#------------------------------------------------------------------------------
#$Date: 2018-03-28 06:50:37 +0200 (Wed 28 de Mar de 2018) $
#$Revision: 207153 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/82/2108238.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_2108238
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                 'Anger camera modules'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.88
_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     0.1331
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43445
_diffrn_reflns_theta_full        34.49
_diffrn_reflns_theta_max         63.65
_diffrn_reflns_theta_min         2.67
_diffrn_source                   'Oak Ridge National Laboratory'
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.73
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          2
_exptl_crystal_size_mid          2
_exptl_crystal_size_min          2
_exptl_crystal_size_rad          2
_refine_diff_density_max         1.32
_refine_diff_density_min         -1.15
_refine_ls_extinction_coef       58.5(10)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.20
_refine_ls_goodness_of_fit_ref   1.21
_refine_ls_number_constraints    130
_refine_ls_number_parameters     379
_refine_ls_number_reflns         43445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.0217
_refine_ls_shift/su_mean         0.0022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1836
_reflns_number_gt                39073
_reflns_number_total             43445
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            dk5063sup1.cif
_cod_data_source_block           55-88_neutron_split_oxygen
_cod_original_sg_symbol_Hall     -I
_cod_original_sg_symbol_H-M      I-1
_cod_database_code               2108238
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 0.77460(10) -0.46438(7) -0.45553(6) Uani 0.01145(19) 4 0.3524 d
Moina Na 0.77460(10) -0.46438(7) -0.45553(6) Uani 0.01145(19) 4 0.1184 d
Mooca Ca 0.76647(10) -0.51781(9) -0.41250(7) Uani 0.0207(2) 4 0.3497 d
Moona Na 0.76647(10) -0.51781(9) -0.41250(7) Uani 0.0207(2) 4 0.1795 d
Mzoca Ca 0.26762(6) 0.03046(4) -0.45370(4) Uani 0.01049(12) 4 0.5953 d
Mzona Na 0.26762(6) 0.03046(4) -0.45370(4) Uani 0.01049(12) 4 0.1528 d
Mzica Ca 0.26305(18) 0.99509(17) -0.42056(12) Uani 0.0148(4) 4 0.2026 d
Mzina Na 0.26305(18) 0.99509(17) -0.42056(12) Uani 0.0148(4) 4 0.0493 d
T1oosi Si -0.50757(4) 0.34108(3) -0.60439(2) Uani 0.00474(7) 4 0.913 d
T1ooal Al -0.50757(4) 0.34108(3) -0.60439(2) Uani 0.00474(7) 4 0.087 d
T1moal Al -0.49990(5) 0.31537(3) -0.38140(3) Uani 0.00542(9) 4 0.7967 d
T1mosi Si -0.49990(5) 0.31537(3) -0.38140(3) Uani 0.00542(9) 4 0.2033 d
T1ozal Al 0.00328(5) 0.16424(3) -0.38934(3) Uani 0.00506(9) 4 0.8802 d
T1ozsi Si 0.00328(5) 0.16424(3) -0.38934(3) Uani 0.00506(9) 4 0.1198 d
T1mzsi Si 0.00510(4) 0.81734(3) -0.38720(2) Uani 0.00477(7) 4 0.9021 d
T1mzal Al 0.00510(4) 0.81734(3) -0.38720(2) Uani 0.00477(7) 4 0.0979 d
T2ooal Al -0.81268(5) 0.61120(3) -0.34277(3) Uani 0.00605(9) 4 0.7672 d
T2oosi Si -0.81268(5) 0.61120(3) -0.34277(3) Uani 0.00605(9) 4 0.2328 d
T2mosi Si -0.82336(4) 0.38124(3) -0.31866(3) Uani 0.00595(8) 4 0.9591 d
T2moal Al -0.82336(4) 0.38124(3) -0.31866(3) Uani 0.00595(8) 4 0.0409 d
T2ozsi Si -0.32145(4) 0.10588(3) -0.34158(3) Uani 0.00631(8) 4 0.9475 d
T2ozal Al -0.32145(4) 0.10588(3) -0.34158(3) Uani 0.00631(8) 4 0.0524 d
T2mzal Al -0.81741(5) 0.37557(3) -0.82353(3) Uani 0.00532(9) 4 0.7777 d
T2mzsi Si -0.81741(5) 0.37557(3) -0.82353(3) Uani 0.00532(9) 4 0.2223 d
Oa1oo O 0.5180(2) -0.37151(18) -0.50714(18) Uani 0.0111(3) 4 0.7016 d
Oa1oi O 0.4899(5) -0.3764(3) -0.5122(4) Uani 0.0065(5) 4 0.2984 d
Oa1zo O -0.01392(11) 0.12548(9) -0.51425(9) Uani 0.0093(2) 4 0.7146 d
Oa1zi O 0.0221(3) 0.1295(3) -0.5054(2) Uani 0.0128(5) 4 0.2854 d
Oa2o O 0.42272(3) 0.00985(2) -0.13969(2) Uani 0.00781(6) 4 1 d
Oa2z O 0.57410(3) -0.00873(2) -0.362291(19) Uani 0.00782(6) 4 1 d
Obooo O 0.3146(4) -0.3981(2) -0.41630(12) Uani 0.0090(3) 4 0.5849 d
Obooi O 0.3276(5) -0.4011(3) -0.39854(17) Uani 0.0087(5) 4 0.4151 d
Obmoo O 0.18081(16) 0.14921(9) -0.14068(7) Uani 0.0109(2) 4 0.5329 d
Obmoi O 0.19909(17) 0.14257(10) -0.11515(8) Uani 0.0100(2) 4 0.4671 d
Obozo O 0.1912(2) -0.10011(15) -0.60245(8) Uani 0.0084(2) 4 0.6253 d
Obozi O 0.2079(4) -0.1029(3) -0.58234(13) Uani 0.0083(4) 4 0.3747 d
Obmzo O 0.18568(11) 0.14455(7) -0.60814(5) Uani 0.01021(16) 4 0.6893 d
Obmzi O 0.1647(3) 0.14858(17) -0.63420(11) Uani 0.0127(4) 4 0.3107 d
Ocmo O 0.49034(4) -0.18117(2) -0.60783(2) Uani 0.01042(7) 4 1 d
Ocmz O -0.00926(4) 0.30867(2) -0.60052(2) Uani 0.01170(7) 4 1 d
Ocoo O 0.51176(4) -0.21901(2) -0.36402(2) Uani 0.00982(7) 4 1 d
Ocoz O 0.48584(4) 0.20586(2) -0.14730(2) Uani 0.01008(7) 4 1 d
Odooo O 0.8149(5) -0.1069(3) -0.1924(3) Uani 0.0089(3) 4 0.5616 d
Odooi O 0.8005(6) -0.1071(4) -0.1831(3) Uani 0.0076(4) 4 0.4384 d
Odmoo O 0.20216(15) -0.13016(10) -0.78679(8) Uani 0.01035(18) 4 0.6656 d
Odmoi O 0.1863(3) -0.13465(19) -0.77093(15) Uani 0.0104(3) 4 0.3344 d
Odozo O 0.2097(2) 0.10441(15) -0.31390(12) Uani 0.0078(2) 4 0.5969 d
Odozi O 0.1942(4) 0.1036(2) -0.30142(18) Uani 0.0084(3) 4 0.4031 d
Odmzo O -0.17891(10) 0.13948(6) -0.71767(5) Uani 0.01184(15) 4 0.7127 d
Odmzi O -0.1983(2) 0.13165(16) -0.70047(13) Uani 0.0110(4) 4 0.2873 d
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 2108238
