#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:43:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180516 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/85/7218564.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_7218564
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            'C44 H0 Mo8 N4 O27'
_chemical_formula_weight         1784.00
_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                 94.6030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.6345(9)
_cell_length_b                   12.1211(7)
_cell_length_c                   16.5893(10)
_cell_measurement_temperature    188(2)
_cell_volume                     3133.7(3)
_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      188(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19651
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  0.8544
_exptl_absorpt_correction_T_min  0.7063
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0506P)²+10.2145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                5072
_reflns_number_total             6162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4gc01411a1.cif
_cod_data_source_block           x182
_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      P2(1)/n
_cod_database_code               7218564
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 0.3629(4) 0.8861(5) 0.1033(4) 0.0371(15) Uani 1 1 d .
Mo1 Mo 0.10177(3) 1.04536(4) 1.04099(3) 0.01760(12) Uani 1 1 d .
Mo2 Mo -0.02815(3) 0.84861(4) 1.13009(3) 0.02248(13) Uani 1 1 d .
Mo3 Mo 0.08861(3) 0.79684(4) 0.97158(3) 0.01981(13) Uani 1 1 d .
Mo4 Mo 0.01973(3) 0.90117(4) 0.79892(3) 0.02419(13) Uani 1 1 d .
O1 O 0.0971(2) 0.8902(3) 1.0715(2) 0.0202(8) Uani 1 1 d .
O2 O -0.0430(2) 1.0250(3) 1.0677(2) 0.0183(8) Uani 1 1 d .
O3 O 0.1074(2) 1.0972(3) 1.1398(2) 0.0236(8) Uani 1 1 d .
O4 O 0.0477(2) 1.1760(3) 0.9892(2) 0.0198(8) Uani 1 1 d .
O5 O 0.2029(2) 1.0575(3) 1.0125(2) 0.0244(8) Uani 1 1 d .
O6 O -0.1334(3) 0.8411(4) 1.1488(2) 0.0329(10) Uani 1 1 d .
O7 O 0.0151(3) 0.7267(3) 1.1639(3) 0.0344(10) Uani 1 1 d .
O8 O 0.0313(2) 0.7731(3) 0.8689(2) 0.0252(9) Uani 1 1 d .
O9 O 0.1916(2) 0.8184(3) 0.9484(2) 0.0262(9) Uani 1 1 d .
O10 O 0.0886(3) 0.6678(3) 1.0122(3) 0.0313(9) Uani 1 1 d .
O11 O -0.0155(2) 1.0530(3) 0.7879(2) 0.0260(9) Uani 1 1 d .
O12 O 0.1244(3) 0.9144(4) 0.7791(2) 0.0328(10) Uani 1 1 d .
O13 O -0.0301(3) 0.8449(4) 0.7142(3) 0.0399(11) Uani 1 1 d .
N1 N 0.3313(3) 0.9191(4) 0.7951(3) 0.0286(11) Uani 1 1 d .
N2 N 0.2394(3) 0.5152(4) 0.1593(3) 0.0380(13) Uani 1 1 d .
C1 C 0.3854(4) 0.9543(6) 0.7409(4) 0.0402(16) Uani 1 1 d .
C2 C 0.4120(4) 1.0646(6) 0.7428(5) 0.0465(18) Uani 1 1 d .
C3 C 0.3830(4) 1.1352(6) 0.8001(5) 0.0453(18) Uani 1 1 d .
C4 C 0.3268(4) 1.0967(5) 0.8544(4) 0.0369(15) Uani 1 1 d .
C5 C 0.3015(4) 0.9869(5) 0.8506(4) 0.0289(13) Uani 1 1 d .
C6 C 0.3035(4) 0.8009(5) 0.7950(4) 0.0335(14) Uani 1 1 d .
C7 C 0.3635(4) 0.7324(5) 0.8519(4) 0.0363(15) Uani 1 1 d .
C8 C 0.3242(5) 0.6170(5) 0.8596(4) 0.0401(16) Uani 1 1 d .
C9 C 0.3846(5) 0.5400(5) 0.9119(4) 0.0442(17) Uani 1 1 d .
C10 C 0.3418(6) 0.4270(6) 0.9243(5) 0.055(2) Uani 1 1 d .
C11 C 0.4062(6) 0.3486(7) 0.9715(5) 0.066(2) Uani 1 1 d .
C12 C 0.1709(5) 0.4688(6) 0.1150(5) 0.054(2) Uani 1 1 d .
