CaCu1.424Fe0.576Si2
Dai, Yangkun; Liu, Yibo; Mihalkovic, Marek; Wen, Bin; Zhang, Lifeng; Fan, Changzeng; IUCrData 10 (2025) x250325–; doi:10.1107/S2414314625003256

data_1574421
_publ_section_title
;
 CaCu1.424Fe0.576Si2
;
_journal_coeditor_code           BT4168
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x250325
_journal_paper_doi               10.1107/S2414314625003256
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          'Ca Cu1.42 Fe0.58 Si2'
_chemical_formula_moiety         'Ca Cu1.42 Fe0.58 Si2'
_chemical_formula_sum            'Ca Cu1.42 Fe0.58 Si2'
_chemical_formula_weight         218.91
_chemical_name_systematic
;
Calcium copper iron disilicide
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.041(3)
_cell_length_b                   4.041(3)
_cell_length_c                   10.010(9)
_cell_measurement_reflns_used    452
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      4.07
_cell_volume                     163.5(2)
_computing_cell_refinement
;
APEX5 (Bruker, 2023)
;
_computing_data_collection
;
APEX5 (Bruker, 2023)
;
_computing_data_reduction
;
APEX5 and SAINT (Bruker, 2023)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2017)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_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  0.0970
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            707
_diffrn_reflns_theta_full        24.717
_diffrn_reflns_theta_max         24.717
_diffrn_reflns_theta_min         4.072
_exptl_absorpt_coefficient_mu    13.821
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3831
_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    4.448
_exptl_crystal_description       lump
_exptl_crystal_F_000             209
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.049
_refine_diff_density_min         -1.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         60
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.288
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0711
_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^)+(0.0957P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                46
_reflns_number_total             60
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4168.cif
_cod_data_source_block           I
_cod_original_cell_volume        163.5(3)
_cod_database_code               1574421
_shelx_hkl_checksum              56508
_shelx_res_checksum              80979