Crystal structure of Cs~2~[Th(NO~3~)~6~]
Woidy, Patrick; Kraus, Florian; Acta Crystallographica Section E 70 (2014) 98–100; doi:10.1107/S1600536814015876

data_2239798
_publ_section_title
;
 Crystal structure of Cs~2~[Th(NO~3~)~6~]
;
_journal_coeditor_code           WM5033
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              98
_journal_page_last               100
_journal_paper_doi               10.1107/S1600536814015876
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Cs2 [Th (N O3)6]'
_chemical_formula_moiety         '2(Cs +), N6 O18 Th 2-'
_chemical_formula_sum            'Cs2 N6 O18 Th'
_chemical_formula_weight         869.92
_chemical_name_common            'dicaesium thorium nitrate'
_chemical_name_systematic
;
Dicaesium hexanitratothorate(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'IUCr SHELXL97-template, publCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 120.631(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1259(14)
_cell_length_b                   7.1873(12)
_cell_length_c                   15.583(3)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      35.9974
_cell_measurement_theta_min      2.9133
_cell_volume                     783.1(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2008)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg, 2012)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008) and
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>, 2011)
;
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31379
_diffrn_reflns_theta_full        36.18
_diffrn_reflns_theta_max         36.18
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    14.216
_exptl_absorpt_correction_T_max  0.4979
_exptl_absorpt_correction_T_min  0.3744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.144
_refine_diff_density_min         -1.346
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0213P)^2^+0.6529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0471
_reflns_number_gt                2913
_reflns_number_total             3684
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5033sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        783.1(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239798
_cod_database_fobs_code          2239798