#------------------------------------------------------------------------------
#$Date: 2017-04-29 04:51:32 +0300 (Sat, 29 Apr 2017) $
#$Revision: 195862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/81/7228155.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_7228155
loop_
_publ_author_name
'Wang, Xiuli'
'Sun, Junjun'
'Lin, Hongyan'
'Chang, Zhihan'
'Liu, Guocheng'
'Wang, Xiang'
_publ_section_title
;
 A series of novel Anderson-type Polyoxometalate-based MnII Complexes
 constructed from pyridyl-derivatives: Assembly, structures,
 electrochemical and photocatalytic properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00659D
_journal_year                    2017
_chemical_formula_sum            'C14 H36 Mn2 Mo6 N4 O36 Te'
_chemical_formula_weight         1649.59
_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
;
2016-12-27 deposited with the CCDC.
2017-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                97.0350(10)
_cell_angle_beta                 99.1390(10)
_cell_angle_gamma                116.0830(10)
_cell_formula_units_Z            1
_cell_length_a                   9.9460(4)
_cell_length_b                   10.7000(5)
_cell_length_c                   10.8400(5)
_cell_measurement_reflns_used    4566
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.3344
_cell_measurement_theta_min      2.1708
_cell_volume                     998.63(8)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  '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     0.71069
_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7434
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    3.268
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    2.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4959
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0240
_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)+(0.0308P)²+2.7639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                4494
_reflns_number_total             4992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00659d2.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7228155
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
Te1 Te 0.0000 0.0000 0.5000 0.00830(6) Uani 1 2 d S
Mo1 Mo 0.16785(3) -0.02714(3) 0.26504(2) 0.01271(6) Uani 1 1 d .
Mn1 Mn -0.38151(5) 0.35280(5) 0.60828(5) 0.01408(10) Uani 1 1 d .
O1 O -0.2062(3) 0.3007(3) 0.5767(2) 0.0232(5) Uani 1 1 d .
N1 N -0.6340(4) 0.3314(4) 1.0883(3) 0.0362(8) Uani 1 1 d .
H1B H -0.6469 0.3647 1.1592 0.043 Uiso 1 1 calc R
O1W O -0.4527(3) 0.3388(3) 0.4014(2) 0.0205(5) Uani 1 1 d .
H1WA H -0.4394 0.4101 0.3683 0.025 Uiso 1 1 d R
H1WB H -0.5288 0.2657 0.3516 0.025 Uiso 1 1 d R
C1 C -0.7599(4) 0.2365(4) 0.9919(4) 0.0265(8) Uani 1 1 d .
H1A H -0.8593 0.2074 1.0030 0.032 Uiso 1 1 calc R
Mo2 Mo 0.09714(3) 0.24642(3) 0.33004(2) 0.01183(6) Uani 1 1 d .
O2 O -0.2978(3) 0.3730(3) 0.8141(2) 0.0239(5) Uani 1 1 d .
N2 N -0.1983(3) 0.3856(4) 1.0188(3) 0.0261(7) Uani 1 1 d .
H2B H -0.2145 0.3791 1.0939 0.031 Uiso 1 1 calc R
C2 C -0.7370(3) 0.1865(3) 0.8818(3) 0.0148(6) Uani 1 1 d .
H2A H -0.8225 0.1220 0.8174 0.018 Uiso 1 1 calc R
O2W O -0.5713(3) 0.3962(3) 0.6368(2) 0.0209(5) Uani 1 1 d .
H2WB H -0.6651 0.3364 0.6289 0.025 Uiso 1 1 d R
H23 H -0.6474 0.3438 0.5693 0.025 Uiso 1 1 d R
Mo3 Mo -0.03748(3) 0.28795(3) 0.58290(3) 0.01365(7) Uani 1 1 d .
C3 C -0.5967(4) 0.2254(4) 0.8605(3) 0.0213(7) Uani 1 1 d .
H3A H -0.5865 0.1886 0.7823 0.026 Uiso 1 1 calc R
O3W O -0.5330(3) 0.1267(3) 0.5943(2) 0.0235(5) Uani 1 1 d .
H3WA H -0.6219 0.0625 0.5523 0.028 Uiso 1 1 d R
H3WB H -0.4993 0.0916 0.6502 0.028 Uiso 1 1 d R
C4 C -0.4671(3) 0.3200(4) 0.9542(3) 0.0180(6) Uani 1 1 d .
O4W O -0.3422(6) 0.0412(5) 1.0220(5) 0.0887(16) Uani 1 1 d U
H4WA H -0.2958 0.1089 1.0879 0.106 Uiso 1 1 d R
H4WB H -0.2744 0.0363 0.9858 0.106 Uiso 1 1 d R
O5W O -0.3134(4) 0.2426(4) 1.2333(3) 0.0462(8) Uani 1 1 d .
