Iron in Nepheline: Crystal Chemical Features and Petrological Applications
Mikhailova, Julia A.; Aksenov, Sergey M.; Pakhomovsky, Yakov A.; Moine, Bertrand N.; Dusséaux, Camille; Vaitieva, Yulia A.; Voronin, Mikhail; Minerals 12 (2022) 1257–; doi:10.3390/min12101257

data_1567910
_publ_section_title
;
 Iron in Nepheline: Crystal Chemical Features and Petrological
 Applications
;
_journal_issue                   10
_journal_name_full               Minerals
_journal_page_first              1257
_journal_paper_doi               10.3390/min12101257
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'Al3.71 K0.842 Na2.868 O16 Si4.29'
_chemical_formula_weight         575.4
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.0020(3)
_cell_length_b                   10.0020(3)
_cell_length_c                   8.3831(2)
_cell_measurement_reflns_used    8368
_cell_measurement_temperature    293
_cell_measurement_theta_max      33.15
_cell_measurement_theta_min      3.38
_cell_volume                     726.29(4)
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.91
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_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  0.0163
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8368
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         3.38
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.078
_exptl_crystal_density_diffrn    2.6313
_exptl_crystal_description       'anhedral grain'
_exptl_crystal_F_000             561
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_details '  711 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.64(10)
_refine_ls_extinction_coef       100(300)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.29
_refine_ls_goodness_of_fit_ref   1.27
_refine_ls_number_constraints    13
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1602
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.0163
_refine_ls_shift/su_mean         0.0042
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0328
_refine_ls_wR_factor_ref         0.0334
_reflns_number_gt                1510
_reflns_number_total             1602
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            Aks_LV-335.cif
_cod_data_source_block           LV-335E
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/MDPI/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1567910