#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:43:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180516 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/85/7218563.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_7218563
loop_
_publ_author_name
'Zhou, Ming-Dong'
'Liu, Mei-Ju'
'Huang, Liang-Liang'
'Zhang, Jian'
'Wang, Jing-Yun'
'Li, Xue-Bing'
'Kühn, Fritz E.'
'Zang, Shu-Liang'
_publ_section_title
;
 Olefin epoxidation with hydrogen peroxide using octamolybdate-based
 self-separating catalysts
;
_journal_issue                   2
_journal_name_full               'Green Chem.'
_journal_page_first              1186
_journal_paper_doi               10.1039/C4GC01411A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C40 H0 Mo8 N8 O26'
_chemical_formula_weight         1776.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.3970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.4264(14)
_cell_length_b                   10.8002(9)
_cell_length_c                   17.5844(15)
_cell_measurement_temperature    273(2)
_cell_volume                     3100.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19087
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.643
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.974
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6096
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0751P)²+11.9572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                4663
_reflns_number_total             6096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4gc01411a1.cif
_cod_data_source_block           t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218563--7218564.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7218563
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C20 C 0.4092(19) -0.057(3) 0.5235(18) 0.269(14) Uani 1 1 d U
C11 C 0.3732(9) 0.7789(12) 0.6668(10) 0.118(5) Uani 1 1 d .
C7 C 0.6192(9) 0.6047(11) 0.6616(8) 0.109(5) Uani 1 1 d .
C1 C 0.8980(10) 1.0337(10) 0.5445(10) 0.144(8) Uani 1 1 d .
C14 C 0.3165(8) 0.5720(10) 0.6694(7) 0.082(3) Uani 1 1 d .
C2 C 0.7745(7) 1.0775(8) 0.6155(6) 0.077(3) Uani 1 1 d .
C6 C 0.6485(6) 0.7280(9) 0.6317(6) 0.066(3) Uani 1 1 d .
C9 C 0.5405(12) 0.4121(15) 0.6225(12) 0.151(7) Uani 1 1 d .
C8 C 0.5705(11) 0.5335(14) 0.6006(10) 0.143(7) Uani 1 1 d .
C10 C 0.6031(11) 0.3165(14) 0.6352(10) 0.135(6) Uani 1 1 d .
C12 C 0.4118(9) 0.5990(10) 0.7710(6) 0.102(5) Uani 1 1 d .
C3 C 0.7257(6) 1.0100(8) 0.6567(6) 0.069(3) Uani 1 1 d .
C4 C 0.8193(6) 0.8830(7) 0.6149(6) 0.072(3) Uani 1 1 d .
C13 C 0.3738(6) 0.4914(8) 0.7775(5) 0.062(2) Uani 1 1 d .
C5 C 0.7159(5) 0.7797(7) 0.6895(6) 0.058(2) Uani 1 1 d .
C15 C 0.2716(8) 0.3577(13) 0.6939(8) 0.113(5) Uani 1 1 d .
C16 C 0.3270(12) 0.2729(13) 0.6425(8) 0.145(7) Uani 1 1 d .
Mo1 Mo 0.54714(3) 0.12995(5) 1.04846(3) 0.03179(17) Uani 1 1 d .
Mo2 Mo 0.66270(3) -0.05231(5) 0.96316(3) 0.03487(17) Uani 1 1 d .
Mo3 Mo 0.43136(4) 0.17826(5) 0.89110(4) 0.03591(18) Uani 1 1 d .
Mo4 Mo 0.54760(4) -0.00428(7) 0.80350(4) 0.0453(2) Uani 1 1 d .
N1 N 0.3663(7) 0.6529(8) 0.7025(6) 0.094(3) Uani 1 1 d .
N2 N 0.3193(4) 0.4774(7) 0.7132(4) 0.0595(19) Uani 1 1 d .
N3 N 0.8330(6) 0.9968(6) 0.5922(6) 0.089(3) Uani 1 1 d .
N4 N 0.7536(4) 0.8887(6) 0.6554(4) 0.0557(18) Uani 1 1 d .
O1 O 0.4396(3) 0.1870(4) 1.0058(3) 0.0359(11) Uani 1 1 d .
O2 O 0.5357(3) 0.0451(4) 0.9381(3) 0.0315(10) Uani 1 1 d .
O3 O 0.4443(3) 0.0799(5) 0.8042(3) 0.0448(12) Uani 1 1 d .
O4 O 0.6283(3) -0.0009(4) 1.0642(3) 0.0337(10) Uani 1 1 d .
