#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:36:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180046 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/40/7034043.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_7034043
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         'C20 H16 Cu Mo8 N4 O26, 2(H4 N)'
_chemical_formula_sum            'C20 H24 Cu Mo8 N6 O26'
_chemical_formula_weight         1595.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-11-04 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                100.635(5)
_cell_angle_beta                 100.924(6)
_cell_angle_gamma                108.981(5)
_cell_formula_units_Z            1
_cell_length_a                   7.7964(5)
_cell_length_b                   10.4432(5)
_cell_length_c                   13.0463(10)
_cell_measurement_reflns_used    3432
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      2.87
_cell_volume                     950.96(12)
_computing_cell_refinement
;
Oxford Diffraction Poland (2008). CrysAlis Red, Version 171.32.6
;
_computing_data_collection
;
Oxford Diffraction Poland (2008). CrysAlis CCD, Version 171.32.6
;
_computing_data_reduction
;
Oxford Diffraction Poland (2008). CrysAlis Red, Version 171.32.6
;
_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 0.987
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'KUMA KM-4 with 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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11049
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    3.195
_exptl_absorpt_correction_T_max  0.7167
_exptl_absorpt_correction_T_min  0.6078
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Oxford Diffraction Poland (2008). CrysAlis Red, Version 171.32.6
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.786
_exptl_crystal_density_meas      2.785
_exptl_crystal_density_method    piknometric
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             759
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4702
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0350
_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)+(0.0304P)²+3.0681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                3432
_reflns_number_total             4702
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c4dt03377a2.cif
_cod_data_source_block           mn7
_cod_depositor_comments
'Adding full bibliography for 7034043--7034044.cif.'
_cod_original_cell_volume        950.96(11)
_cod_database_code               7034043
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.04417(6) 0.24177(4) 0.32908(3) 0.02821(11) Uani 1 1 d .
Mo2 Mo -0.22505(5) -0.03354(4) 0.41222(3) 0.02198(10) Uani 1 1 d .
Mo3 Mo 0.08866(6) 0.29418(4) 0.58996(3) 0.02657(10) Uani 1 1 d .
Mo4 Mo -0.18650(5) 0.02013(4) 0.66754(3) 0.02461(10) Uani 1 1 d .
O1 O 0.0990(4) 0.1091(3) 0.4627(2) 0.0256(7) Uani 1 1 d .
O2 O -0.2022(4) 0.1046(3) 0.5421(2) 0.0254(7) Uani 1 1 d .
O3 O -0.2316(4) 0.0713(3) 0.3225(2) 0.0285(7) Uani 1 1 d .
O4 O -0.0170(4) 0.3240(3) 0.4560(3) 0.0299(7) Uani 1 1 d .
O5 O 0.2768(5) 0.3521(4) 0.3629(3) 0.0413(9) Uani 1 1 d .
O6 O 0.0643(5) 0.0763(3) 0.2516(2) 0.0291(7) Uani 1 1 d .
O7 O -0.0682(6) 0.2906(4) 0.2275(3) 0.0448(10) Uani 1 1 d .
O8 O -0.4496(4) -0.1487(3) 0.3868(3) 0.0316(8) Uani 1 1 d .
O9 O -0.1215(4) -0.1547(3) 0.3312(2) 0.0254(7) Uani 1 1 d .
O10 O 0.3205(5) 0.3992(4) 0.6141(3) 0.0404(9) Uani 1 1 d .
O11 O 0.0026(5) 0.3849(4) 0.6749(3) 0.0414(9) Uani 1 1 d .
O12 O -0.4125(4) -0.0965(4) 0.6302(3) 0.0355(8) Uani 1 1 d .
O13 O -0.1751(5) 0.1512(4) 0.7711(3) 0.0369(8) Uani 1 1 d .
Cu Cu 0.2989(2) -0.16891(16) 0.06509(11) 0.0442(3) Uani 0.50 1 d P
N1 N 0.3251(8) -0.0022(8) 0.0546(4) 0.078(2) Uani 1 1 d .
