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_7223242
_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_sum            'K2 Mg Mo8 O32 Th3'
_chemical_formula_weight         2078.15
_chemical_name_systematic        K2MgTh3(MoO4)8
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90.00
_cell_angle_beta                 90.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.568(7)
_cell_length_b                   18.0282(19)
_cell_length_c                   9.4188(14)
_cell_measurement_reflns_used    5141
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.4731
_cell_measurement_theta_min      3.0689
_cell_volume                     3152.9(13)
_computing_cell_refinement
;
'Fri Sep 20 09:45:59 2013'
;
_computing_data_collection
;
'Fri Sep 20 09:45:59 2013'
;
_computing_data_reduction
;
'Fri Sep 20 09:45:59 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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5982
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    17.547
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Fri Sep 20 09:45:59 2013'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.000379(11)
_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   1.059
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0200
_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^)+(0.0140P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0434
_reflns_number_gt                2882
_reflns_number_total             3074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02040a2.cif
_cod_data_source_block           K2MgTh3Mo8O32
_cod_depositor_comments
'Adding full bibliography for 7223242--7223245.cif.'
_cod_original_cell_volume        3152.8(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7223242