Stabilization of the Ti3Co5B2-type structure for Ti3−Si Ru5B2 through Si‒Ti substitution
Xie, Weiwei; Fuccillo, M.K.; Phelan, B.F.; Luo, H.; Cava, R.J.; Journal of Solid State Chemistry 227 (2015) 92–97; doi:10.1016/j.jssc.2015.03.029

data_1561909
_publ_section_title
;
 Stabilization of the Ti3Co5B2-type structure for Ti3&#x2212;Si Ru5B2
 through Si--Ti substitution
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              92
_journal_page_last               97
_journal_paper_doi               10.1016/j.jssc.2015.03.029
_journal_volume                  227
_journal_year                    2015
_chemical_formula_sum            'B2 Ru5 Si0.9 Ti2.11'
_chemical_formula_weight         652.94
_space_group_crystal_system      tetragonal
_space_group_IT_number           127
_space_group_name_Hall           '-P 4 2ab'
_space_group_name_H-M_alt        'P 4/m b m'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1081(7)
_cell_length_b                   9.1081(7)
_cell_length_c                   2.9522(2)
_cell_measurement_reflns_used    1284
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      3.16
_cell_volume                     244.91(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            1354
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.240
_diffrn_reflns_theta_min         3.163
_exptl_absorpt_coefficient_mu    18.298
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5828
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Metallic
_exptl_crystal_density_diffrn    8.854
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.073(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.372
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0139
_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^)+1.4636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0312
_refine_ls_wR_factor_ref         0.0313
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                195
_reflns_number_total             196
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2015-227-92.cif
_cod_data_source_block           mo_wei021a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'Not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        244.91(4)
_cod_original_formula_sum        'B2 Ru5 Si0.90 Ti2.11'
_cod_database_code               1561909
_shelxl_version_number           2013-4
_shelx_res_checksum              54185
_shelx_hkl_checksum              64323