C1 C 0.2152(12) 0.0156(11) -0.0268(6) 0.085(3) Uani 1 1 d .
H1 H 0.1409 -0.0629 -0.0839 0.102 Uiso 1 1 calc R
C2 C 0.2025(11) 0.1392(12) -0.0334(6) 0.086(3) Uani 1 1 d .
H2 H 0.1234 0.1447 -0.0940 0.103 Uiso 1 1 calc R
C3 C 0.3104(9) 0.2613(10) 0.0527(5) 0.068(2) Uani 1 1 d .
C4 C 0.4306(10) 0.2439(11) 0.1383(5) 0.072(2) Uani 1 1 d .
H4 H 0.5078 0.3204 0.1963 0.087 Uiso 1 1 calc R
C5 C 0.4334(10) 0.1142(12) 0.1358(5) 0.077(3) Uani 1 1 d .
H5 H 0.5147 0.1047 0.1935 0.093 Uiso 1 1 calc R
C6 C 0.2960(8) 0.3964(10) 0.0519(5) 0.067(2) Uani 1 1 d .
C7 C 0.2213(10) 0.4278(10) -0.0438(5) 0.070(2) Uani 1 1 d .
H7 H 0.1735 0.3590 -0.1094 0.084 Uiso 1 1 calc R
C8 C 0.2193(9) 0.5576(10) -0.0401(5) 0.071(2) Uani 1 1 d .
H8 H 0.1707 0.5762 -0.1041 0.086 Uiso 1 1 calc R
N2 N 0.2847(8) 0.6607(8) 0.0523(5) 0.079(2) Uani 1 1 d .
C9 C 0.3463(12) 0.6290(12) 0.1447(6) 0.091(3) Uani 1 1 d .
H9 H 0.3834 0.6977 0.2097 0.109 Uiso 1 1 calc R
C10 C 0.3570(11) 0.5030(13) 0.1479(6) 0.089(3) Uani 1 1 d .
H10 H 0.4046 0.4876 0.2135 0.107 Uiso 1 1 calc R
N3 N 0.6413(7) 0.3628(5) 0.5088(4) 0.0425(11) Uani 1 1 d D
H31 H 0.564(7) 0.314(6) 0.540(5) 0.064 Uiso 1 1 d D
H32 H 0.554(7) 0.374(7) 0.463(4) 0.064 Uiso 1 1 d D
H33 H 0.694(9) 0.4535(12) 0.535(5) 0.064 Uiso 1 1 d D
H34 H 0.719(7) 0.330(7) 0.484(5) 0.064 Uiso 1 1 d D
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'
Cu Cu 0.3201 1.2651 '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
O7 Mo1 O5 105.68(19) . .
O7 Mo1 O6 101.66(17) . .
O5 Mo1 O6 98.82(16) . .
O7 Mo1 O4 104.17(17) . .
O5 Mo1 O4 97.31(16) . .
O6 Mo1 O4 144.42(13) . .
O7 Mo1 O3 90.62(15) . .
O5 Mo1 O3 163.70(15) . .
O6 Mo1 O3 77.49(13) . .
O4 Mo1 O3 78.17(13) . .
O7 Mo1 O1 160.42(15) . .
O5 Mo1 O1 93.86(15) . .
O6 Mo1 O1 73.54(12) . .
O4 Mo1 O1 73.91(12) . .
O3 Mo1 O1 69.84(10) . .
O8 Mo2 O3 106.04(15) . .
O8 Mo2 O2 101.86(15) . .
O3 Mo2 O2 97.21(14) . .
O8 Mo2 O9 99.62(15) . .
O3 Mo2 O9 96.48(14) . .
O2 Mo2 O9 150.16(13) . .
O8 Mo2 O1 97.23(14) . 2_556
O3 Mo2 O1 156.70(13) . 2_556
O2 Mo2 O1 78.60(12) . 2_556
O9 Mo2 O1 78.36(12) . 2_556
O8 Mo2 O1 172.40(14) . .