O5 O 0.7154(3) 0.0785(5) 0.9489(3) 0.0525(14) Uani 1 1 d .
O6 O 0.6057(3) 0.2529(4) 1.0298(3) 0.0486(13) Uani 1 1 d .
O7 O 0.7351(3) -0.1592(5) 0.9929(3) 0.0476(13) Uani 1 1 d .
O8 O 0.4957(3) 0.2987(4) 0.8792(3) 0.0495(13) Uani 1 1 d .
O9 O 0.6289(3) -0.1058(5) 0.8621(3) 0.0426(12) Uani 1 1 d .
O10 O 0.5311(3) 0.1485(4) 1.1444(3) 0.0426(12) Uani 1 1 d .
O11 O 0.6084(3) 0.1194(6) 0.7915(3) 0.0613(16) Uani 1 1 d .
O12 O 0.3361(3) 0.2377(5) 0.8672(3) 0.0471(12) Uani 1 1 d .
O13 O 0.5377(4) -0.0778(7) 0.7175(3) 0.0699(18) Uani 1 1 d .
C18 C 0.3129(17) 0.068(3) 0.5690(15) 0.197(10) Uani 1 1 d U
C17 C 0.2946(12) 0.1443(17) 0.6374(11) 0.148(6) Uani 1 1 d U
C19 C 0.3870(14) 0.073(2) 0.5841(12) 0.165(7) Uani 1 1 d U
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
C8 C7 C6 111.7(12) . .
N2 C14 N1 106.9(10) . .
C3 C2 N3 106.9(7) . .
C5 C6 C7 108.8(9) . .
C10 C9 C8 114.9(17) . .
C9 C8 C7 116.4(15) . .
C13 C12 N1 102.5(9) . .
C2 C3 N4 106.4(7) . .
N3 C4 N4 106.8(7) . .
C12 C13 N2 107.1(8) . .
N4 C5 C6 108.9(7) . .
N2 C15 C16 107.1(9) . .
C17 C16 C15 109.9(14) . .
O6 Mo1 O10 104.3(2) . .
O6 Mo1 O4 101.6(2) . .
O10 Mo1 O4 96.9(2) . .
O6 Mo1 O1 100.9(2) . .
O10 Mo1 O1 96.2(2) . .
O4 Mo1 O1 150.13(18) . .
O6 Mo1 O2 98.9(2) . .
O10 Mo1 O2 156.8(2) . .
O4 Mo1 O2 78.87(18) . .
O1 Mo1 O2 78.48(18) . .
O6 Mo1 O2 174.6(2) . 3_657
O10 Mo1 O2 81.03(19) . 3_657
O4 Mo1 O2 78.29(17) . 3_657
O1 Mo1 O2 77.45(17) . 3_657
O2 Mo1 O2 75.74(17) . 3_657
O5 Mo2 O7 105.1(3) . .
O5 Mo2 O9 102.6(3) . .
O7 Mo2 O9 101.8(2) . .
O5 Mo2 O4 95.7(2) . .
O7 Mo2 O4 99.9(2) . .
O9 Mo2 O4 146.72(19) . .
O5 Mo2 O1 161.8(2) . 3_657
O7 Mo2 O1 90.1(2) . 3_657
O9 Mo2 O1 83.44(19) . 3_657
O4 Mo2 O1 71.55(16) . 3_657
O5 Mo2 O2 93.3(2) . .
O7 Mo2 O2 161.0(2) . .
O9 Mo2 O2 78.31(18) . .
O4 Mo2 O2 73.04(17) . .
O1 Mo2 O2 70.94(15) 3_657 .
O12 Mo3 O8 104.3(2) . .
O12 Mo3 O3 101.3(2) . .
O8 Mo3 O3 101.7(2) . .
O12 Mo3 O1 100.8(2) . .
O8 Mo3 O1 96.6(2) . .
O3 Mo3 O1 146.7(2) . .
O12 Mo3 O2 161.1(2) . .
O8 Mo3 O2 94.2(2) . .
O3 Mo3 O2 78.10(19) . .
O1 Mo3 O2 72.97(16) . .
O12 Mo3 O4 89.1(2) . 3_657
O8 Mo3 O4 163.8(2) . 3_657
O3 Mo3 O4 84.26(19) . 3_657
O1 Mo3 O4 71.54(16) . 3_657
O2 Mo3 O4 72.03(15) . 3_657
O11 Mo4 O13 104.9(3) . .
O11 Mo4 O3 99.3(3) . .
