Ti4Fe2C0.82O0.18
Liu, Huizi; Fan, Changzeng; Wen, Bin; Zhang, Lifeng; IUCrData 9 (2024) x240890–; doi:10.1107/S2414314624008903

data_1572725
_publ_section_title
;
 Ti4Fe2C0.82O0.18
;
_journal_coeditor_code           WM5714
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x240890
_journal_paper_doi               10.1107/S2414314624008903
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'Ti4 Fe2 C0.82 O0.18'
_chemical_formula_sum            'C0.82 Fe2 O0.18 Ti4'
_chemical_formula_weight         316.02
_chemical_name_systematic
;
Tetratitanium diiron carbide oxide
;
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   11.323(4)
_cell_length_b                   11.323(4)
_cell_length_c                   11.323(4)
_cell_measurement_reflns_used    1378
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      3.12
_cell_volume                     1451.7(9)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2017)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1554
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5363
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.192
_diffrn_reflns_theta_min         3.116
_exptl_absorpt_coefficient_mu    15.911
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    5.784
_exptl_crystal_description       lump
_exptl_crystal_F_000             2342
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.832
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0218
_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^)+(0.0069P)^2^+29.2966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0371
_refine_ls_wR_factor_ref         0.0399
_reflns_number_gt                82
_reflns_number_total             102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5714.cif
_cod_data_source_block           I
_cod_original_cell_volume        1451.6(3)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Ti4 Fe2 C0.82 O0.18'
_cod_database_code               1572725
_shelx_hkl_checksum              42050
_shelx_res_checksum              93244