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_7224983
_publ_section_title
;
 On the synthesis and characterisation of luminescent hybrid particles:
 Mo6metal cluster complex / SiO2
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA04321F
_journal_year                    2016
_chemical_formula_moiety         'Br8 H8 Mo6 O6, 12(H2 O)'
_chemical_formula_sum            'Br8 H32 Mo6 O18'
_chemical_formula_weight         1535.18
_chemical_name_systematic
; 
 ? 
;
_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                   15.2397(4)
_cell_length_b                   15.2397(4)
_cell_length_c                   11.1438(3)
_cell_measurement_reflns_used    3652
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.39
_cell_volume                     2241.39(10)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0107
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5856
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    13.198
_exptl_absorpt_correction_T_max  0.2595
_exptl_absorpt_correction_T_min  0.1998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.000302(17)
_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   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         810
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0114
_refine_ls_R_factor_gt           0.0107
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0124P)^2^+1.6149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0259
_refine_ls_wR_factor_ref         0.0260
_reflns_number_gt                785
_reflns_number_total             810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra04321f1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
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               7224983