Bouskaite, a new molybdenyl-hydrogensulfate mineral, (MoO2)2O(SO3OH)2(H2O)2 . 2H2O, from the Lill mine, Pribram ore area, Czech Republic
Jiri Sejkora; Ian E. Grey; Anthony R. Kampf; Jakub Plasil; Pavel Skacha; Journal of GeoSciences 64 (2019) 197–205; doi:10.3190/jgeosci.287

data_1566236
_publ_section_title
;
 Bouskaite, a new molybdenyl-hydrogensulfate mineral,
 (MoO2)2O(SO3OH)2(H2O)2 . 2H2O, from the Lill mine, Pribram ore area,
 Czech Republic
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              197
_journal_page_last               205
_journal_paper_doi               10.3190/jgeosci.287
_journal_volume                  64
_journal_year                    2019
_chemical_absolute_configuration .
_chemical_formula_sum            'H10 Mo2 O17 S2'
_chemical_formula_weight         538.1
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.430(10)
_cell_angle_beta                 100.05(2)
_cell_angle_gamma                89.960(10)
_cell_formula_units_Z            2
_cell_length_a                   5.581(3)
_cell_length_b                   9.5720(10)
_cell_length_c                   14.425(4)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    100
_cell_measurement_theta_max      59.0
_cell_measurement_theta_min      6.0
_cell_volume                     752.2(5)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.79
_diffrn_measured_fraction_theta_max 0.6
_diffrn_measurement_device       'Area detector'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchroron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1218
_diffrn_reflns_av_unetI/netI     0.1977
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8412
_diffrn_reflns_theta_full        14.1
_diffrn_reflns_theta_max         32.1
_diffrn_reflns_theta_min         1.45
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    2.027
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.3756
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.94
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.29
_refine_ls_goodness_of_fit_ref   1.82
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     85
_refine_ls_number_reflns         951
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1728
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.0703
_refine_ls_shift/su_mean         0.0211
_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          0.0963
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                492
_reflns_number_total             951
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jgeosci.287_bouskaite.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_database_code               1566236