Bluelizardite, Na7(UO2)(SO4)4Cl(H2O)2, a new uranyl sulfate mineral from the Blue Lizard mine, San Juan County, Utah, USA
Jakub Plasil; Anthony R. Kampf; Anatoly V. Kasatkin; Joe Marty; Journal of GeoSciences 59 (2014) 145–158; doi:10.3190/jgeosci.159

data_1566328
_publ_section_title
;
 Bluelizardite, Na7(UO2)(SO4)4Cl(H2O)2, a new uranyl sulfate mineral from
 the Blue Lizard mine, San Juan County, Utah, USA
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              145
_journal_page_last               158
_journal_paper_doi               10.3190/jgeosci.159
_journal_volume                  59
_journal_year                    2014
_chemical_absolute_configuration .
_chemical_formula_sum            'Cl H4 Na7 O20 S4 U'
_chemical_formula_weight         886.7
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.913(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.1507(6)
_cell_length_b                   5.3469(12)
_cell_length_c                   34.6711(9)
_cell_measurement_reflns_used    13395
_cell_measurement_temperature    320.00(10)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      3.56
_cell_volume                     3788.9(9)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_diffrn_ambient_temperature      320
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.9
_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         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            24440
_diffrn_reflns_theta_full        27.76
_diffrn_reflns_theta_max         29.41
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    9.411
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    3.1077
_exptl_crystal_description
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;
_exptl_crystal_F_000             3312
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.17
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    4
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4715
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          0.0044
_refine_ls_shift/su_mean         0.0003
_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          0.0383
_refine_ls_wR_factor_ref         0.0398
_reflns_number_gt                4268
_reflns_number_total             4715
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jgeosci.159_plasil_bluelizardite.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_site_symmetry_mutiplicity' was replaced with
'_atom_site_site_symmetry_multiplicity' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        3788.91(17)
_cod_original_formula_sum        'Cl1 H4 Na7 O20 S4 U1'
_cod_database_code               1566328