) Uani 0.00769(18) 4 0.2546 d
T1ozal Al 0.00419(7) 0.16414(4) -0.39008(4) Uani 0.00793(18) 4 0.7538 d
T1ozsi Si 0.00419(7) 0.16414(4) -0.39008(4) Uani 0.00793(18) 4 0.2462 d
T1mzsi Si 0.00458(7) 0.81711(4) -0.38657(3) Uani 0.00774(17) 4 0.8691 d
T1mzal Al 0.00458(7) 0.81711(4) -0.38657(3) Uani 0.00774(17) 4 0.1309 d
T2ooal Al -0.81316(7) 0.61041(4) -0.34246(4) Uani 0.00810(18) 4 0.6471 d
T2oosi Si -0.81316(7) 0.61041(4) -0.34246(4) Uani 0.00810(18) 4 0.3528 d
T2mosi Si -0.82226(7) 0.38067(4) -0.31940(4) Uani 0.00799(17) 4 0.858 d
T2moal Al -0.82226(7) 0.38067(4) -0.31940(4) Uani 0.00799(17) 4 0.142 d
T2ozsi Si -0.31976(7) 0.10647(4) -0.34164(4) Uani 0.00885(18) 4 0.9368 d
T2ozal Al -0.31976(7) 0.10647(4) -0.34164(4) Uani 0.00885(18) 4 0.0632 d
T2mzal Al -0.81780(7) 0.37640(4) -0.82290(4) Uani 0.00747(18) 4 0.6895 d
T2mzsi Si -0.81780(7) 0.37640(4) -0.82290(4) Uani 0.00747(18) 4 0.3105 d
Oa1o O 0.50757(19) -0.37221(11) -0.50926(9) Uani 0.0159(5) 4 1 d
Oa1z O -0.0025(2) 0.12724(11) -0.51146(9) Uani 0.0177(5) 4 1 d
Oa2o O 0.42185(17) 0.00931(10) -0.13946(9) Uani 0.0107(4) 4 1 d
Oa2z O 0.57577(17) -0.00883(10) -0.36195(9) Uani 0.0109(4) 4 1 d
Oboo O 0.31797(19) -0.39843(11) -0.40826(10) Uani 0.0157(5) 4 1 d
Oboz O 0.19500(19) -0.10175(11) -0.59472(11) Uani 0.0168(5) 4 1 d
Obmo O 0.1888(2) 0.14681(12) -0.12666(12) Uani 0.0223(6) 4 1 d
Obmz O 0.18118(20) 0.14621(12) -0.61668(12) Uani 0.0213(6) 4 1 d
Ocoo O 0.51219(18) -0.21662(11) -0.36235(9) Uani 0.0139(5) 4 1 d
Ocmo O 0.48982(18) -0.18268(11) -0.60767(9) Uani 0.0147(5) 4 1 d
Ocoz O 0.48613(18) 0.20653(11) -0.14604(9) Uani 0.0134(5) 4 1 d
Ocmz O -0.01034(19) 0.30967(11) -0.60198(10) Uani 0.0156(5) 4 1 d
Odoo O 0.80649(18) -0.10711(11) -0.18954(10) Uani 0.0143(5) 4 1 d
Odmo O 0.19538(20) -0.13222(11) -0.78228(11) Uani 0.0193(5) 4 1 d
Odoz O 0.20203(19) 0.10479(11) -0.30843(10) Uani 0.0155(5) 4 1 d
Odmz O -0.1860(2) 0.13676(12) -0.71409(11) Uani 0.0214(5) 4 1 d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Na 0.0362 0.0249 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_cod_database_fobs_code 2108239
