The Rb analogue of grimselite, Rb~6~Na~2~[(UO~2~)(CO~3~)~3~]~2~(H~2~O)
Hughes Kubatko, Karrie-Ann; Burns, Peter C.; Acta Crystallographica Section C 60 (2004) i25–i26; doi:10.1107/S0108270103028312

data_2013740
_publ_section_title
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 The Rb analogue of grimselite, Rb~6~Na~2~[(UO~2~)(CO~3~)~3~]~2~(H~2~O)
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i25
_journal_page_last               i26
_journal_paper_doi               10.1107/S0108270103028312
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Rb3 Na [(U O2) (C O3)3] 0.5(H2 O)'
_chemical_formula_moiety         'C3 O11 U, 0.5(H2 O), 3(Rb), Na'
_chemical_formula_sum            'C3 H Na O11.5 Rb3 U'
_chemical_formula_weight         738.47
_chemical_name_common            'rubidium grimselite'
_chemical_name_systematic        'rubidium sodium uranyl tricarbonate hydrate'
_space_group_IT_number           190
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_audit_creation_method           'SHELXL97 and WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.4316(7)
_cell_length_b                   9.4316(7)
_cell_length_c                   8.3595(8)
_cell_measurement_reflns_used    1623
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      33.79
_cell_measurement_theta_min      3.34
_cell_volume                     643.99(9)
_computing_cell_refinement       'SAINT-NT (Bruker, 2000)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  'SHELXTL-NT and WinGX (Farrugia, 1999)'
_computing_structure_refinement  SHELXTL-NT
_computing_structure_solution    'SHELXTL-NT (Bruker, 1998)'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12787
_diffrn_reflns_theta_full        34.57
_diffrn_reflns_theta_max         34.57
_diffrn_reflns_theta_min         2.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.95
_exptl_absorpt_correction_T_max  0.056
_exptl_absorpt_correction_T_min  0.044
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via \y-scan (SHELXTL-NT; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.808
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       anhedral
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.04
_refine_diff_density_min         -1.69
_refine_ls_abs_structure_details 'Flack (1983), with 407 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_coef       0.044(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL-NT (Bruker, 1998)'
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.052P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.085
_reflns_number_gt                787
_reflns_number_total             958
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1032.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

2023-05-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_formula_sum            'C6 H2 Na2 O23 Rb6 U2'
_cod_original_formula_weight         1476.94
_cod_original_formula_moiety         '2(C3 O11 U), 2(H), O, 6(Rb), 2(Na)'
_cod_original_formula_iupac          'Rb6 Na2 [(U O2) (C O3)3]2 (H2 O)'
_cod_original_formula_units_Z            1
_cod_database_code               2013740
_cod_database_fobs_code          2013740