#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:36:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180046 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/40/7034044.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_7034044
loop_
_publ_author_name
'Najafi, Mahnaz'
'Abbasi, Alireza'
'Masteri-Farahani, Majid'
'Janczak, Jan'
_publ_section_title
;
 Two novel octamolybdate nanoclusters as catalysts for dye degradation by
 air under room conditions.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6089
_journal_page_last               6097
_journal_paper_doi               10.1039/c4dt03377a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'Mo8 O26, 2(C10 H10 N2), 2(C5 H4 N), 2(H2 O)'
_chemical_formula_sum            'C30 H30 Mo8 N6 O28'
_chemical_formula_weight         1690.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-12-04 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.635(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.8599(8)
_cell_length_b                   19.0464(7)
_cell_length_c                   10.2919(4)
_cell_measurement_reflns_used    3240
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.78
_cell_volume                     3577.0(3)
_computing_cell_refinement
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version
171.32.6, Wrocław, Poland
;
_computing_data_collection
;
Oxford Diffraction Poland (2006). CrysAlis CCD, Version
171.32.6, Wrocław, Poland
;
_computing_data_reduction
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version
171.32.6, Wrocław, Poland
;
_computing_molecular_graphics
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       ω-scan
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21141
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.62
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  0.9078
_exptl_absorpt_correction_T_min  0.7633
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version
171.32.6, Wrocław, Poland
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      1.565
_exptl_crystal_density_method    floatation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0334
_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/[σ²(Fo²)+(0.0380P)²+3.3806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                3240
_reflns_number_total             4795
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c4dt03377a2.cif
_cod_data_source_block           mn6
_cod_depositor_comments
'Adding full bibliography for 7034043--7034044.cif.'
_cod_original_cell_volume        3577.0(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7034044
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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 0.079940(18) 0.5000 -0.06490(4) 0.02938(9) Uani 1 2 d S
Mo2 Mo 0.039955(14) 0.379397(13) 0.17084(3) 0.03328(8) Uani 1 1 d .
Mo3 Mo 0.16374(2) 0.5000 0.27661(4) 0.03740(11) Uani 1 2 d S
O1 O 0.10256(17) 0.5000 -0.2135(3) 0.0435(8) Uani 1 2 d S
O2 O 0.01389(13) 0.38570(11) 0.3178(2) 0.0443(5) Uani 1 1 d .
O3 O 0.13554(18) 0.5000 0.4220(3) 0.0485(8) Uani 1 2 d S
O4 O 0.14034(11) 0.40436(12) 0.2261(2) 0.0417(5) Uani 1 1 d .
O5 O 0.16453(16) 0.5000 0.0568(3) 0.0411(7) Uani 1 2 d S
O6 O 0.04423(13) 0.29160(12) 0.1437(2) 0.0492(6) Uani 1 1 d .
O7 O 0.05774(11) 0.40071(10) -0.0452(2) 0.0368(5) Uani 1 1 d .
