Crystal structure of baryte from Mine du Pradet (France)
Paulsen, Christian; Galéa-Clolus, Valérie; Pöttgen, Rainer; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 611–613; doi:10.1515/ncrs-2023-0117

data_8107510
_publ_section_title
;
 Crystal structure of baryte from Mine du Pradet (France)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              611
_journal_page_last               613
_journal_paper_doi               10.1515/ncrs-2023-0117
_journal_volume                  238
_journal_year                    2023
_chemical_absolute_configuration .
_chemical_formula_sum            'Ba O4 S'
_chemical_formula_weight         233.4
_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                   8.8806(8)
_cell_length_b                   5.4539(5)
_cell_length_c                   7.1570(7)
_cell_measurement_temperature    293
_cell_volume                     346.64(6)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.019
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4105
_diffrn_reflns_theta_full        33.36
_diffrn_reflns_theta_max         33.36
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    11.9
_exptl_crystal_density_diffrn    4.47
_exptl_crystal_description       'colorless platelets'
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.83
_refine_ls_extinction_coef       660(30)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.07
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_number_constraints    0
_refine_ls_number_parameters     35
_refine_ls_number_reflns         729
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0141
_refine_ls_shift/su_max          0.0015
_refine_ls_shift/su_mean         0.0001
_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          0.0315
_refine_ls_wR_factor_ref         0.0329
_reflns_number_gt                559
_reflns_number_total             729
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            suppl_j_ncrs-2023-0117_suppl.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_Hall     '-P -2xabc;-2yb;-2zac'
_cod_original_formula_sum        'Ba1 O4 S1'
_cod_database_code               8107510