C13 C 0.1753(5) 0.3579(6) 0.0942(5) 0.056(2) Uani 1 1 d .
C14 C 0.2467(5) 0.2954(6) 0.1176(5) 0.0513(19) Uani 1 1 d .
C15 C 0.3146(5) 0.3440(6) 0.1640(5) 0.0476(18) Uani 1 1 d .
C16 C 0.3086(4) 0.4537(6) 0.1840(4) 0.0416(16) Uani 1 1 d .
C17 C 0.2391(5) 0.6348(5) 0.1795(4) 0.0420(17) Uani 1 1 d .
C18 C 0.2920(4) 0.7001(5) 0.1205(4) 0.0353(15) Uani 1 1 d .
C19 C 0.3042(4) 0.8165(5) 0.1534(4) 0.0368(15) Uani 1 1 d .
C21 C 0.3796(4) 0.9998(5) 0.1404(4) 0.0427(17) Uani 1 1 d .
C22 C 0.4372(5) 1.0716(7) 0.0911(5) 0.059(2) Uani 1 1 d .
O1W O 0.0447(9) 0.4705(11) 0.9291(8) 0.093(5) Uani 0.50 1 d P
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
C21 C20 C19 111.6(6) . .
O5 Mo1 O3 104.62(18) . .
O5 Mo1 O1 102.25(16) . .
O3 Mo1 O1 95.91(16) . .
O5 Mo1 O4 100.77(16) . .
O3 Mo1 O4 96.19(16) . .
O1 Mo1 O4 150.29(15) . .
O5 Mo1 O2 98.47(16) . 3_577
O3 Mo1 O2 156.91(15) . 3_577
O1 Mo1 O2 79.16(14) . 3_577
O4 Mo1 O2 79.10(14) . 3_577
O5 Mo1 O2 174.56(15) . .
O3 Mo1 O2 80.70(15) . .
O1 Mo1 O2 78.05(13) . .
O4 Mo1 O2 77.29(13) . .
O2 Mo1 O2 76.20(14) 3_577 .
O6 Mo2 O7 104.9(2) . .
O6 Mo2 O11 101.57(19) . 3_577
O7 Mo2 O11 101.48(19) . 3_577
O6 Mo2 O4 95.70(17) . 3_577
O7 Mo2 O4 102.81(18) . 3_577
O11 Mo2 O4 145.28(16) 3_577 3_577
O6 Mo2 O1 162.40(16) . .
O7 Mo2 O1 90.05(17) . .
O11 Mo2 O1 84.03(15) 3_577 .
O4 Mo2 O1 71.57(13) 3_577 .
O6 Mo2 O2 93.76(16) . .
O7 Mo2 O2 161.18(17) . .
O11 Mo2 O2 76.34(14) 3_577 .
O4 Mo2 O2 72.65(13) 3_577 .
O1 Mo2 O2 71.15(12) . .
O10 Mo3 O9 105.07(19) . .
O10 Mo3 O8 101.67(19) . .
O9 Mo3 O8 102.05(17) . .
O10 Mo3 O1 101.16(18) . .
O9 Mo3 O1 95.70(17) . .
O8 Mo3 O1 146.17(15) . .
O10 Mo3 O4 89.44(16) . 3_577
O9 Mo3 O4 162.63(16) . 3_577
O8 Mo3 O4 83.89(14) . 3_577
O1 Mo3 O4 71.71(13) . 3_577
O10 Mo3 O2 160.75(16) . 3_577
O9 Mo3 O2 93.88(15) . 3_577
O8 Mo3 O2 77.17(14) . 3_577
O1 Mo3 O2 73.06(13) . 3_577
O4 Mo3 O2 71.31(12) 3_577 3_577
O13 Mo4 O12 105.2(2) . .
O13 Mo4 O11 101.36(19) . .
O12 Mo4 O11 99.41(19) . .
O13 Mo4 O8 100.9(2) . .
O12 Mo4 O8 98.41(18) . .
O11 Mo4 O8 146.61(16) . .
O13 Mo4 O3 90.81(18) . 3_577
O12 Mo4 O3 163.94(17) . 3_577
O11 Mo4 O3 77.50(15) . 3_577
O8 Mo4 O3 77.58(15) . 3_577
O13 Mo4 O2 160.95(18) . 3_577
O12 Mo4 O2 93.80(16) . 3_577
O11 Mo4 O2 75.58(14) . 3_577
O8 Mo4 O2 75.26(14) . 3_577
O3 Mo4 O2 70.15(12) 3_577 3_577
Mo1 O1 Mo3 109.32(16) . .
