The structural effects of alkaline- and rare-earth element incorporation into thorium molybdates
Xiao, Bin; Schlenz, Hartmut; Bosbach, Dirk; Suleimanov, Evgeny V.; Alekseev, Evgeny V.; CrystEngComm 18 (2016) 113–; doi:10.1039/C5CE02040A

data_7223243
_publ_section_title
;
 The structural effects of alkaline- and rare-earth element incorporation
 into thorium molybdates
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              113
_journal_paper_doi               10.1039/C5CE02040A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         K2SrTh2Mo6O24
_chemical_formula_sum            'K2 Mo6 O24 Sr Th2'
_chemical_formula_weight         1589.52
_chemical_name_systematic        K2SrTh2(MoO4)6
_space_group_IT_number           2
_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
_audit_update_record
;
2015-10-12 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                101.550(15)
_cell_angle_beta                 102.893(12)
_cell_angle_gamma                97.388(13)
_cell_formula_units_Z            2
_cell_length_a                   8.0197(10)
_cell_length_b                   8.4470(17)
_cell_length_c                   16.030(2)
_cell_measurement_reflns_used    1015
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5850
_cell_measurement_theta_min      3.2464
_cell_volume                     1019.9(3)
_computing_cell_refinement
;
 ?
;
_computing_data_collection
;
 ?
;
_computing_data_reduction
;
 ?
;
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\Mo 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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4424
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    21.315
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour
;
 ?
;
_exptl_crystal_density_diffrn    5.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
 ?
;
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         4.429
_refine_diff_density_min         -5.567
_refine_diff_density_rms         0.848
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3789
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                2656
_reflns_number_total             4189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02040a2.cif
_cod_data_source_block           K2SrTh2Mo6O24
_cod_depositor_comments
'Adding full bibliography for 7223242--7223245.cif.'
_cod_database_code               7223243
_refine_ls_moeighting_scheme     calc
_refine_ls_moeighting_details
'calc Mo=1/[\s^2^(Fo^2^)+(0.0591P)^2^+0.0000P] Mohere P=(Fo^2^+2Fc^2^)/3'