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_7223244
_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            'Mo18 Nd4 O72 Th6'
_chemical_formula_weight         4848.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-16 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   17.556(3)
_cell_length_b                   17.556(3)
_cell_length_c                   6.2713(10)
_cell_measurement_reflns_used    2817
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.7471
_cell_measurement_theta_min      3.2471
_cell_volume                     1673.9(5)
_computing_cell_refinement
;
'Wed Jul 17 08:54:07 2013'
;
_computing_data_collection
;
'Wed Jul 17 08:54:07 2013'
;
_computing_data_reduction
;
'Wed Jul 17 08:54:07 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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1405
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            19895
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    19.663
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Wed Jul 17 08:54:07 2013'
;
_exptl_crystal_colour
;
'Wed Jul 17 08:54:07 2013'
;
_exptl_crystal_density_diffrn    4.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
'Wed Jul 17 08:54:07 2013'
;
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         3.201
_refine_diff_density_min         -1.998
_refine_diff_density_rms         0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1506
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.3353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                512
_reflns_number_total             1506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02040a2.cif
_cod_data_source_block           Mo9Nd2O36Th3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7223242--7223245.cif.
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_cod_database_code               7223244