#------------------------------------------------------------------------------
#$Date: 2016-04-21 07:58:59 +0200 (jue 21 de abr de 2016) $
#$Revision: 182242 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/49/7224984.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7224984
loop_
_publ_author_name
'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.'
_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         'H8 I8 Mo6 O6, 12(H2 O)'
_chemical_formula_sum            'H32 I8 Mo6 O18'
_chemical_formula_weight         1911.10
_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                   15.7382(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       'φ and ω 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0100P)²+6.4625P] where P=(Fo²+2Fc²)/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
;
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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.943674(10) 0.056326(10) 0.09708(2) 0.00751(8) Uani 1 2 d S
I1 I 1.0000 0.0000 0.30396(3) 0.01189(10) Uani 1 6 d S
O1 O 0.88106(11) 0.11894(11) 0.2117(2) 0.0184(6) Uani 1 2 d SD
I2 I 1.118225(8) 0.236450(16) 0.096496(17) 0.01105(8) Uani 1 2 d S
H1A H 0.8527(13) 0.1473(13) 0.188(7) 0.017 Uiso 0.44 2 d SPD
O1W O 0.76105(15) -0.02800(15) 0.38133(17) 0.0218(4) Uani 1 1 d D
H1WA H 0.796(4) 0.012(3) 0.340(4) 0.033 Uiso 0.50 1 d PD
H1WB H 0.7094(19) -0.046(4) 0.362(5) 0.033 Uiso 0.50 1 d PD
H1WC H 0.770(4) -0.009(4) 0.443(2) 0.033 Uiso 0.50 1 d PD
H1B H 0.851(4) 0.083(4) 0.268(4) 0.033 Uiso 0.44 1 d PD
H1WD H 0.771(4) -0.071(3) 0.376(5) 0.033 Uiso 0.50 1 d PD
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.00841(11) 0.00841(11) 0.00615(14) -0.00038(5) 0.00038(5) 0.00452(11)
I1 0.01461(13) 0.01461(13) 0.00645(16) 0.000 0.000 0.00731(6)
O1 0.0203(10) 0.0203(10) 0.0149(12) -0.0030(5) 0.0030(5) 0.0104(12)
I2 0.01355(10) 0.00809(11) 0.00970(11) -0.00135(7) -0.00068(4) 0.00404(6)
O1W 0.0185(10) 0.0242(11) 0.0192(9) -0.0041(8) 0.0007(8) 0.0079(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Mo1 Mo1 133.60(6) . 2_645
O1 Mo1 Mo1 133.60(6) . 3_765
Mo1 Mo1 Mo1 60.0 2_645 3_765
O1 Mo1 Mo1 136.37(5) . 21_545
Mo1 Mo1 Mo1 60.250(7) 2_645 21_545
Mo1 Mo1 Mo1 90.0 3_765 21_545
O1 Mo1 Mo1 136.37(5) . 20_665
Mo1 Mo1 Mo1 90.0 2_645 20_665
Mo1 Mo1 Mo1 60.250(7) 3_765 20_665
Mo1 Mo1 Mo1 59.51(1) 21_545 20_665
O1 Mo1 I2 89.60(8) . 21_545
Mo1 Mo1 I2 121.913(6) 2_645 21_545
Mo1 Mo1 I2 121.913(6) 3_765 21_545
Mo1 Mo1 I2 61.686(9) 21_545 21_545
Mo1 Mo1 I2 61.686(9) 20_665 21_545
O1 Mo1 I2 88.841(6) . 2_645
Mo1 Mo1 I2 61.559(6) 2_645 2_645
Mo1 Mo1 I2 121.559(6) 3_765 2_645
Mo1 Mo1 I2 60.647(7) 21_545 2_645
Mo1 Mo1 I2 120.124(11) 20_665 2_645
I2 Mo1 I2 88.940(6) 21_545 2_645
O1 Mo1 I2 88.841(6) . .
Mo1 Mo1 I2 121.559(6) 2_645 .
Mo1 Mo1 I2 61.559(6) 3_765 .
Mo1 Mo1 I2 120.124(11) 21_545 .
Mo1 Mo1 I2 60.647(7) 20_665 .
I2 Mo1 I2 88.940(6) 21_545 .
I2 Mo1 I2 176.870(12) 2_645 .
O1 Mo1 I1 86.06(8) . .
Mo1 Mo1 I1 61.633(6) 2_645 .
Mo1 Mo1 I1 61.633(6) 3_765 .
Mo1 Mo1 I1 121.874(10) 21_545 .
Mo1 Mo1 I1 121.874(10) 20_665 .
I2 Mo1 I1 175.653(12) 21_545 .
I2 Mo1 I1 90.969(6) 2_645 .
I2 Mo1 I1 90.969(6) . .
Mo1 I1 Mo1 56.734(12) 2_645 .
Mo1 I1 Mo1 56.734(12) 2_645 3_765
Mo1 I1 Mo1 56.734(12) . 3_765
Mo1 O1 H1A 124(6) . .
Mo1 O1 H1B 112(5) . .
H1A O1 H1B 111(4) . .
Mo1 I2 Mo1 57.667(10) 20_665 3_765
Mo1 I2 Mo1 57.667(10) 20_665 .
Mo1 I2 Mo1 56.882(12) 3_765 .
H1WA O1W H1WB 110(3) . .
H1WA O1W H1WC 109(3) . .
H1WB O1W H1WC 113(3) . .
H1WA O1W H1WD 108(3) . .
H1WB O1W H1WD 108(3) . .
H1WC O1W H1WD 109(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 2.143(3) .
Mo1 Mo1 2.6594(5) 2_645
Mo1 Mo1 2.6594(5) 3_765
Mo1 Mo1 2.6797(5) 21_545
Mo1 Mo1 2.6797(5) 20_665
Mo1 I2 2.7643(4) 21_545
Mo1 I2 2.7920(3) 2_645
Mo1 I2 2.7920(3) .
Mo1 I1 2.7987(4) .
I1 Mo1 2.7987(4) 2_645
I1 Mo1 2.7987(4) 3_765
O1 H1A 0.82(2) .
O1 H1B 0.83(2) .
I2 Mo1 2.7643(4) 20_665
I2 Mo1 2.7920(3) 3_765
O1W H1WA 0.758(18) .
O1W H1WB 0.748(17) .
O1W H1WC 0.743(17) .
O1W H1WD 0.762(17) .