O13 Mo4 O3 103.3(3) . .
O11 Mo4 O9 97.6(3) . .
O13 Mo4 O9 101.6(3) . .
O3 Mo4 O9 145.1(2) . .
O11 Mo4 O10 163.0(2) . 3_657
O13 Mo4 O10 92.1(3) . 3_657
O3 Mo4 O10 77.3(2) . 3_657
O9 Mo4 O10 77.7(2) . 3_657
O11 Mo4 O2 93.4(2) . .
O13 Mo4 O2 161.7(3) . .
O3 Mo4 O2 74.09(18) . .
O9 Mo4 O2 74.57(17) . .
O10 Mo4 O2 69.60(15) 3_657 .
C14 N1 C12 110.0(8) . .
C14 N1 C11 119.7(11) . .
C12 N1 C11 130.2(11) . .
C14 N2 C13 112.7(9) . .
C14 N2 C15 124.0(10) . .
C13 N2 C15 123.2(8) . .
C4 N3 C2 110.3(7) . .
C4 N3 C1 125.4(7) . .
C2 N3 C1 124.2(7) . .
C4 N4 C3 109.5(7) . .
C4 N4 C5 124.5(6) . .
C3 N4 C5 126.0(7) . .
Mo1 O1 Mo3 109.3(2) . .
Mo1 O1 Mo2 111.1(2) . 3_657
Mo3 O1 Mo2 103.68(19) . 3_657
Mo1 O2 Mo3 92.54(15) . .
Mo1 O2 Mo2 92.01(17) . .
Mo3 O2 Mo2 163.1(2) . .
Mo1 O2 Mo1 104.26(17) . 3_657
Mo3 O2 Mo1 96.98(15) . 3_657
Mo2 O2 Mo1 97.67(15) . 3_657
Mo1 O2 Mo4 163.9(2) . .
Mo3 O2 Mo4 85.79(15) . .
Mo2 O2 Mo4 85.34(13) . .
Mo1 O2 Mo4 91.82(14) 3_657 .
Mo3 O3 Mo4 116.7(3) . .
Mo1 O4 Mo2 109.4(2) . .
Mo1 O4 Mo3 109.78(19) . 3_657
Mo2 O4 Mo3 104.02(17) . 3_657
Mo2 O9 Mo4 116.1(2) . .
Mo1 O10 Mo4 117.5(2) . 3_657
C19 C18 C17 95(2) . .
C16 C17 C18 117.0(18) . .
C18 C19 C20 96(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C20 C19 1.83(4) .
C11 N1 1.509(14) .
C7 C8 1.480(19) .
C7 C6 1.529(14) .
C1 N3 1.483(11) .
C14 N2 1.277(12) .
C14 N1 1.290(15) .
C2 C3 1.352(12) .
C2 N3 1.392(11) .
C6 C5 1.525(14) .
C9 C10 1.46(2) .
C9 C8 1.467(19) .
C12 C13 1.330(13) .
C12 N1 1.466(15) .
C3 N4 1.389(10) .
C4 N3 1.319(10) .
C4 N4 1.359(9) .
C13 N2 1.371(11) .
C5 N4 1.487(9) .
C15 N2 1.530(13) .
C15 C16 1.63(2) .
C16 C17 1.49(2) .
Mo1 O6 1.693(5) .
Mo1 O10 1.748(5) .
Mo1 O4 1.941(4) .
Mo1 O1 1.942(5) .
Mo1 O2 2.136(4) .
Mo1 O2 2.356(4) 3_657
Mo2 O5 1.690(5) .
Mo2 O7 1.698(5) .
Mo2 O9 1.892(5) .
Mo2 O4 2.002(4) .
Mo2 O1 2.332(4) 3_657
Mo2 O2 2.334(4) .
Mo3 O12 1.701(5) .
Mo3 O8 1.704(5) .
Mo3 O3 1.892(5) .
Mo3 O1 2.008(5) .
Mo3 O2 2.318(4) .
Mo3 O4 2.329(4) 3_657
Mo4 O11 1.696(6) .
Mo4 O13 1.699(6) .
Mo4 O3 1.926(5) .
Mo4 O9 1.934(5) .
Mo4 O10 2.280(5) 3_657
Mo4 O2 2.455(4) .
O1 Mo2 2.332(4) 3_657
O2 Mo1 2.356(4) 3_657
O4 Mo3 2.329(4) 3_657
O10 Mo4 2.280(5) 3_657
C18 C19 1.22(3) .
C18 C17 1.51(3) .