H5WA H -0.3180 0.3185 1.2596 0.055 Uiso 1 1 d R
H5WB H -0.2477 0.2372 1.2900 0.055 Uiso 1 1 d R
C5 C -0.4862(4) 0.3735(4) 1.0707(3) 0.0218(7) Uani 1 1 d .
H5A H -0.4007 0.4366 1.1359 0.026 Uiso 1 1 calc R
O6 O -0.0221(3) 0.2221(2) 0.7371(2) 0.0162(4) Uani 1 1 d .
C6 C -0.3136(4) 0.3622(4) 0.9238(3) 0.0191(6) Uani 1 1 d .
O7 O 0.1042(3) -0.0375(3) 0.1067(2) 0.0252(5) Uani 1 1 d .
C7 C -0.0433(4) 0.4222(4) 1.0003(4) 0.0259(8) Uani 1 1 d .
H7A H -0.0514 0.3656 0.9197 0.039 Uiso 1 1 calc R
H7B H 0.0126 0.4002 1.0685 0.039 Uiso 1 1 calc R
O8 O -0.1667(2) 0.0375(2) 0.5273(2) 0.0117(4) Uani 1 1 d .
O9 O -0.0607(3) 0.2614(2) 0.3964(2) 0.0170(5) Uani 1 1 d .
O10 O -0.0320(2) 0.0107(2) 0.32177(19) 0.0116(4) Uani 1 1 d .
O11 O 0.2480(2) 0.1747(2) 0.3269(2) 0.0146(4) Uani 1 1 d .
O12 O -0.1245(2) -0.2042(2) 0.4637(2) 0.0119(4) Uani 1 1 d .
O13 O 0.2405(3) 0.4228(2) 0.3711(2) 0.0213(5) Uani 1 1 d .
O14 O 0.1104(3) 0.4558(3) 0.6337(3) 0.0291(6) Uani 1 1 d .
O15 O 0.0171(3) 0.2143(3) 0.1716(2) 0.0223(5) Uani 1 1 d .
O17 O 0.3399(3) -0.0321(3) 0.2790(3) 0.0250(5) Uani 1 1 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'
Mn Mn 0.3368 0.7283 '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'
Te Te -0.5308 1.6751 '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
O8 Te1 O8 180.00(3) . 2_556
O8 Te1 O12 85.97(9) . 2_556
O8 Te1 O12 94.03(9) 2_556 2_556
O8 Te1 O12 94.03(9) . .
O8 Te1 O12 85.97(9) 2_556 .
O12 Te1 O12 180.0 2_556 .
O8 Te1 O10 94.04(9) . .
O8 Te1 O10 85.96(9) 2_556 .
O12 Te1 O10 86.15(9) 2_556 .
O12 Te1 O10 93.85(9) . .
O8 Te1 O10 85.96(9) . 2_556
O8 Te1 O10 94.04(9) 2_556 2_556
O12 Te1 O10 93.85(9) 2_556 2_556
O12 Te1 O10 86.15(9) . 2_556
O10 Te1 O10 180.0 . 2_556
O7 Mo1 O17 105.79(13) . .
O7 Mo1 O11 98.90(11) . .
O17 Mo1 O11 98.53(11) . .
O7 Mo1 O6 95.18(11) . 2_556
O17 Mo1 O6 103.13(11) . 2_556
O11 Mo1 O6 149.81(9) . 2_556
O7 Mo1 O8 160.46(10) . 2_556
O17 Mo1 O8 92.70(10) . 2_556
O11 Mo1 O8 84.21(9) . 2_556
O6 Mo1 O8 74.09(8) 2_556 2_556
O7 Mo1 O10 93.03(11) . .
O17 Mo1 O10 160.27(10) . .
O11 Mo1 O10 72.20(8) . .
O6 Mo1 O10 80.54(8) 2_556 .
O8 Mo1 O10 69.42(7) 2_556 .
O1 Mn1 O13 94.26(10) . 2_566
O1 Mn1 O3W 88.65(10) . .
O13 Mn1 O3W 176.73(10) 2_566 .
O1 Mn1 O2W 177.26(10) . .
O13 Mn1 O2W 88.32(9) 2_566 .
O3W Mn1 O2W 88.80(9) . .
O1 Mn1 O2 87.61(10) . .
O13 Mn1 O2 90.19(10) 2_566 .
O3W Mn1 O2 88.43(10) . .
O2W Mn1 O2 93.30(9) . .
O1 Mn1 O1W 90.23(9) . .
O13 Mn1 O1W 87.89(9) 2_566 .
O3W Mn1 O1W 93.60(9) . .
O2W Mn1 O1W 88.95(9) . .
O2 Mn1 O1W 177.00(9) . .
Mo3 O1 Mn1 166.72(16) . .
C1 N1 C5 120.0(3) . .
