#------------------------------------------------------------------------------
#$Date: 2018-06-20 18:18:31 +0300 (Wed, 20 Jun 2018) $
#$Revision: 208564 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/09/7230961.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_7230961
loop_
_publ_author_name
'Wang, Xiuli'
'Bai, Xue'
'Lin, Hongyan'
'Sun, Junjun'
'Wang, Xiang'
'Liu, Guocheng'
_publ_section_title
;
 A series of new polyoxometalate-based metal--organic complexes with
 different rigid pyridyl-bis(triazole) ligands: assembly, structures and
 electrochemical properties
;
_journal_issue                   40
_journal_name_full               'RSC Advances'
_journal_page_first              22676
_journal_paper_doi               10.1039/C8RA03277G
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C18 H44 Co2 Cr Mo6 N14 O38'
_chemical_formula_weight         1810.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-11 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                106.385(3)
_cell_angle_beta                 108.807(3)
_cell_angle_gamma                105.418(3)
_cell_formula_units_Z            1
_cell_length_a                   10.8960(17)
_cell_length_b                   11.1160(18)
_cell_length_c                   12.346(2)
_cell_measurement_reflns_used    3150
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6673
_cell_measurement_theta_min      2.3281
_cell_volume                     1248.8(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9053
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.708
_diffrn_reflns_theta_min         1.904
_exptl_absorpt_coefficient_mu    2.430
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.407
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.054
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0383P)²+5.2637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4786
_reflns_number_total             6322
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ra03277g2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1248.8(3)
_cod_database_code               7230961
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.669
_shelx_estimated_absorpt_t_max   0.697
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mo1 Mo 0.42938(5) -0.22106(4) -0.27997(4) 0.02085(10) Uani 1 1 d . . .
Mo2 Mo 0.77399(4) 0.29340(4) 0.13647(4) 0.01890(10) Uani 1 1 d . . .
Mo3 Mo 0.70947(4) 0.07033(4) -0.14021(4) 0.02012(10) Uani 1 1 d . . .
Co1 Co 1.08798(7) 0.29422(7) 0.36564(6) 0.02437(16) Uani 1 1 d . . .
Cr1 Cr 0.5000 0.0000 0.0000 0.01309(19) Uani 1 2 d S . P
O1 O 0.9215(4) 0.3451(3) 0.2741(3) 0.0261(7) Uani 1 1 d . . .
O1W O 1.0925(6) 0.3978(6) 0.5379(4) 0.0626(15) Uani 1 1 d . . .
H1WA H 1.0180 0.3390 0.5295 0.075 Uiso 1 1 d R U .
H1WB H 1.1425 0.3936 0.6046 0.075 Uiso 1 1 d R U .
O2 O 0.8286(3) 0.1668(3) 0.0377(3) 0.0218(7) Uani 1 1 d . . .
O2W O 1.0939(4) 0.2191(4) 0.1908(3) 0.0305(8) Uani 1 1 d . . .
H2WA H 1.0210 0.1992 0.1255 0.037 Uiso 1 1 d R U .
H2WB H 1.1294 0.1609 0.1734 0.037 Uiso 1 1 d R U .
O3 O 0.7434(4) 0.2017(4) -0.1872(4) 0.0339(9) Uani 1 1 d . . .
O3W O 1.2305(4) 0.4772(4) 0.3910(4) 0.0409(10) Uani 1 1 d . . .
H3WA H 1.2674 0.5016 0.3456 0.049 Uiso 1 1 d R U .
H3WB H 1.2485 0.5489 0.4519 0.049 Uiso 1 1 d R U .
O4 O 0.8125(4) -0.0129(4) -0.1729(4) 0.0342(9) Uani 1 1 d . . .
O5 O 0.6608(3) 0.1086(3) 0.1658(3) 0.0172(6) Uani 1 1 d . . .
O6 O 0.8024(4) 0.4203(4) 0.0847(4) 0.0304(8) Uani 1 1 d . . .
O7 O 0.2813(4) -0.2821(4) -0.4172(3) 0.0349(9) Uani 1 1 d . . .
O8 O 0.3586(4) -0.3308(3) -0.1967(3) 0.0229(7) Uani 1 1 d . . .
