Incommensurate density modulation in a Na-rich plagioclase feldspar: <i>Z</i>-contrast imaging and single-crystal X-ray diffraction study
Xu, Huifang; Jin, Shiyun; Noll, Bruce C.; Acta Crystallographica Section B 72 (2016) 904–915; doi:10.1107/S205252061601578X

data_2108010
_publ_section_title
;
 Incommensurate density modulation in a Na-rich plagioclase feldspar:
 <i>Z</i>-contrast imaging and single-crystal X-ray diffraction study
;
_journal_coeditor_code           DK5048
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              904
_journal_page_last               915
_journal_paper_doi               10.1107/S205252061601578X
_journal_volume                  72
_journal_year                    2016
_chemical_compound_source        'Chengde, Hebei, China'
_chemical_formula_analytical     An44Ab52Or4
_chemical_formula_sum            'Al1.44 Ca0.49 Na0.51 O8 Si2.56'
_chemical_formula_weight         270.1
_chemical_name_common            andesine
_space_group_IT_number           ?
_space_group_ssg_name            X-1(\a\b\g)0
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  ?
_symmetry_space_group_name_H-M   ?
_cell_angle_alpha                93.5777(8)
_cell_angle_beta                 116.3090(7)
_cell_angle_gamma                89.593(3)
_cell_formula_units_Z            8
_cell_length_a                   8.1661(3)
_cell_length_b                   12.8545(2)
_cell_length_c                   14.2350(4)
_cell_measurement_temperature    100
_cell_modulation_dimension       1
_cell_volume                     1336.52(7)
_diffrn_ambient_temperature      100
_diffrn_detector                 'PHOTON 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  0.0814
_diffrn_reflns_av_unetI/netI     0.0065
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_index_m_1_max 2
_diffrn_reflns_limit_index_m_1_min -2
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            146201
_diffrn_reflns_theta_full        29.62
_diffrn_reflns_theta_max         29.62
_diffrn_reflns_theta_min         2.13
_diffrn_source                   'Mo Incoatec IuS 3.0 microfocus tube'
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.6848
_exptl_crystal_description       block
_exptl_crystal_F_000             1071
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.053
_refine_ls_extinction_coef       3500(700)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.05
_refine_ls_goodness_of_fit_ref   1.84
_refine_ls_number_constraints    250
_refine_ls_number_parameters     642
_refine_ls_number_reflns         9366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.0493
_refine_ls_shift/su_mean         0.0014
_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          0.1071
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                7205
_reflns_number_total             9366
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5048sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_formula_sum        'Ca0.49 Na0.51 Si2.56 Al1.44 O8'
_cod_database_code               2108010