O8 O 0.25772(18) 0.5000 0.3237(4) 0.0573(9) Uani 1 2 d S
O9 O 0.03698(15) 0.5000 0.1354(3) 0.0339(6) Uani 1 2 d S
C11 C 0.2268(4) 0.2230(4) -0.0041(7) 0.064(3) Uani 0.50 1 d P
C12 C 0.1530(5) 0.2269(5) -0.0137(9) 0.071(3) Uani 0.50 1 d P
H12 H 0.1311 0.2710 -0.0231 0.085 Uiso 0.50 1 calc PR
C13 C 0.1120(6) 0.1727(8) -0.0104(14) 0.099(5) Uani 0.50 1 d P
H13 H 0.0626 0.1795 -0.0154 0.116 Uiso 0.50 1 calc PR
N14 N 0.1392(7) 0.1059(6) 0.0003(14) 0.096(6) Uani 0.50 1 d P
C15 C 0.2126(7) 0.0975(7) 0.0060(15) 0.096(5) Uani 0.50 1 d P
H15 H 0.2326 0.0526 0.0135 0.115 Uiso 0.50 1 calc PR
C16 C 0.2558(6) 0.1531(5) 0.0009(11) 0.087(3) Uani 0.50 1 d P
H16 H 0.3045 0.1462 0.0006 0.105 Uiso 0.50 1 calc PR
N21 N 0.2477(5) 0.3254(5) 0.6415(8) 0.093(3) Uani 0.50 1 d P
H21 H 0.2799 0.3583 0.6510 0.111 Uiso 0.50 1 calc PR
C22 C 0.1755(12) 0.3412(7) 0.6027(11) 0.121(10) Uani 0.50 1 d P
H22 H 0.1615 0.3873 0.5801 0.145 Uiso 0.50 1 calc PR
C23 C 0.1249(7) 0.2935(6) 0.5962(11) 0.093(4) Uani 0.50 1 d P
H23 H 0.0754 0.3047 0.5657 0.111 Uiso 0.50 1 calc PR
C24 C 0.1468(6) 0.2261(5) 0.6357(9) 0.077(3) Uani 0.50 1 d P
C25 C 0.2200(6) 0.2138(6) 0.6627(9) 0.086(4) Uani 0.50 1 d P
H25 H 0.2362 0.1679 0.6813 0.103 Uiso 0.50 1 calc PR
C26 C 0.2682(6) 0.2614(7) 0.6642(8) 0.090(4) Uani 0.50 1 d P
H26 H 0.3176 0.2497 0.6815 0.108 Uiso 0.50 1 calc PR
C27 C 0.1003(5) 0.1819(5) 0.6581(8) 0.072(3) Uani 0.50 1 d P
C28 C 0.0335(6) 0.2011(6) 0.6772(9) 0.086(3) Uani 0.50 1 d P
H28 H 0.0212 0.2481 0.6820 0.103 Uiso 0.50 1 calc PR
C29 C -0.0164(6) 0.1470(7) 0.6892(11) 0.092(3) Uani 0.50 1 d P
H29 H -0.0612 0.1597 0.7045 0.110 Uiso 0.50 1 calc PR
N30 N -0.0030(5) 0.0826(6) 0.6803(8) 0.086(2) Uani 0.50 1 d P
H30 H -0.0361 0.0519 0.6818 0.104 Uiso 0.50 1 calc PR
C31 C 0.0597(7) 0.0632(6) 0.6689(10) 0.088(3) Uani 0.50 1 d P
H31 H 0.0695 0.0155 0.6650 0.105 Uiso 0.50 1 calc PR
C32 C 0.1098(7) 0.1078(9) 0.6626(12) 0.123(5) Uani 0.50 1 d P
H32 H 0.1556 0.0903 0.6608 0.147 Uiso 0.50 1 calc PR
O1W O 0.0000 0.5000 0.5000 0.0543(13) Uani 1 4 d S
O2W O -0.1000(7) 0.0000 0.6902(16) 0.17(2) Uani 0.50 2 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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 O5 104.68(14) . .
O1 Mo1 O7 101.73(6) . 6_565
O5 Mo1 O7 96.04(7) . 6_565
O1 Mo1 O7 101.73(6) . .
O5 Mo1 O7 96.04(7) . .
O7 Mo1 O7 149.86(11) 6_565 .
O1 Mo1 O9 99.62(13) . 5_565
O5 Mo1 O9 155.70(12) . 5_565
O7 Mo1 O9 78.83(6) 6_565 5_565
O7 Mo1 O9 78.83(6) . 5_565
O1 Mo1 O9 175.07(12) . .
O5 Mo1 O9 80.25(11) . .
O7 Mo1 O9 77.49(6) 6_565 .
O7 Mo1 O9 77.49(6) . .
O9 Mo1 O9 75.44(11) 5_565 .