O3 Mo2 O1 81.48(13) . .
O2 Mo2 O1 77.87(12) . .
O9 Mo2 O1 78.12(12) . .
O1 Mo2 O1 75.23(12) 2_556 .
O8 Mo2 Mo4 89.69(11) . .
O3 Mo2 Mo4 133.28(11) . .
O2 Mo2 Mo4 36.07(9) . .
O9 Mo2 Mo4 124.46(9) . .
O1 Mo2 Mo4 46.11(9) 2_556 .
O1 Mo2 Mo4 85.73(8) . .
O11 Mo3 O10 105.16(19) . .
O11 Mo3 O4 100.20(16) . .
O10 Mo3 O4 100.64(16) . .
O11 Mo3 O9 100.49(16) . 2_556
O10 Mo3 O9 99.08(15) . 2_556
O4 Mo3 O9 146.45(13) . 2_556
O11 Mo3 O1 159.33(15) . .
O10 Mo3 O1 95.39(15) . .
O4 Mo3 O1 77.77(12) . .
O9 Mo3 O1 73.58(11) 2_556 .
O11 Mo3 O2 88.13(15) . .
O10 Mo3 O2 165.43(15) . .
O4 Mo3 O2 82.46(12) . .
O9 Mo3 O2 72.14(11) 2_556 .
O1 Mo3 O2 71.20(11) . .
O12 Mo4 O13 105.55(18) . .
O12 Mo4 O6 100.24(15) . 2_556
O13 Mo4 O6 99.53(16) . 2_556
O12 Mo4 O2 97.64(15) . .
O13 Mo4 O2 102.44(15) . .
O6 Mo4 O2 146.69(14) 2_556 .
O12 Mo4 O1 93.53(14) . 2_556
O13 Mo4 O1 160.91(15) . 2_556
O6 Mo4 O1 77.32(12) 2_556 2_556
O2 Mo4 O1 73.72(12) . 2_556
O12 Mo4 O9 164.01(14) . 2_556
O13 Mo4 O9 88.86(14) . 2_556
O6 Mo4 O9 83.79(13) 2_556 2_556
O2 Mo4 O9 72.00(12) . 2_556
O1 Mo4 O9 72.12(11) 2_556 2_556
O12 Mo4 Mo2 85.23(12) . .
O13 Mo4 Mo2 137.44(12) . .
O6 Mo4 Mo2 119.29(10) 2_556 .
O2 Mo4 Mo2 35.03(9) . .
O1 Mo4 Mo2 41.99(8) 2_556 .
O9 Mo4 Mo2 79.37(7) 2_556 .
Mo2 O1 Mo4 91.91(12) 2_556 2_556
Mo2 O1 Mo3 91.81(11) 2_556 .
Mo4 O1 Mo3 162.68(14) 2_556 .
Mo2 O1 Mo2 104.77(12) 2_556 .
Mo4 O1 Mo2 97.67(11) 2_556 .
Mo3 O1 Mo2 97.72(12) . .
Mo2 O1 Mo1 164.22(14) 2_556 .
Mo4 O1 Mo1 86.07(10) 2_556 .
Mo3 O1 Mo1 85.77(10) . .
Mo2 O1 Mo1 91.01(10) . .
Mo2 O2 Mo4 108.90(15) . .
Mo2 O2 Mo3 110.48(13) . .
Mo4 O2 Mo3 103.39(13) . .
Mo2 O3 Mo1 117.66(15) . .
Mo3 O4 Mo1 116.87(17) . .
Mo1 O6 Mo4 117.93(16) . 2_556
Mo2 O9 Mo3 109.45(14) . 2_556
Mo2 O9 Mo4 109.20(13) . 2_556
Mo3 O9 Mo4 103.97(13) 2_556 2_556
N1 Cu N2 168.9(3) . 1_545
C1 N1 C5 116.4(9) . .
C1 N1 Cu 120.1(7) . .
C5 N1 Cu 122.6(6) . .
