#------------------------------------------------------------------------------
#$Date: 2018-03-28 07:50:37 +0300 (Wed, 28 Mar 2018) $
#$Revision: 207153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/82/2108240.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_2108240
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                 '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  0.1249
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13059
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_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    1.353
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    2.7155
_exptl_crystal_description       block
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.26
_refine_ls_goodness_of_fit_ref   2.05
_refine_ls_number_constraints    108
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4071
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.0094
_refine_ls_shift/su_mean         0.0017
_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          0.1239
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                3253
_reflns_number_total             4071
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            dk5063sup1.cif
_cod_data_source_block           28-88_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               2108240
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 0.77425(15) -0.46563(9) -0.45425(9) Uani 0.0135(4) 4 0.3142 d
Moina Na 0.77425(15) -0.46563(9) -0.45425(9) Uani 0.0135(4) 4 0.1672 d
Mooca Ca 0.76694(16) -0.51778(12) -0.41336(10) Uani 0.0245(5) 4 0.3102 d
Moona Na 0.76694(16) -0.51778(12) -0.41336(10) Uani 0.0245(5) 4 0.2084 d
Mzoca Ca 0.26817(10) 0.02909(6) -0.45180(6) Uani 0.0142(3) 4 0.4968 d
Mzona Na 0.26817(10) 0.02909(6) -0.45180(6) Uani 0.0142(3) 4 0.2546 d
Mzica Ca 0.2642(3) 0.9868(2) -0.41625(18) Uani 0.0185(8) 4 0.1988 d
Mzina Na 0.2642(3) 0.9868(2) -0.41625(18) Uani 0.0185(8) 4 0.0498 d
T1oosi Si -0.50755(8) 0.33978(4) -0.60493(4) Uani 0.0074(2) 4 0.8554 d
T1ooal Al -0.50755(8) 0.33978(4) -0.60493(4) Uani 0.0074(2) 4 0.1446 d
T1moal Al -0.49948(8) 0.31559(4) -0.38218(4) Uani 0.0071(2) 4 0.7626 d
T1mosi Si -0.49948(8) 0.31559(4) -0.38218(4) Uani 0.0071(2) 4 0.2373 d
T1ozal Al 0.00416(8) 0.16431(4) -0.39014(5) Uani 0.0074(2) 4 0.7393 d
T1ozsi Si 0.00416(8) 0.16431(4) -0.39014(5) Uani 0.0074(2) 4 0.2607 d
T1mzsi Si 0.00471(8) 0.81715(4) -0.38660(4) Uani 0.0070(2) 4 0.8152 d
T1mzal Al 0.00471(8) 0.81715(4) -0.38660(4) Uani 0.0070(2) 4 0.1848 d
T2ooal Al -0.81294(8) 0.61053(4) -0.34245(5) Uani 0.0078(2) 4 0.5537 d
T2oosi Si -0.81294(8) 0.61053(4) -0.34245(5) Uani 0.0078(2) 4 0.4463 d
T2mosi Si -0.82224(8) 0.38077(4) -0.31944(4) Uani 0.0070(2) 4 0.7663 d
T2moal Al -0.82224(8) 0.38077(4) -0.31944(4) Uani 0.0070(2) 4 0.2337 d
T2ozsi Si -0.31968(8) 0.10651(4) -0.34163(4) Uani 0.0085(2) 4 0.9699 d
T2ozal Al -0.31968(8) 0.10651(4) -0.34163(4) Uani 0.0085(2) 4 0.0302 d
T2mzal Al -0.81769(8) 0.37635(4) -0.82310(5) Uani 0.0071(2) 4 0.6711 d
T2mzsi Si -0.81769(8) 0.37635(4) -0.82310(5) Uani 0.0071(2) 4 0.3289 d
Oa1o O 0.5078(2) -0.37220(12) -0.50916(11) Uani 0.0152(6) 4 1 d
Oa1z O -0.0027(2) 0.12738(12) -0.51141(11) Uani 0.0170(6) 4 1 d
Oa2o O 0.42148(19) 0.00929(11) -0.13935(11) Uani 0.0103(5) 4 1 d
Oa2z O 0.57576(19) -0.00881(11) -0.36219(11) Uani 0.0104(5) 4 1 d
Oboo O 0.3181(2) -0.39820(12) -0.40841(12) Uani 0.0152(6) 4 1 d
Obmo O 0.1889(2) 0.14690(12) -0.12666(14) Uani 0.0216(7) 4 1 d
Oboz O 0.1952(2) -0.10203(12) -0.59465(13) Uani 0.0160(6) 4 1 d
Obmz O 0.1812(2) 0.14634(12) -0.61646(14) Uani 0.0207(7) 4 1 d
Ocoo O 0.5121(2) -0.21662(12) -0.36257(11) Uani 0.0135(6) 4 1 d
Ocmo O 0.4896(2) -0.18258(12) -0.60772(11) Uani 0.0143(5) 4 1 d
Ocoz O 0.4862(2) 0.20643(12) -0.14593(11) Uani 0.0130(5) 4 1 d
Ocmz O -0.0105(2) 0.30937(12) -0.60183(11) Uani 0.0150(6) 4 1 d
Odoo O 0.8067(2) -0.10720(11) -0.18947(12) Uani 0.0139(5) 4 1 d
Odmo O 0.1955(2) -0.13216(12) -0.78220(12) Uani 0.0180(6) 4 1 d
Odoz O 0.2024(2) 0.10477(11) -0.30847(12) Uani 0.0152(5) 4 1 d
Odmz O -0.1860(2) 0.13696(13) -0.71421(13) Uani 0.0204(6) 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 2108240
