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_4510526
_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         'Mo4 O16 Th, 4(Cs)'
_chemical_formula_sum            'Cs4 Mo4 O16 Th'
_chemical_formula_weight         1403.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.146(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6902(6)
_cell_length_b                   6.6202(3)
_cell_length_c                   11.4593(7)
_cell_measurement_reflns_used    808
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9983
_cell_measurement_theta_min      3.2041
_cell_volume                     962.71(9)
_computing_cell_refinement
;
'Tue Mar 19 10:06:31 2013'
;
_computing_data_collection
;
'Tue Mar 19 10:06:31 2013'
;
_computing_data_reduction
;
'Tue Mar 19 10:06:31 2013'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9834
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39421
_diffrn_reflns_theta_full        37.44
_diffrn_reflns_theta_max         37.44
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    17.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Tue Mar 19 10:06:31 2013'
;
_exptl_crystal_colour
;
'Tue Mar 19 10:06:31 2013'
;
_exptl_crystal_density_diffrn    4.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
'Tue Mar 19 10:06:31 2013'
;
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.710
_refine_diff_density_min         -3.182
_refine_diff_density_rms         0.338
_refine_ls_extinction_coef       0.00099(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   1.063
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         4944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0147P)^2^+6.8797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                3879
_reflns_number_total             4944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500418e_si_004.cif
_cod_data_source_block           cs4thmo4o16
_cod_depositor_comments
'Adding full bibliography for 4510525--4510527.cif.'
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4510526