#------------------------------------------------------------------------------
#$Date: 2017-09-02 04:52:56 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200101 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/06/7120608.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_7120608
loop_
_publ_author_name
'Chen, Xiaoxia'
'Wang, Zhi'
'Zhang, Ranran'
'Xu, Liqiang'
'Sun, Di'
_publ_section_title
;
 A novel polyoxometalate-based hybrid containing 2D [CoMo8O26]∞
 structure as anode for lithium-ion batteries
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC05741E
_journal_year                    2017
_chemical_formula_sum            'C14 H16 Co Mo8 N4 O26'
_chemical_formula_weight         1482.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-04-08 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.429(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.443(4)
_cell_length_b                   8.2809(12)
_cell_length_c                   16.263(2)
_cell_measurement_temperature    298(2)
_cell_volume                     3144.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7432
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    3.703
_exptl_absorpt_correction_T_max  0.6066
_exptl_absorpt_correction_T_min  0.5246
_exptl_crystal_density_diffrn    3.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2796
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0202
_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)+(0.0209P)²+2.5615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                2510
_reflns_number_total             2756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc05741e2.cif
_cod_data_source_block           p
_cod_original_cell_volume        3143.9(8)
_cod_database_code               7120608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Mo1 Mo 0.442969(11) 0.55948(3) 0.516578(18) 0.00970(8) Uani 1 1 d .
Mo2 Mo 0.565574(12) 0.73544(3) 0.665779(18) 0.01062(8) Uani 1 1 d .
Mo3 Mo 0.572127(12) 1.12421(3) 0.675010(17) 0.01038(8) Uani 1 1 d .
Mo4 Mo 0.443120(12) 0.95169(3) 0.528648(18) 0.01053(8) Uani 1 1 d .
Co1 Co 0.5000 1.42751(7) 0.7500 0.01250(14) Uani 1 2 d S
O1 O 0.37186(10) 0.9538(3) 0.50066(16) 0.0204(5) Uani 1 1 d .
O2 O 0.47156(10) 1.0923(3) 0.61314(15) 0.0161(5) Uani 1 1 d .
O3 O 0.55407(10) 1.2327(2) 0.56308(15) 0.0134(5) Uani 1 1 d .
O4 O 0.55817(10) 1.2683(2) 0.74051(15) 0.0165(5) Uani 1 1 d .
O5 O 0.64457(10) 1.1234(3) 0.71206(15) 0.0198(5) Uani 1 1 d .
O6 O 0.56455(10) 0.9236(2) 0.72972(14) 0.0147(5) Uani 1 1 d .
O7 O 0.55630(10) 0.5961(3) 0.73818(14) 0.0160(5) Uani 1 1 d .
O8 O 0.63503(10) 0.7200(3) 0.68121(15) 0.0205(5) Uani 1 1 d .
O9 O 0.45438(10) 0.4417(2) 0.60979(14) 0.0147(5) Uani 1 1 d .
O10 O 0.46657(10) 0.7547(2) 0.59844(14) 0.0119(5) Uani 1 1 d .
O11 O 0.37059(10) 0.5636(3) 0.46431(16) 0.0195(5) Uani 1 1 d .
O12 O 0.45249(10) 1.0665(2) 0.43139(14) 0.0123(5) Uani 1 1 d .
O13 O 0.46247(9) 0.4149(2) 0.44173(14) 0.0123(5) Uani 1 1 d .
N1 N 0.71070(13) 0.3905(4) 0.35861(19) 0.0245(7) Uani 1 1 d .
N2 N 0.75373(17) 0.1626(5) 0.3818(2) 0.0500(10) Uani 1 1 d .
H2 H 0.7785 0.0886 0.3864 0.060 Uiso 1 1 calc R
C1 C 0.75601(16) 0.3116(6) 0.3575(3) 0.0350(10) Uani 1 1 d .
H1 H 0.7845 0.3553 0.3420 0.042 Uiso 1 1 calc R
C2 C 0.70536(19) 0.1428(5) 0.3992(3) 0.0352(10) Uani 1 1 d .
H2A H 0.6932 0.0483 0.4171 0.042 Uiso 1 1 calc R
C3 C 0.67978(16) 0.2844(5) 0.3852(2) 0.0298(9) Uani 1 1 d .
H3 H 0.6461 0.3080 0.3923 0.036 Uiso 1 1 calc R
C4 C 0.6977(2) 0.5630(5) 0.3368(3) 0.0419(11) Uani 1 1 d .
H4A H 0.6566 0.5788 0.3109 0.050 Uiso 1 1 calc R
H4B H 0.7125 0.5960 0.2928 0.050 Uiso 1 1 calc R
C5 C 0.78077(18) 0.7165(5) 0.4489(3) 0.0316(9) Uani 1 1 d .
