On the synthesis and characterisation of luminescent hybrid particles: Mo6metal cluster complex / SiO2
Vorotnikov, Yuri A.; Efremova, Olga A.; Vorotnikova, Natalya A.; Brylev, Konstantin; Edeleva, Mariya V.; Tsygankova, Alphiya R.; Smolentsev, Anton I.; Kitamura, N.; Mironov, Yuri V.; Shestopalov, Michael A.; RSC Adv.  (2016) –; doi:10.1039/C6RA04321F

data_7224984
_publ_section_title
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 On the synthesis and characterisation of luminescent hybrid particles:
 Mo6metal cluster complex / SiO2
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_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA04321F
_journal_year                    2016
_chemical_formula_moiety         'H8 I8 Mo6 O6, 12(H2 O)'
_chemical_formula_sum            'H32 I8 Mo6 O18'
_chemical_formula_weight         1911.10
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.7382(11)
_cell_length_b                   15.7382(11)
_cell_length_c                   11.3109(7)
_cell_measurement_reflns_used    1650
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.59
_cell_volume                     2426.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXTL (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2389
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    9.947
_exptl_absorpt_correction_T_max  0.4362
_exptl_absorpt_correction_T_min  0.3365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.000098(14)
_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   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         871
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+6.4625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0373
_reflns_number_gt                831
_reflns_number_total             871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra04321f2.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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 
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               7224984