#------------------------------------------------------------------------------
#$Date: 2018-03-28 07:50:37 +0300 (Wed, 28 Mar 2018) $
#$Revision: 207153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/82/2108244.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_2108244
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        Mexico
_chemical_formula_analytical     'An59 Ab40 Or1'
_chemical_formula_sum            'Al1.6 Ca0.6 Na0.4 O8 Si2.4'
_chemical_formula_weight         271.8
_chemical_name_mineral           labradorite
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                93.5348(11)
_cell_angle_beta                 116.1178(11)
_cell_angle_gamma                90.4334(8)
_cell_formula_units_Z            8
_cell_length_a                   8.16020(10)
_cell_length_b                   12.86120(10)
_cell_length_c                   14.19750(10)
_cell_measurement_temperature    100
_cell_volume                     1334.33(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  0.0618
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13077
_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    1.313
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.7061
_exptl_crystal_F_000             1040
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.63
_refine_ls_goodness_of_fit_ref   1.27
_refine_ls_number_constraints    0
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4073
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.0089
_refine_ls_shift/su_mean         0.0013
_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          0.0804
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                2155
_reflns_number_total             4073
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            dk5063sup1.cif
_cod_data_source_block           Mexico_e_refined_as_I-1
_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_original_formula_sum        'Ca0.6 Na0.4 Al1.6 Si2.4 O8'
_cod_database_code               2108244
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
Moi Ca 0.27222(16) 0.03167(14) -0.95270(13) Uani 0.0188(5) 4 0.437(4) d
Moo Ca 0.26613(19) 0.9834(3) -0.91593(19) Uani 0.0312(8) 4 0.356(4) d
Mzo Ca 0.77047(16) -0.46934(14) -0.95277(15) Uani 0.0117(4) 4 0.439(5) d
Mzi Ca 0.7653(2) -0.5131(4) -0.9183(3) Uani 0.0386(11) 4 0.346(5) d
T1oo Al 0.00660(8) 0.16213(4) -0.89354(4) Uani 0.0065(2) 4 0.961(3) d
T1mo Al 0.00218(8) 0.81613(4) -0.88373(4) Uani 0.0081(2) 4 0.968(3) d
T1oz Al -0.50583(8) 0.33661(4) -1.10809(4) Uani 0.0078(2) 4 0.971(3) d
T1mz Al -0.49641(8) 0.31661(4) -0.88507(4) Uani 0.0051(2) 4 0.958(3) d
T2oo Al -0.31444(8) 0.10923(4) -0.84177(4) Uani 0.0068(2) 4 0.967(3) d
T2mo Al -0.82026(8) 0.37931(4) -1.32081(4) Uani 0.0053(2) 4 0.967(2) d
T2oz Al -0.81660(8) 0.60787(4) -0.84161(4) Uani 0.0065(2) 4 0.968(3) d
T2mz Al -0.81881(8) 0.37797(4) -0.82190(4) Uani 0.0072(2) 4 0.972(3) d
Oa1z O 0.5020(2) -0.37160(11) -1.01032(10) Uani 0.0213(7) 4 1 d
Oa1o O 0.0046(2) 0.12879(11) -1.00985(10) Uani 0.0214(6) 4 1 d
Odmz O 0.1888(2) -0.13452(11) -1.28509(11) Uani 0.0235(6) 4 1 d
Obmz O 0.1832(2) 0.14712(11) -0.62132(13) Uani 0.0272(7) 4 1 d
Odmo O -0.1916(2) 0.13367(11) -1.21613(11) Uani 0.0225(6) 4 1 d
Obmo O 0.1857(2) 0.14727(11) -1.12393(13) Uani 0.0260(7) 4 1 d
Odoo O 0.19701(19) 0.10729(10) -0.80925(11) Uani 0.0178(6) 4 1 d
Odoz O 0.80098(19) -0.10626(11) -0.69121(11) Uani 0.0184(6) 4 1 d
Oboo O 0.1851(2) -0.10322(11) -1.09367(11) Uani 0.0205(6) 4 1 d
Oboz O 0.3108(2) -0.39706(10) -0.90526(11) Uani 0.0195(6) 4 1 d
Oa2z O 0.42131(18) 0.00881(10) -0.63864(10) Uani 0.0152(6) 4 1 d
Oa2o O 0.57946(18) -0.00884(10) -0.86104(10) Uani 0.0139(6) 4 1 d
Ocmz O 0.48738(19) -0.18807(11) -1.10498(11) Uani 0.0193(6) 4 1 d
Ocmo O -0.01198(19) 0.31429(12) -1.10651(11) Uani 0.0200(6) 4 1 d
Ocoz O 0.51419(19) -0.20935(11) -0.85787(11) Uani 0.0177(6) 4 1 d
Ocoo O 0.4870(2) 0.21233(12) -0.63990(11) Uani 0.0198(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 2108244