C2 C1 N1 119.0(3) . .
O15 Mo2 O13 105.97(12) . .
O15 Mo2 O9 98.88(11) . .
O13 Mo2 O9 101.25(11) . .
O15 Mo2 O11 101.64(11) . .
O13 Mo2 O11 92.30(10) . .
O9 Mo2 O11 151.20(9) . .
O15 Mo2 O10 88.95(10) . .
O13 Mo2 O10 161.57(10) . .
O9 Mo2 O10 86.70(9) . .
O11 Mo2 O10 73.77(8) . .
O15 Mo2 O12 157.66(10) . 2_556
O13 Mo2 O12 96.09(10) . 2_556
O9 Mo2 O12 72.83(8) . 2_556
O11 Mo2 O12 80.62(8) . 2_556
O10 Mo2 O12 70.18(7) . 2_556
C6 O2 Mn1 154.3(2) . .
C6 N2 C7 122.2(3) . .
C3 C2 C1 123.0(3) . .
O14 Mo3 O1 106.95(13) . .
O14 Mo3 O6 99.11(12) . .
O1 Mo3 O6 100.13(11) . .
O14 Mo3 O9 101.06(12) . .
O1 Mo3 O9 93.72(11) . .
O6 Mo3 O9 150.97(9) . .
O14 Mo3 O12 90.92(11) . 2_556
O1 Mo3 O12 159.85(11) . 2_556
O6 Mo3 O12 85.75(9) . 2_556
O9 Mo3 O12 73.31(8) . 2_556
O14 Mo3 O8 159.12(11) . .
O1 Mo3 O8 93.56(10) . .
O6 Mo3 O8 72.82(8) . .
O9 Mo3 O8 81.01(9) . .
O12 Mo3 O8 69.59(7) 2_556 .
C2 C3 C4 120.2(3) . .
C3 C4 C5 118.6(3) . .
C3 C4 C6 117.7(3) . .
C5 C4 C6 123.7(3) . .
N1 C5 C4 119.4(3) . .
Mo3 O6 Mo1 117.62(11) . 2_556
O2 C6 N2 122.5(3) . .
O2 C6 C4 120.7(3) . .
N2 C6 C4 116.8(3) . .
N2 C7 C7 110.6(4) . 2_567
Te1 O8 Mo1 103.88(9) . 2_556
Te1 O8 Mo3 100.45(8) . .
Mo1 O8 Mo3 90.75(7) 2_556 .
Mo2 O9 Mo3 117.77(11) . .
Te1 O10 Mo2 103.12(9) . .
Te1 O10 Mo1 100.71(9) . .
Mo2 O10 Mo1 92.24(7) . .
Mo1 O11 Mo2 117.06(10) . .
Te1 O12 Mo3 103.92(9) . 2_556
Te1 O12 Mo2 100.50(9) . 2_556
Mo3 O12 Mo2 92.08(8) 2_556 2_556
Mo2 O13 Mn1 167.15(15) . 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 O8 1.926(2) .
Te1 O8 1.926(2) 2_556
Te1 O12 1.928(2) 2_556
Te1 O12 1.928(2) .
Te1 O10 1.933(2) .
Te1 O10 1.933(2) 2_556
Mo1 O7 1.704(2) .
Mo1 O17 1.719(2) .
Mo1 O11 1.926(2) .
Mo1 O6 1.942(2) 2_556
Mo1 O8 2.268(2) 2_556
Mo1 O10 2.351(2) .
Mn1 O1 2.114(2) .
Mn1 O13 2.143(2) 2_566
Mn1 O3W 2.186(2) .
Mn1 O2W 2.191(2) .
Mn1 O2 2.203(2) .
Mn1 O1W 2.207(2) .
O1 Mo3 1.733(2) .
N1 C1 1.377(5) .
N1 C5 1.388(5) .
C1 C2 1.342(5) .
Mo2 O15 1.697(2) .
Mo2 O13 1.737(2) .
Mo2 O9 1.887(2) .
Mo2 O11 1.966(2) .
Mo2 O10 2.254(2) .
Mo2 O12 2.332(2) 2_556
O2 C6 1.236(4) .
N2 C6 1.322(4) .
N2 C7 1.468(4) .
C2 C3 1.337(4) .
Mo3 O14 1.694(3) .
Mo3 O6 1.902(2) .
Mo3 O9 1.968(2) .
Mo3 O12 2.252(2) 2_556
Mo3 O8 2.350(2) .
C3 C4 1.380(5) .
C4 C5 1.397(5) .
C4 C6 1.494(4) .
O6 Mo1 1.942(2) 2_556
C7 C7 1.502(7) 2_567
O8 Mo1 2.269(2) 2_556
O12 Mo3 2.252(2) 2_556
O12 Mo2 2.332(2) 2_556
O13 Mn1 2.143(2) 2_566
