#------------------------------------------------------------------------------
#$Date: 2018-03-28 07:50:37 +0300 (Wed, 28 Mar 2018) $
#$Revision: 207153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/82/2108241.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_2108241
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        'Split Rock, Lake Superior, Minnesota'
_chemical_formula_analytical     'An75 Ab25 Or0'
_chemical_formula_sum            'Al1.75 Ca0.75 Na0.25 O8 Si2.25'
_chemical_formula_weight         274.2
_chemical_name_mineral           bytownite
_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                93.4685(10)
_cell_angle_beta                 116.0729(11)
_cell_angle_gamma                90.7300(7)
_cell_formula_units_Z            8
_cell_length_a                   8.16520(10)
_cell_length_b                   12.86330(10)
_cell_length_c                   14.18320(10)
_cell_measurement_temperature    100
_cell_volume                     1334.35(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  0.062
_diffrn_reflns_av_unetI/netI     0.0133
_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            15458
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_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    1.412
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.73
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.69
_refine_ls_goodness_of_fit_ref   1.54
_refine_ls_number_constraints    108
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4072
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.0141
_refine_ls_shift/su_mean         0.0016
_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          0.0941
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                3216
_reflns_number_total             4072
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            dk5063sup1.cif
_cod_data_source_block           55-88_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               2108241
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 0.77466(11) -0.46468(6) -0.45536(7) Uani 0.0119(3) 4 0.3524 d
Moina Na 0.77466(11) -0.46468(6) -0.45536(7) Uani 0.0119(3) 4 0.1184 d
Mooca Ca 0.76660(12) -0.51717(8) -0.41255(7) Uani 0.0225(3) 4 0.3497 d
Moona Na 0.76660(12) -0.51717(8) -0.41255(7) Uani 0.0225(3) 4 0.1795 d
Mzoca Ca 0.26767(7) 0.02982(4) -0.45294(5) Uani 0.0130(2) 4 0.5953 d
Mzona Na 0.26767(7) 0.02982(4) -0.45294(5) Uani 0.0130(2) 4 0.1528 d
Mzica Ca 0.2634(2) 0.99215(17) -0.41773(14) Uani 0.0153(6) 4 0.2026 d
Mzina Na 0.2634(2) 0.99215(17) -0.41773(14) Uani 0.0153(6) 4 0.0493 d
T1oosi Si -0.50764(6) 0.34088(3) -0.60451(4) Uani 0.00750(16) 4 0.913 d
T1ooal Al -0.50764(6) 0.34088(3) -0.60451(4) Uani 0.00750(16) 4 0.087 d
T1moal Al -0.50002(7) 0.31539(3) -0.38160(4) Uani 0.00771(17) 4 0.7967 d
T1mosi Si -0.50002(7) 0.31539(3) -0.38160(4) Uani 0.00771(17) 4 0.2033 d
T1ozal Al 0.00356(7) 0.16417(3) -0.38931(4) Uani 0.00749(17) 4 0.8802 d
T1ozsi Si 0.00356(7) 0.16417(3) -0.38931(4) Uani 0.00749(17) 4 0.1198 d
T1mzsi Si 0.00503(6) 0.81730(3) -0.38712(3) Uani 0.00735(16) 4 0.9021 d
T1mzal Al 0.00503(6) 0.81730(3) -0.38712(3) Uani 0.00735(16) 4 0.0979 d
T2ooal Al -0.81294(6) 0.61096(3) -0.34265(4) Uani 0.00832(17) 4 0.7672 d
T2oosi Si -0.81294(6) 0.61096(3) -0.34265(4) Uani 0.00832(17) 4 0.2328 d
T2mosi Si -0.82324(6) 0.38112(3) -0.31884(4) Uani 0.00835(16) 4 0.9591 d
T2moal Al -0.82324(6) 0.38112(3) -0.31884(4) Uani 0.00835(16) 4 0.0409 d
T2ozsi Si -0.32129(6) 0.10602(3) -0.34176(4) Uani 0.00886(16) 4 0.9475 d
T2ozal Al -0.32129(6) 0.10602(3) -0.34176(4) Uani 0.00886(16) 4 0.0524 d
T2mzal Al -0.81759(6) 0.37571(3) -0.82335(4) Uani 0.00756(17) 4 0.7777 d
T2mzsi Si -0.81759(6) 0.37571(3) -0.82335(4) Uani 0.00756(17) 4 0.2223 d
Oa1o O 0.50868(18) -0.37300(9) -0.50897(9) Uani 0.0152(5) 4 1 d
Oa1z O -0.00422(18) 0.12649(9) -0.51179(9) Uani 0.0168(5) 4 1 d
Oa2o O 0.42308(16) 0.00968(8) -0.13948(9) Uani 0.0102(4) 4 1 d
Oa2z O 0.57406(16) -0.00880(8) -0.36236(9) Uani 0.0103(4) 4 1 d
Oboo O 0.31902(17) -0.39933(9) -0.40933(10) Uani 0.0157(5) 4 1 d
Obmo O 0.18980(18) 0.14633(10) -0.12774(12) Uani 0.0229(6) 4 1 d
Oboz O 0.19737(17) -0.10113(9) -0.59453(11) Uani 0.0165(5) 4 1 d
Obmz O 0.18063(18) 0.14568(10) -0.61507(12) Uani 0.0210(5) 4 1 d
Ocoo O 0.51221(16) -0.21850(9) -0.36314(9) Uani 0.0125(4) 4 1 d
Ocmo O 0.49096(16) -0.18136(9) -0.60776(9) Uani 0.0134(4) 4 1 d
Ocoz O 0.48603(16) 0.20596(9) -0.14759(9) Uani 0.0120(4) 4 1 d
Ocmz O -0.00885(17) 0.30890(9) -0.60050(9) Uani 0.0145(4) 4 1 d
Odoo O 0.80836(17) -0.10686(9) -0.18852(10) Uani 0.0145(4) 4 1 d
Odmo O 0.19732(18) -0.13182(10) -0.78139(11) Uani 0.0195(5) 4 1 d
Odoz O 0.20326(17) 0.10407(9) -0.30884(10) Uani 0.0160(4) 4 1 d
Odmz O -0.18492(19) 0.13763(10) -0.71371(11) Uani 0.0226(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 2108241
