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_2300619
_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                   4.5622(3)
_cell_length_b                   4.5622(3)
_cell_length_c                   4.5622(3)
_cell_measurement_reflns_used    715
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.2710
_cell_measurement_theta_min      4.2970
_cell_volume                     94.956(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  Pilatus@SNBL
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'ESRF bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68894
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            797
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        24.416
_diffrn_reflns_theta_max         32.269
_diffrn_reflns_theta_min         6.130
_exptl_absorpt_coefficient_mu    12.761
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    5.808
_exptl_crystal_description       block
_exptl_crystal_F_000             156
_refine_diff_density_max         0.959
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.324
_refine_ls_abs_structure_details
;
 Flack x determined using 46 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_coef       0.63(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.336
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.336
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0530P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         0.568
_reflns_Friedel_fraction_full    0.950
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                127
_reflns_number_total             127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            to5136sup1.cif
_cod_data_source_block           MnSi_18keV
_cod_depositor_comments
'Adding full bibliography for 2300619--2300621.cif.'
_cod_original_cell_volume        94.959(19)
_cod_database_code               2300619
_cod_database_fobs_code          2300619
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              21011
_shelx_hkl_checksum              34935