H5 H 0.8017 0.6948 0.4145 0.038 Uiso 1 1 calc R
C6 C 0.72427(16) 0.6653(4) 0.4197(3) 0.0276(9) Uani 1 1 d .
C7 C 0.69396(17) 0.7006(5) 0.4715(3) 0.0318(9) Uani 1 1 d .
H7 H 0.6560 0.6681 0.4524 0.038 Uiso 1 1 calc R
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'
Co Co 0.3494 0.9721 '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'
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'
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
O11 Mo1 O9 102.81(11) . .
O11 Mo1 O13 101.47(10) . .
O9 Mo1 O13 102.11(9) . .
O11 Mo1 O10 107.01(10) . .
O9 Mo1 O10 88.36(9) . .
O13 Mo1 O10 146.61(9) . .
O11 Mo1 O3 88.48(9) . 5_676
O9 Mo1 O3 159.50(9) . 5_676
O13 Mo1 O3 92.13(8) . 5_676
O10 Mo1 O3 71.86(8) . 5_676
O11 Mo1 O13 167.02(9) . 5_666
O9 Mo1 O13 90.13(9) . 5_666
O13 Mo1 O13 74.44(9) . 5_666
O10 Mo1 O13 73.91(8) . 5_666
O3 Mo1 O13 79.47(8) 5_676 5_666
O8 Mo2 O7 105.44(11) . .
O8 Mo2 O6 102.97(10) . .
O7 Mo2 O6 98.10(10) . .
O8 Mo2 O13 94.03(10) . 5_666
O7 Mo2 O13 94.63(9) . 5_666
O6 Mo2 O13 155.13(9) . 5_666
O8 Mo2 O12 94.06(10) . 5_676
O7 Mo2 O12 160.34(10) . 5_676
O6 Mo2 O12 74.57(9) . 5_676
O13 Mo2 O12 86.37(8) 5_666 5_676
O8 Mo2 O10 162.16(10) . .
O7 Mo2 O10 87.18(9) . .
O6 Mo2 O10 87.30(9) . .
O13 Mo2 O10 72.04(8) 5_666 .
O12 Mo2 O10 74.42(8) 5_676 .
O5 Mo3 O4 104.14(11) . .
O5 Mo3 O3 98.95(10) . .
O4 Mo3 O3 103.40(10) . .
O5 Mo3 O6 97.26(10) . .
O4 Mo3 O6 103.14(10) . .
O3 Mo3 O6 144.29(9) . .
O5 Mo3 O12 101.67(10) . 5_676
O4 Mo3 O12 154.18(10) . 5_676
O3 Mo3 O12 73.08(8) . 5_676
O6 Mo3 O12 72.59(8) . 5_676
O5 Mo3 O2 172.19(9) . .
O4 Mo3 O2 83.48(10) . .
O3 Mo3 O2 80.67(8) . .
O6 Mo3 O2 79.07(9) . .
O12 Mo3 O2 70.70(8) 5_676 .
O1 Mo4 O2 105.88(11) . .
O1 Mo4 O12 104.04(10) . .
O2 Mo4 O12 99.78(9) . .
O1 Mo4 O10 102.37(10) . .
O2 Mo4 O10 99.64(10) . .
O12 Mo4 O10 141.27(9) . .
O1 Mo4 O3 98.54(10) . 5_676
O2 Mo4 O3 155.56(10) . 5_676
O12 Mo4 O3 74.60(8) . 5_676
O10 Mo4 O3 73.87(8) . 5_676
O1 Mo4 O12 177.06(9) . 5_676
O2 Mo4 O12 76.45(9) . 5_676
O12 Mo4 O12 77.12(9) . 5_676
O10 Mo4 O12 75.34(8) . 5_676
O3 Mo4 O12 79.11(8) 5_676 5_676
O4 Co1 O4 99.14(13) 2_656 .
O4 Co1 O7 177.61(9) 2_656 1_565
O4 Co1 O7 83.01(9) . 1_565
O4 Co1 O7 83.01(9) 2_656 2_666
O4 Co1 O7 177.61(9) . 2_666
O7 Co1 O7 94.85(13) 1_565 2_666
O4 Co1 O9 90.80(9) 2_656 1_565
O4 Co1 O9 93.34(9) . 1_565
O7 Co1 O9 88.03(9) 1_565 1_565
O7 Co1 O9 87.65(9) 2_666 1_565
O4 Co1 O9 93.34(9) 2_656 2_666
O4 Co1 O9 90.80(9) . 2_666
O7 Co1 O9 87.65(9) 1_565 2_666
O7 Co1 O9 88.03(9) 2_666 2_666
O9 Co1 O9 173.61(11) 1_565 2_666
Mo4 O2 Mo3 117.05(11) . .
