Jezekite, Na8[(UO2)(CO3)3](SO4)2 . 3H2O, a new uranyl mineral from Jachymov, Czech Republic
Jakub Plasil; Jan Hlousek; Anatoly V. Kasatkin; Dmitry I. Belakovskiy; Jiri Cejka; Dmitry Chernyshov; Journal of GeoSciences 60 (2015) 259–267; doi:10.3190/jgeosci.203

data_1566261
_publ_section_title
;
 Jezekite, Na8[(UO2)(CO3)3](SO4)2 . 3H2O, a new uranyl mineral from
 Jachymov, Czech Republic
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              259
_journal_page_last               267
_journal_paper_doi               10.3190/jgeosci.203
_journal_volume                  60
_journal_year                    2015
_chemical_formula_sum            'C3 Na8 O22 S2 U'
_chemical_formula_weight         874.1
_space_group_IT_number           189
_space_group_name_Hall           'P -6 -2'
_space_group_name_H-M_alt        'P -6 2 m'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      189
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.0664(12)
_cell_length_b                   9.0664(12)
_cell_length_c                   6.9110(6)
_cell_measurement_reflns_used    1403
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      3.91
_cell_volume                     491.97(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_diffrn_ambient_temperature      302
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_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  0.1157
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3392
_diffrn_reflns_theta_full        29.06
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.749
_exptl_absorpt_correction_T_max  15.5328
_exptl_absorpt_correction_T_min  0.5263
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    2.9503
_exptl_crystal_description
;
;
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.019
_refine_diff_density_max         1.46
_refine_diff_density_min         -1.37
_refine_ls_abs_structure_details
'  165 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.43
_refine_ls_goodness_of_fit_ref   1.41
_refine_ls_number_constraints    0
_refine_ls_number_parameters     38
_refine_ls_number_reflns         444
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.0270
_refine_ls_shift/su_mean         0.0025
_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          0.0832
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                420
_reflns_number_total             444
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jgeosci.203_plasil_supplement.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P -6;-2'
_cod_original_formula_sum        'C3 Na8 O22 S2 U1'
_cod_database_code               1566261