O1 Mo1 Mo2 90.56(7) . 2
O5 Mo1 Mo2 132.39(2) . 2
O7 Mo1 Mo2 125.08(6) 6_565 2
O7 Mo1 Mo2 36.35(6) . 2
O9 Mo1 Mo2 46.271(13) 5_565 2
O9 Mo1 Mo2 85.99(5) . 2
O1 Mo1 Mo2 90.56(7) . 5_565
O5 Mo1 Mo2 132.39(2) . 5_565
O7 Mo1 Mo2 36.35(6) 6_565 5_565
O7 Mo1 Mo2 125.08(6) . 5_565
O9 Mo1 Mo2 46.271(13) 5_565 5_565
O9 Mo1 Mo2 85.99(5) . 5_565
Mo2 Mo1 Mo2 91.222(14) 2 5_565
O6 Mo2 O2 104.53(11) . .
O6 Mo2 O4 102.17(11) . .
O2 Mo2 O4 101.89(10) . .
O6 Mo2 O7 99.60(10) . 2
O2 Mo2 O7 97.68(10) . 2
O4 Mo2 O7 145.86(9) . 2
O6 Mo2 O9 161.12(10) . .
O2 Mo2 O9 93.92(10) . .
O4 Mo2 O9 77.39(9) . .
O7 Mo2 O9 73.57(9) 2 .
O6 Mo2 O7 89.44(9) . .
O2 Mo2 O7 163.87(9) . .
O4 Mo2 O7 82.57(8) . .
O7 Mo2 O7 71.63(8) 2 .
O9 Mo2 O7 71.74(8) . .
O6 Mo2 Mo1 134.86(8) . 5_565
O2 Mo2 Mo1 85.13(8) . 5_565
O4 Mo2 Mo1 119.10(7) . 5_565
O7 Mo2 Mo1 35.34(6) 2 5_565
O9 Mo2 Mo1 41.71(7) . 5_565
O7 Mo2 Mo1 79.24(5) . 5_565
O3 Mo3 O8 106.27(17) . .
O3 Mo3 O4 97.84(7) . 6_565
O8 Mo3 O4 103.15(7) . 6_565
O3 Mo3 O4 97.84(7) . .
O8 Mo3 O4 103.15(7) . .
O4 Mo3 O4 144.04(13) 6_565 .
O3 Mo3 O5 162.85(13) . .
O8 Mo3 O5 90.88(14) . .
O4 Mo3 O5 77.76(7) 6_565 .
O4 Mo3 O5 77.76(7) . .
O3 Mo3 O9 92.64(13) . .
O8 Mo3 O9 161.09(14) . .
O4 Mo3 O9 73.57(6) 6_565 .
O4 Mo3 O9 73.57(6) . .
O5 Mo3 O9 70.21(10) . .
Mo2 O4 Mo3 117.67(11) . .
Mo1 O5 Mo3 118.46(14) . .
Mo1 O7 Mo2 108.30(10) . 2
Mo1 O7 Mo2 110.35(9) . .
Mo2 O7 Mo2 104.23(8) 2 .
Mo1 O9 Mo2 92.02(7) 5_565 .
Mo1 O9 Mo2 92.02(7) 5_565 6_565
Mo2 O9 Mo2 162.46(13) . 6_565
Mo1 O9 Mo1 104.56(11) 5_565 .
Mo2 O9 Mo1 97.75(6) . .
Mo2 O9 Mo1 97.75(6) 6_565 .
Mo1 O9 Mo3 164.37(13) 5_565 .
Mo2 O9 Mo3 85.77(7) . .
Mo2 O9 Mo3 85.76(7) 6_565 .
Mo1 O9 Mo3 91.07(9) . .
C11 C11 C12 126.7(9) 7 .
C11 C11 C16 118.3(9) 7 .
C12 C11 C16 115.0(9) . .
C13 C12 C11 123.8(9) . .
C13 C12 H12 118.1 . .
C11 C12 H12 118.1 . .
C12 C13 N14 122.1(10) . .
C12 C13 H13 119.0 . .
N14 C13 H13 119.0 . .
