Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study
Jin, Shiyun; Wang, Xiaoping; Xu, Huifang; Acta Crystallographica Section B 74 (2018) –; doi:10.1107/S2052520618003219

data_2108234
_publ_section_title
;
 Revisiting the <i>I</i>{\/overline <b>1</b>} 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                 'Anger camera modules'
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.82
_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     0.1322
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24954
_diffrn_reflns_theta_full        14.12
_diffrn_reflns_theta_max         31.11
_diffrn_reflns_theta_min         1.8
_diffrn_source                   'Oak Ridge National Laboratory'
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.718
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1083
_exptl_crystal_size_max          2
_exptl_crystal_size_mid          2
_exptl_crystal_size_min          2
_exptl_crystal_size_rad          2
_refine_diff_density_max         1.40
_refine_diff_density_min         -1.22
_refine_ls_extinction_coef       154(3)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.28
_refine_ls_goodness_of_fit_ref   1.28
_refine_ls_number_constraints    119
_refine_ls_number_parameters     364
_refine_ls_number_reflns         24954
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.1523
_refine_ls_shift/su_mean         0.0085
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.1940
_reflns_number_gt                22256
_reflns_number_total             24954
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5063sup1.cif
_cod_data_source_block           Lake_Co._neutron_split_oxygen
_cod_original_sg_symbol_Hall     -I
_cod_original_sg_symbol_H-M      I-1
_cod_database_code               2108234
_cod_database_fobs_code 2108234