A note on the molecular water content in uranyl carbonate mineral andersonite
Jakub Plasil; Jiri Cejka; Journal of GeoSciences 60 (2015) 181–187; doi:10.3190/jgeosci.193

data_1566262
_publ_section_title
;
 A note on the molecular water content in uranyl carbonate mineral
 andersonite
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              181
_journal_page_last               187
_journal_paper_doi               10.3190/jgeosci.193
_journal_volume                  60
_journal_year                    2015
_chemical_absolute_configuration .
_chemical_formula_sum            'C3 H10.492 Ca Na2 O16.246 U'
_chemical_formula_weight         630.62
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   17.8589(6)
_cell_length_b                   17.8589(6)
_cell_length_c                   23.6935(8)
_cell_measurement_reflns_used    11914
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      3.12
_cell_volume                     6544.4(4)
_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      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3745
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-circle 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  0.1683
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28237
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.77
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.659
_exptl_absorpt_correction_T_max  0.3786
_exptl_absorpt_correction_T_min  0.1653
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    2.8319
_exptl_crystal_description
;
;
_exptl_crystal_F_000             5088
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.18
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_number_constraints    0
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1879
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.0382
_refine_ls_shift/su_mean         0.0027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0028387583I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                1657
_reflns_number_total             1879
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jgeosci.193_plasil_andersonite_final.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-R 3;-2"'
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'C3 Ca1 Na2 O16.246 H10.492 U1'
_cod_database_code               1566262