Mo1 O1 Mo2 111.76(16) . .
Mo3 O1 Mo2 102.88(15) . .
Mo1 O2 Mo3 91.84(12) 3_577 3_577
Mo1 O2 Mo1 103.80(14) 3_577 .
Mo3 O2 Mo1 97.27(13) 3_577 .
Mo1 O2 Mo2 91.66(12) 3_577 .
Mo3 O2 Mo2 164.45(16) 3_577 .
Mo1 O2 Mo2 96.59(12) . .
Mo1 O2 Mo4 162.88(17) 3_577 3_577
Mo3 O2 Mo4 86.13(11) 3_577 3_577
Mo1 O2 Mo4 93.32(12) . 3_577
Mo2 O2 Mo4 86.07(11) . 3_577
Mo1 O3 Mo4 115.83(18) . 3_577
Mo1 O4 Mo2 109.82(16) . 3_577
Mo1 O4 Mo3 111.60(16) . 3_577
Mo2 O4 Mo3 103.29(15) 3_577 3_577
Mo3 O8 Mo4 115.73(19) . .
Mo2 O11 Mo4 116.69(18) 3_577 .
C5 N1 C1 122.2(6) . .
C5 N1 C6 117.9(5) . .
C1 N1 C6 119.9(5) . .
C16 N2 C12 120.6(6) . .
C16 N2 C17 119.1(5) . .
C12 N2 C17 120.3(6) . .
N1 C1 C2 119.2(6) . .
C3 C2 C1 119.6(6) . .
C2 C3 C4 119.8(7) . .
C5 C4 C3 119.1(6) . .
N1 C5 C4 120.2(6) . .
N1 C6 C7 110.9(5) . .
C6 C7 C8 108.5(5) . .
C7 C8 C9 111.5(6) . .
C10 C9 C8 111.0(6) . .
C9 C10 C11 109.8(7) . .
N2 C12 C13 118.6(7) . .
C14 C13 C12 121.0(7) . .
C13 C14 C15 119.3(7) . .
C16 C15 C14 118.5(7) . .
N2 C16 C15 121.9(6) . .
N2 C17 C18 110.2(6) . .
C19 C18 C17 107.8(5) . .
C18 C19 C20 112.2(6) . .
C20 C21 C22 112.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C20 C21 1.523(9) .
C20 C19 1.538(9) .
Mo1 O5 1.694(4) .
Mo1 O3 1.751(4) .
Mo1 O1 1.951(4) .
Mo1 O4 1.961(4) .
Mo1 O2 2.135(3) 3_577
Mo1 O2 2.353(3) .
Mo2 O6 1.701(4) .
Mo2 O7 1.702(4) .
Mo2 O11 1.895(4) 3_577
Mo2 O4 2.000(4) 3_577
Mo2 O1 2.310(4) .
Mo2 O2 2.378(3) .
Mo3 O10 1.703(4) .
Mo3 O9 1.706(4) .
Mo3 O8 1.882(4) .
Mo3 O1 2.003(4) .
Mo3 O4 2.301(4) 3_577
Mo3 O2 2.350(3) 3_577
Mo4 O13 1.694(4) .
Mo4 O12 1.703(4) .
Mo4 O11 1.925(4) .
Mo4 O8 1.938(4) .
Mo4 O3 2.304(4) 3_577
Mo4 O2 2.388(3) 3_577
O2 Mo1 2.135(3) 3_577
O2 Mo3 2.350(3) 3_577
O2 Mo4 2.388(3) 3_577
O3 Mo4 2.304(4) 3_577
O4 Mo2 2.000(4) 3_577
O4 Mo3 2.301(4) 3_577
O11 Mo2 1.895(4) 3_577
N1 C5 1.345(7) .
N1 C1 1.350(8) .
N1 C6 1.497(8) .
N2 C16 1.351(8) .
N2 C12 1.369(8) .
N2 C17 1.487(8) .
C1 C2 1.399(10) .
C2 C3 1.383(10) .
C3 C4 1.389(9) .
C4 C5 1.388(8) .
C6 C7 1.523(9) .
C7 C8 1.537(9) .
C8 C9 1.546(9) .
C9 C10 1.544(10) .
C10 C11 1.551(11) .
C12 C13 1.392(11) .
C13 C14 1.378(11) .
C14 C15 1.392(10) .
C15 C16 1.376(10) .
C17 C18 1.548(9) .
C18 C19 1.520(8) .
C21 C22 1.534(10) .