C13 N14 C15 117.6(12) . .
C16 C15 N14 121.2(11) . .
C16 C15 H15 119.4 . .
N14 C15 H15 119.4 . .
C15 C16 C11 120.2(9) . .
C15 C16 H16 119.9 . .
C11 C16 H16 119.9 . .
C26 N21 C22 119.9(12) . .
C26 N21 H21 120.0 . .
C22 N21 H21 120.0 . .
C23 C22 N21 122.0(11) . .
C23 C22 H22 119.0 . .
N21 C22 H22 119.0 . .
C22 C23 C24 118.1(12) . .
C22 C23 H23 121.0 . .
C24 C23 H23 121.0 . .
C27 C24 C25 123.9(9) . .
C27 C24 C23 119.9(10) . .
C25 C24 C23 115.7(11) . .
C26 C25 C24 124.2(10) . .
C26 C25 H25 117.9 . .
C24 C25 H25 117.9 . .
C25 C26 N21 119.4(10) . .
C25 C26 H26 120.3 . .
N21 C26 H26 120.3 . .
C24 C27 C28 123.2(10) . .
C24 C27 C32 125.0(10) . .
C28 C27 C32 111.8(11) . .
C27 C28 C29 118.2(10) . .
C27 C28 H28 120.9 . .
C29 C28 H28 120.9 . .
N30 C29 C28 123.3(10) . .
N30 C29 H29 118.4 . .
C28 C29 H29 118.4 . .
C29 N30 C31 119.9(11) . .
C29 N30 H30 120.0 . .
C31 N30 H30 120.0 . .
N30 C31 C32 121.6(12) . .
N30 C31 H31 119.2 . .
C32 C31 H31 119.2 . .
C31 C32 C27 124.8(11) . .
C31 C32 H32 117.6 . .
C27 C32 H32 117.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.689(3) .
Mo1 O5 1.762(3) .
Mo1 O7 1.958(2) 6_565
Mo1 O7 1.958(2) .
Mo1 O9 2.140(3) 5_565
Mo1 O9 2.398(3) .
Mo1 Mo2 3.2144(4) 2
Mo1 Mo2 3.2144(4) 5_565
Mo2 O6 1.701(2) .
Mo2 O2 1.709(2) .
Mo2 O4 1.895(2) .
Mo2 O7 2.007(2) 2
Mo2 O9 2.3242(5) .
Mo2 O7 2.366(2) .
Mo2 Mo1 3.2144(4) 5_565
Mo3 O3 1.710(3) .
Mo3 O8 1.715(3) .
Mo3 O4 1.915(2) 6_565
Mo3 O4 1.915(2) .
Mo3 O5 2.266(3) .
Mo3 O9 2.464(3) .
O7 Mo2 2.007(2) 2
O9 Mo1 2.140(3) 5_565
O9 Mo2 2.3242(5) 6_565
C11 C11 1.340(18) 7
C11 C12 1.373(11) .
C11 C16 1.435(10) .
C12 C13 1.294(15) .
C12 H12 0.9300 .
C13 N14 1.365(16) .
C13 H13 0.9300 .
N14 C15 1.381(14) .
C15 C16 1.344(15) .
C15 H15 0.9300 .
C16 H16 0.9300 .
N21 C26 1.282(13) .
N21 C22 1.353(19) .
N21 H21 0.8600 .
C22 C23 1.31(2) .
C22 H22 0.9300 .
C23 C24 1.379(13) .
C23 H23 0.9300 .
C24 C27 1.277(13) .
C24 C25 1.359(13) .
C25 C26 1.282(14) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.374(12) .
C27 C32 1.422(17) .
C28 C29 1.422(14) .
C28 H28 0.9300 .
C29 N30 1.260(13) .
C29 H29 0.9300 .
N30 C31 1.272(13) .
N30 H30 0.8600 .
C31 C32 1.284(17) .
C31 H31 0.9300 .
C32 H32 0.9300 .
