New Crystal-Structure Data on Bohuslavite, Fe3+4(PO4)3(SO4)(OH)(H2O)10·nH2O
Mauro, Daniela; Biagioni, Cristian; Minerals 13 (2023) 286–; doi:10.3390/min13020286

data_1568598
_publ_section_title
;
 New Crystal-Structure Data on Bohuslavite,
 Fe3+4(PO4)3(SO4)(OH)(H2O)10&#x00B7;nH2O
;
_journal_issue                   2
_journal_name_full               Minerals
_journal_page_first              286
_journal_paper_doi               10.3390/min13020286
_journal_volume                  13
_journal_year                    2023
_chemical_compound_source        'Buca della Vena mine, Italy'
_chemical_formula_sum            'Fe16 O128 P12 S4'
_chemical_formula_weight         3441.48
_chemical_name_mineral           bohuslavite
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                92.345(6)
_cell_angle_beta                 90.153(8)
_cell_angle_gamma                120.34(3)
_cell_formula_units_Z            1
_cell_length_a                   13.3722(15)
_cell_length_b                   13.3488(18)
_cell_length_c                   21.585(3)
_cell_measurement_reflns_used    9463
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.525
_cell_volume                     3321.3(13)
_computing_cell_refinement       'Apex4 (Bruker AXS Inc., 2022)'
_computing_data_collection       'Apex4 (Bruker AXS Inc., 2022)'
_computing_data_reduction        'Apex4 (Bruker AXS Inc., 2022)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            107166
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.862
_diffrn_reflns_theta_min         1.977
_diffrn_source                   micro-focus
_exptl_absorpt_coefficient_mu    2.019
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            lilac
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'tabular pseudo-hexagonal'
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         4.688
_refine_diff_density_min         -2.040
_refine_diff_density_rms         0.382
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(6)
_refine_ls_extinction_coef       0.028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         29739
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1968
_refine_ls_R_factor_gt           0.1498
_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^)+(0.2468P)^2^+55.8200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4013
_refine_ls_wR_factor_ref         0.4527
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                19578
_reflns_number_total             29739
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            minerals-2210187-supplementary.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3321.2(11)
_cod_database_code               1568598
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              21550
_shelx_hkl_checksum              20485