N1 C1 C2 124.6(9) . .
N1 C1 H1 117.7 . .
C2 C1 H1 117.7 . .
C1 C2 C3 119.7(8) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C4 C3 C2 116.0(9) . .
C4 C3 C6 122.0(8) . .
C2 C3 C6 121.9(7) . .
C5 C4 C3 119.3(8) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
N1 C5 C4 124.0(7) . .
N1 C5 H5 118.0 . .
C4 C5 H5 118.0 . .
C10 C6 C7 116.6(9) . .
C10 C6 C3 120.5(7) . .
C7 C6 C3 122.9(7) . .
C8 C7 C6 120.2(7) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
N2 C8 C7 122.6(8) . .
N2 C8 H8 118.7 . .
C7 C8 H8 118.7 . .
C8 N2 C9 117.5(9) . .
C8 N2 Cu 126.3(7) . 1_565
C9 N2 Cu 116.2(6) . 1_565
N2 C9 C10 123.7(8) . .
N2 C9 H9 118.2 . .
C10 C9 H9 118.2 . .
C9 C10 C6 119.4(8) . .
C9 C10 H10 120.3 . .
C6 C10 H10 120.3 . .
H31 N3 H32 95(6) . .
H31 N3 H33 119(6) . .
H32 N3 H33 89(6) . .
H31 N3 H34 120(6) . .
H32 N3 H34 118(7) . .
H33 N3 H34 111(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O7 1.699(4) .
Mo1 O5 1.721(4) .
Mo1 O6 1.904(3) .
Mo1 O4 1.936(3) .
Mo1 O3 2.276(3) .
Mo1 O1 2.477(3) .
Mo2 O8 1.699(3) .
Mo2 O3 1.749(3) .
Mo2 O2 1.949(3) .
Mo2 O9 1.966(3) .
Mo2 O1 2.150(3) 2_556
Mo2 O1 2.366(3) .
Mo2 Mo4 3.2126(6) .
Mo3 O11 1.699(4) .
Mo3 O10 1.713(4) .
Mo3 O4 1.911(3) .
Mo3 O9 1.985(3) 2_556
Mo3 O1 2.338(3) .
Mo3 O2 2.354(3) .
Mo4 O12 1.699(3) .
Mo4 O13 1.703(4) .
Mo4 O6 1.916(3) 2_556
Mo4 O2 1.999(3) .
Mo4 O1 2.316(3) 2_556
Mo4 O9 2.350(3) 2_556
O1 Mo2 2.150(3) 2_556
O1 Mo4 2.316(3) 2_556
O6 Mo4 1.916(3) 2_556
O9 Mo3 1.985(3) 2_556
O9 Mo4 2.350(3) 2_556
Cu N1 1.720(8) .
Cu N2 1.721(8) 1_545
N1 C1 1.315(9) .
N1 C5 1.354(11) .
C1 C2 1.343(12) .
C1 H1 0.9300 .
C2 C3 1.418(11) .
C2 H2 0.9300 .
C3 C4 1.395(10) .
C3 C6 1.453(12) .
C4 C5 1.356(12) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C10 1.397(11) .
C6 C7 1.416(10) .
C7 C8 1.353(12) .
C7 H7 0.9300 .
C8 N2 1.343(9) .
C8 H8 0.9300 .
N2 C9 1.350(10) .
N2 Cu 1.721(8) 1_565
C9 C10 1.353(13) .
C9 H9 0.9300 .
C10 H10 0.9300 .
N3 H31 0.870(5) .
N3 H32 0.870(5) .
N3 H33 0.870(5) .
N3 H34 0.870(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H31 O8 0.870(5) 2.15(3) 2.967(6) 156(6) 2_556 y
N3 H32 O5 0.870(5) 2.22(2) 3.063(7) 163(6) . y
N3 H33 O5 0.870(5) 2.13(3) 2.931(7) 153(6) 2_666 y
N3 H34 O4 0.870(5) 2.18(3) 3.005(6) 159(6) 1_655 y
