Crystal structure refinement of pseudojohannite, Cu3(OH)2[(UO2)4O4(SO4)2](H2O)12, from the type locality - Jachymov, Czech Republic
Jakub Plasil; Journal of GeoSciences 60 (2015) 123–127; doi:10.3190/jgeosci.190

data_1566264
_publ_section_title
;
 Crystal structure refinement of pseudojohannite,
 Cu3(OH)2[(UO2)4O4(SO4)2](H2O)12, from the type locality - Jachymov, Czech
 Republic
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              123
_journal_page_last               127
_journal_paper_doi               10.3190/jgeosci.190
_journal_volume                  60
_journal_year                    2015
_chemical_absolute_configuration .
_chemical_formula_sum            'Cu3 H26 O34 S2 U4'
_chemical_formula_weight         1777.07
_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                72.103(6)
_cell_angle_beta                 70.512(5)
_cell_angle_gamma                76.070(5)
_cell_formula_units_Z            1
_cell_length_a                   8.6653(4)
_cell_length_b                   8.8499(5)
_cell_length_c                   9.9908(6)
_cell_measurement_reflns_used    2818
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      3.05
_cell_volume                     679.12(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.82
_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  0.0418
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4779
_diffrn_reflns_theta_full        26.78
_diffrn_reflns_theta_max         29.51
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    26.344
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    4.3451
_exptl_crystal_description
;
;
_exptl_crystal_F_000             759
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.021
_refine_diff_density_max         1.71
_refine_diff_density_min         -2.81
_refine_ls_extinction_coef       210(30)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.30
_refine_ls_goodness_of_fit_ref   1.23
_refine_ls_number_constraints    0
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.0090
_refine_ls_shift/su_mean         0.0005
_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          0.0818
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                2072
_reflns_number_total             2550
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jgeosci.190_plasil_supplement.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Cu3 O34 S2 U4 H26'
_cod_database_code               1566264