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_2300620
_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            'Mn Si'
_chemical_formula_weight         83.03
_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'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.56620(10)
_cell_length_b                   4.56620(10)
_cell_length_c                   4.56620(10)
_cell_measurement_reflns_used    14604
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.8920
_cell_measurement_theta_min      1.9880
_cell_volume                     95.206(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Huber \c at ID11@ESRF'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_wavelength     0.158
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12145
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        5.440
_diffrn_reflns_theta_max         15.212
_diffrn_reflns_theta_min         1.717
_exptl_absorpt_coefficient_mu    0.255
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    5.793
_exptl_crystal_description       block
_exptl_crystal_F_000             156
_refine_diff_density_max         0.592
_refine_diff_density_min         -1.392
_refine_diff_density_rms         0.275
_refine_ls_abs_structure_details
;
 Flack x determined using 529 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         12145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0146
_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^)+(0.0218P)^2^+0.0116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0374
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                11972
_reflns_number_total             12145
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            to5136sup1.cif
_cod_data_source_block           MnSi_78keV
_cod_depositor_comments
'Adding full bibliography for 2300619--2300621.cif.'
_cod_original_cell_volume        95.206(6)
_cod_database_code               2300620
_cod_database_fobs_code          2300620
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              53719
_shelx_hkl_checksum              91008