Linekite, K2Ca3[(UO2)(CO3)3]2 . 8H2O, a new uranyl carbonate mineral from Jachymov, Czech Republic
Jakub Plasil; Jiri Cejka; Jiri Sejkora; Jan Hlousek; Radek Skoda; Milan Novak; Michal Dusek; Ivana Cisarova; Ivan Nemec; Jana Ederova; Journal of GeoSciences 62 (2017) 201–213; doi:10.3190/jgeosci.241

data_1566255
_publ_section_title
;
 Linekite, K2Ca3[(UO2)(CO3)3]2 . 8H2O, a new uranyl carbonate mineral from
 Jachymov, Czech Republic
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              201
_journal_page_last               213
_journal_paper_doi               10.3190/jgeosci.241
_journal_volume                  62
_journal_year                    2017
_chemical_absolute_configuration .
_chemical_formula_sum            'C6 H0 Ca3 K1.952 Na0 O29.167 U2'
_chemical_formula_weight         1211.3
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.0069(5)
_cell_length_b                   18.0273(5)
_cell_length_c                   18.3374(5)
_cell_measurement_reflns_used    10220
_cell_measurement_temperature    300.0(10)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      3.26
_cell_volume                     5622.0(3)
_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      300
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_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  0.0459
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34219
_diffrn_reflns_theta_full        27.7
_diffrn_reflns_theta_max         28.4
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    12.42
_exptl_absorpt_correction_T_max  0.344
_exptl_absorpt_correction_T_min  0.097
_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            green
_exptl_crystal_density_diffrn    2.8613
_exptl_crystal_description       tabular
_exptl_crystal_F_000             4403
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.108
_refine_diff_density_max         3.00
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.82
_refine_ls_goodness_of_fit_ref   1.64
_refine_ls_number_constraints    6
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.0405
_refine_ls_shift/su_mean         0.0016
_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          0.0783
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                4468
_reflns_number_total             6179
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jgeosci.241_linekite_final.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P -2xabc;-2yabc;-2z'
_cod_database_code               1566255