Unexpected Structural Complexity in Cesium Thorium Molybdates
Xiao, Bin; Dellen, Jakob; Schlenz, Hartmut; Bosbach, Dirk; Suleimanov, Evgeny V.; Alekseev, Evgeny V.; Crystal Growth & Design 14 (2014) 2677–; doi:10.1021/cg500418e

data_4510527
_publ_section_title
;
 Unexpected Structural Complexity in Cesium Thorium Molybdates
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2677
_journal_paper_doi               10.1021/cg500418e
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'Cs1 Mo1 O1 Th1'
_chemical_formula_sum            'Cs8 Mo28 O112 Th12'
_chemical_formula_weight         8326.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.210(5)
_cell_angle_beta                 78.697(4)
_cell_angle_gamma                77.997(4)
_cell_formula_units_Z            1
_cell_length_a                   12.4439(5)
_cell_length_b                   14.9301(8)
_cell_length_c                   15.9617(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2802.7(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47559
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    21.532
_exptl_crystal_colour            fdfs
_exptl_crystal_density_diffrn    4.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.582
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.195
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4698(18)
_refine_ls_extinction_coef       0.000071(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1442
_refine_ls_number_reflns         26773
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0145P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                24831
_reflns_number_total             26773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500418e_si_003.cif
_cod_data_source_block           cs2th3Mo7O28
_cod_depositor_comments
'Adding full bibliography for 4510525--4510527.cif.'
_cod_original_cell_volume        2802.7(2)
_cod_database_code               4510527