Single-crystal neutron diffraction in diamond anvil cells with hot neutrons
Grzechnik, Andrzej; Meven, Martin; Friese, Karen; Journal of Applied Crystallography 51 (2018) 351–356; doi:10.1107/S1600576718000997

data_2300633
_publ_section_title
;
 Single-crystal neutron diffraction in diamond anvil cells with hot
 neutrons
;
_journal_coeditor_code           PD5100
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              351
_journal_page_last               356
_journal_paper_doi               10.1107/S1600576718000997
_journal_volume                  51
_journal_year                    2018
_chemical_formula_sum            'Fe4 Mn Si3'
_chemical_formula_weight         362.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.800(10)
_cell_length_b                   6.800(10)
_cell_length_c                   4.75(4)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293
_cell_measurement_theta_max      36
_cell_measurement_theta_min      33
_cell_volume                     190.2(16)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.76
_diffrn_measured_fraction_theta_max 0.63
_diffrn_measurement_device       'Huber diffractometer'
_diffrn_measurement_device_type  4-circle
_diffrn_measurement_method       omega
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     1.17
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            831
_diffrn_reflns_theta_full        39.34
_diffrn_reflns_theta_max         48.68
_diffrn_reflns_theta_min         5.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.016
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.3306
_exptl_crystal_description       0.2
_exptl_crystal_F_000             95.315
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.9
_refine_diff_density_max         2.66
_refine_diff_density_min         -2.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.15
_refine_ls_number_constraints    0
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_refine_ls_number_reflns         60
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                52
_reflns_number_total             60
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            pd5100sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 6c;-2'
_cod_original_formula_sum        'Fe4 Mn1 Si3'
_cod_database_code               2300633
_cod_database_fobs_code 2300633