Probing structural chirality with high-energy synchrotron radiation
Dyadkin, Vadim; Wright, Jon; Pattison, Philip; Chernyshov, Dmitry; Journal of Applied Crystallography 49 (2016) 918–922; doi:10.1107/S1600576716006282

data_2300621
_publ_section_title
;
 Probing structural chirality with high-energy synchrotron radiation
;
_journal_coeditor_code           TO5136SUP1
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              918
_journal_page_last               922
_journal_paper_doi               10.1107/S1600576716006282
_journal_volume                  49
_journal_year                    2016
_chemical_formula_sum            'Co0.3 Fe0.7 Si'
_chemical_formula_weight         84.86
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
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_audit_update_record
;
2016-01-21 # Formatted by publCIF

;
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_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      19.6120
_cell_measurement_theta_min      1.7120
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Huber \c at ID11@ESRF'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_wavelength     0.190
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        6.546
_diffrn_reflns_theta_max         19.662
_diffrn_reflns_theta_min         1.721
_exptl_absorpt_coefficient_mu    0.477
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    6.298
_exptl_crystal_description       block
_exptl_crystal_F_000             161
_refine_diff_density_max         0.986
_refine_diff_density_min         -2.261
_refine_diff_density_rms         0.231
_refine_ls_abs_structure_details
;
 Flack x determined using 509 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         8860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0331P)^2^+0.1327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0617
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.851
_reflns_number_gt                8781
_reflns_number_total             8860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            to5136sup1.cif
_cod_data_source_block           FeCoSi_65keV
_cod_depositor_comments
'Adding full bibliography for 2300619--2300621.cif.'
_cod_original_cell_volume        89.51(3)
_cod_original_formula_sum        'Co0.30 Fe0.70 Si'
_cod_database_code               2300621
_cod_database_fobs_code          2300621
_publcif_datablock.id            {e91cbd34-598a-48bc-acaa-bbe466f08cee}
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              11389
_shelx_hkl_checksum              39283
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n