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_2108244
_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        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/(\s^2^(I)+0.0016I^2^)
_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>3\s(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
_cod_database_fobs_code 2108244