Mo3 O3 Mo4 105.30(9) . 5_676
Mo3 O3 Mo1 152.40(12) . 5_676
Mo4 O3 Mo1 97.46(8) 5_676 5_676
Mo3 O4 Co1 145.98(14) . .
Mo2 O6 Mo3 115.64(11) . .
Mo2 O7 Co1 143.33(13) . 1_545
Mo1 O9 Co1 143.89(12) . 1_545
Mo4 O10 Mo1 110.13(10) . .
Mo4 O10 Mo2 110.96(9) . .
Mo1 O10 Mo2 103.76(9) . .
Mo4 O12 Mo2 153.47(12) . 5_676
Mo4 O12 Mo3 101.35(8) . 5_676
Mo2 O12 Mo3 93.24(8) 5_676 5_676
Mo4 O12 Mo4 102.88(9) . 5_676
Mo2 O12 Mo4 97.48(8) 5_676 5_676
Mo3 O12 Mo4 95.80(8) 5_676 5_676
Mo1 O13 Mo2 147.39(12) . 5_666
Mo1 O13 Mo1 105.56(9) . 5_666
Mo2 O13 Mo1 106.67(9) 5_666 5_666
C1 N1 C3 107.5(3) . .
C1 N1 C4 125.7(4) . .
C3 N1 C4 126.8(3) . .
C1 N2 C2 109.0(3) . .
C1 N2 H2 125.5 . .
C2 N2 H2 125.5 . .
N2 C1 N1 108.5(4) . .
N2 C1 H1 125.8 . .
N1 C1 H1 125.8 . .
C3 C2 N2 106.2(4) . .
C3 C2 H2A 126.9 . .
N2 C2 H2A 126.9 . .
C2 C3 N1 108.8(4) . .
C2 C3 H3 125.6 . .
N1 C3 H3 125.6 . .
N1 C4 C6 110.5(3) . .
N1 C4 H4A 109.5 . .
C6 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
C6 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
C7 C5 C6 120.4(4) 7_666 .
C7 C5 H5 119.8 7_666 .
C6 C5 H5 119.8 . .
C7 C6 C5 118.7(4) . .
C7 C6 C4 120.4(4) . .
C5 C6 C4 120.8(4) . .
C5 C7 C6 120.9(4) 7_666 .
C5 C7 H7 119.5 7_666 .
C6 C7 H7 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O11 1.694(2) .
Mo1 O9 1.727(2) .
Mo1 O13 1.909(2) .
Mo1 O10 2.028(2) .
Mo1 O3 2.173(2) 5_676
Mo1 O13 2.235(2) 5_666
Mo2 O8 1.688(2) .
Mo2 O7 1.731(2) .
Mo2 O6 1.879(2) .
Mo2 O13 2.031(2) 5_666
Mo2 O12 2.195(2) 5_676
Mo2 O10 2.319(2) .
Mo3 O5 1.696(2) .
Mo3 O4 1.728(2) .
Mo3 O3 1.915(2) .
Mo3 O6 1.930(2) .
Mo3 O12 2.240(2) 5_676
Mo3 O2 2.363(2) .
Mo4 O1 1.685(2) .
Mo4 O2 1.726(2) .
Mo4 O12 1.940(2) .
Mo4 O10 1.941(2) .
Mo4 O3 2.156(2) 5_676
Mo4 O12 2.475(2) 5_676
Co1 O4 2.034(2) 2_656
Co1 O4 2.034(2) .
Co1 O7 2.063(2) 1_565
Co1 O7 2.063(2) 2_666
Co1 O9 2.111(2) 1_565
Co1 O9 2.111(2) 2_666
O3 Mo4 2.156(2) 5_676
O3 Mo1 2.173(2) 5_676
O7 Co1 2.063(2) 1_545
O9 Co1 2.111(2) 1_545
O12 Mo2 2.195(2) 5_676
O12 Mo3 2.240(2) 5_676
O12 Mo4 2.475(2) 5_676
O13 Mo2 2.031(2) 5_666
O13 Mo1 2.235(2) 5_666
N1 C1 1.332(5) .
N1 C3 1.360(5) .
N1 C4 1.477(4) .
N2 C1 1.304(6) .
N2 C2 1.377(5) .
N2 H2 0.8600 .
C1 H1 0.9300 .
C2 C3 1.316(5) .
C2 H2A 0.9300 .
C3 H3 0.9300 .
C4 C6 1.506(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C7 1.378(6) 7_666
C5 C6 1.389(5) .
C5 H5 0.9300 .
C6 C7 1.381(5) .
C7 C5 1.378(6) 7_666
C7 H7 0.9300 .
