Structure and properties of Na~5~FeSi~4~O~12~ crystallized from 5Na~2~O‒Fe~2~O~3~‒8SiO~2~ glass
Ahmadzadeh, Mostafa; Olds, Travis A.; Scrimshire, Alex; Bingham, Paul A.; McCloy, John S.; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618014353

data_2021332
_publ_section_title
;
 Structure and properties of Na~5~FeSi~4~O~12~ crystallized from
 5Na~2~O--Fe~2~O~3~--8SiO~2~ glass
;
_journal_coeditor_code           FN3279
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618014353
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Na5 Fe Si4 O12'
_chemical_formula_moiety         'Na5 Fe Si4 O12'
_chemical_formula_sum            'Fe Na4.96 O12 Si4'
_chemical_formula_weight         474.27
_chemical_name_systematic
;
Pentasodium iron(III) silicate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   21.418(3)
_cell_length_b                   21.418(3)
_cell_length_c                   12.2911(18)
_cell_measurement_reflns_used    4854
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.67
_cell_measurement_theta_min      3.29
_cell_volume                     4882.9(12)
_computing_cell_refinement
;
APEX2 (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
APEX2 (Bruker, 2014) and <i>SAINT</i> (Bruker, 2014)
;
_computing_molecular_graphics
;
CrystalMaker (CrystalMaker, 2018)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEXII three-circle'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15291
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         3.295
_diffrn_source                   'X-ray tube'
_exptl_absorpt_coefficient_mu    2.100
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'red orange'
_exptl_crystal_density_diffrn    2.903
_exptl_crystal_description       plate
_exptl_crystal_F_000             4186
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0220P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0458
_reflns_number_gt                892
_reflns_number_total             1108
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3279sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4883.0(16)
_cod_database_code               2021332
_shelx_hkl_checksum              20657
_shelx_res_checksum              59839
_shelxl_version_number           .2013
_cod_database_fobs_code 2021332