Crystal growth of ternary metal sulfides from an open melt: Ba2MnS3
Moore, Benjamin J.; Cui, Z. X.; Liu, Y.; Gutmann, Matthias J.; Teather, E. N.; Orlandi, Fabio; Balz, Christian; Manuel, Pascal; Perry, R. S.; CrystEngComm 26 (2024) 1444–1452; doi:10.1039/D3CE00977G

data_7248137
_publ_section_title
;
 Crystal growth of ternary metal sulfides from an open melt: Ba2MnS3
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1444
_journal_page_last               1452
_journal_paper_doi               10.1039/D3CE00977G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'Ba2 Mn S3'
_chemical_formula_weight         425.8
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.88960(10)
_cell_length_b                   4.33630(10)
_cell_length_c                   17.2210(2)
_cell_measurement_temperature    293
_cell_volume                     663.835(19)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.93
_diffrn_measured_fraction_theta_max 0.21
_diffrn_measurement_device_type  SXD
_diffrn_measurement_method       'time-of-flight LAUE'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.41-7.44
_diffrn_reflns_av_unetI/netI     0.1302
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            4616
_diffrn_reflns_theta_full        16.48
_diffrn_reflns_theta_max         77.18
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    0
_exptl_crystal_density_diffrn    4.260
_exptl_crystal_description       '300 K neutron crystal'
_exptl_crystal_F_000             59.804
_refine_ls_extinction_coef       8.4(3)
_refine_ls_extinction_method     'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.91
_refine_ls_goodness_of_fit_ref   1.91
_refine_ls_number_constraints    0
_refine_ls_number_parameters     42
_refine_ls_number_reflns         3724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.0161
_refine_ls_shift/su_mean         0.0018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                3724
_reflns_number_total             4616
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d3ce00977g2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7248137--7248138.cif.'
_cod_original_sg_symbol_Hall     '-P -2xabc;-2yb;-2zac'
_cod_original_formula_sum        'Ba2 Mn1 S3'
_cod_database_code               7248137