Combined X-ray and neutron single-crystal diffraction in diamond anvil cells
Grzechnik, Andrzej; Meven, Martin; Paulmann, Carsten; Friese, Karen; Journal of Applied Crystallography 53 (2020) 9–14; doi:10.1107/S1600576719014201

data_2300663
_publ_section_title
;
 Combined X-ray and neutron single-crystal diffraction in diamond anvil
 cells
;
_journal_coeditor_code           PD5113SUP1
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              9
_journal_page_last               14
_journal_paper_doi               10.1107/S1600576719014201
_journal_volume                  53
_journal_year                    2020
_chemical_formula_sum            'Fe4 Mn Si3'
_chemical_formula_weight         362.6
_space_group_IT_number           193
_space_group_name_Hall           '-P 6c 2'
_space_group_name_H-M_alt        'P 63/m c m'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      193
_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                   6.7705(6)
_cell_length_b                   6.7705(6)
_cell_length_c                   4.7044(2)
_cell_measurement_reflns_used    679
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.92
_cell_measurement_theta_min      3.02
_cell_volume                     186.76(2)
_diffrn_ambient_temperature      293
_diffrn_detector                 'position sensitive detector'
_diffrn_measured_fraction_theta_full 0.62
_diffrn_measured_fraction_theta_max 0.55
_diffrn_measurement_device_type  'Huber 4-circle diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.17
_diffrn_reflns_av_R_equivalents  0.226
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            56
_diffrn_reflns_theta_full        20.23
_diffrn_reflns_theta_max         32.45
_diffrn_reflns_theta_min         5.73
_diffrn_source                   neutron
_exptl_absorpt_coefficient_mu    0.017
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.4478
_exptl_crystal_description       irregular
_exptl_crystal_F_000             96.467
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.4
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    7.54
_refine_ls_goodness_of_fit_ref   3.70
_refine_ls_number_constraints    1
_refine_ls_number_parameters     12
_refine_ls_number_reflns         22
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_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          0.0692
_refine_ls_wR_factor_ref         0.0718
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_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            pd5113sup1.cif
_cod_data_source_block           neutron
_cod_depositor_comments
'Adding full bibliography for 2300663--2300664.cif.'
_cod_original_sg_symbol_Hall     '-P 6c;-2'
_cod_original_formula_sum        'Fe4 Mn1 Si3'
_cod_database_code               2300663
_cod_database_fobs_code          2300663