O9 O 0.6014(3) -0.0896(3) -0.0793(3) 0.0193(7) Uani 1 1 d . . .
O10 O 0.5270(4) -0.0473(3) -0.2740(3) 0.0235(7) Uani 1 1 d . . .
O11 O 0.5278(4) -0.3093(4) -0.3122(4) 0.0344(9) Uani 1 1 d . . .
O12 O 0.4165(3) -0.1495(3) 0.0433(3) 0.0178(6) Uani 1 1 d . . .
N1 N 1.2475(5) 0.2319(4) 0.4562(4) 0.0260(9) Uani 1 1 d . . .
N2 N 0.9694(4) 0.0944(4) 0.3345(4) 0.0273(9) Uani 1 1 d . . .
N3 N 0.8307(4) 0.0011(4) 0.2723(4) 0.0264(9) Uani 1 1 d . . .
N4 N 0.9702(5) -0.1019(4) 0.3423(4) 0.0284(10) Uani 1 1 d . . .
N5 N 0.7289(5) -0.3485(4) 0.2487(4) 0.0296(10) Uani 1 1 d . . .
N6 N 0.5959(5) -0.4434(4) 0.1859(4) 0.0282(10) Uani 1 1 d . . .
H6 H 0.5707 -0.5251 0.1824 0.034 Uiso 1 1 calc R U .
N7 N 0.5790(4) -0.2645(4) 0.1541(4) 0.0241(9) Uani 1 1 d . . .
C1 C 1.3862(6) 0.3080(6) 0.5212(5) 0.0339(12) Uani 1 1 d . . .
H1 H 1.4198 0.3976 0.5289 0.041 Uiso 1 1 calc R U .
C2 C 1.4806(6) 0.2586(7) 0.5767(5) 0.0388(14) Uani 1 1 d . . .
H2 H 1.5760 0.3144 0.6222 0.047 Uiso 1 1 calc R U .
C3 C 1.4320(6) 0.1246(7) 0.5641(5) 0.0366(13) Uani 1 1 d . . .
H3 H 1.4943 0.0893 0.6011 0.044 Uiso 1 1 calc R U .
C4 C 1.2900(6) 0.0442(6) 0.4962(5) 0.0331(12) Uani 1 1 d . . .
H4 H 1.2549 -0.0464 0.4854 0.040 Uiso 1 1 calc R U .
C5 C 1.2006(5) 0.1018(5) 0.4441(5) 0.0254(10) Uani 1 1 d . . .
C6 C 1.0484(5) 0.0289(5) 0.3748(5) 0.0256(10) Uani 1 1 d . . .
C7 C 0.8371(5) -0.1141(5) 0.2796(5) 0.0240(10) Uani 1 1 d . . .
C8 C 0.7143(5) -0.2420(5) 0.2273(5) 0.0225(10) Uani 1 1 d . . .
C9 C 0.5091(6) -0.3925(5) 0.1302(5) 0.0278(11) Uani 1 1 d . . .
H9 H 0.4127 -0.4406 0.0813 0.033 Uiso 1 1 calc R U .
O4W O 1.0787(9) -0.3002(8) 0.3593(8) 0.124(3) Uani 1 1 d . . .
H4WA H 1.0362 -0.2468 0.3524 0.149 Uiso 1 1 d R U .
H4WB H 1.1021 -0.3178 0.2991 0.149 Uiso 1 1 d R U .
O5W O 1.0660(5) -0.6684(6) -0.0694(6) 0.0733(18) Uani 1 1 d . . .
H5WA H 0.9809 -0.6822 -0.0826 0.088 Uiso 1 1 d R U .
H5WB H 1.0922 -0.6157 -0.1031 0.088 Uiso 1 1 d R U .
O6W O 1.1639(7) -0.4668(5) 0.1830(5) 0.0789(19) Uani 1 1 d . . .
H6WA H 1.1523 -0.5236 0.1141 0.095 Uiso 1 1 d R U .
H6WB H 1.2150 -0.3881 0.1935 0.095 Uiso 1 1 d R U .
O7W O 1.2976(5) -0.7117(5) 0.0620(5) 0.0532(12) Uani 1 1 d . . .
H7WA H 1.3279 -0.7641 0.0913 0.064 Uiso 1 1 d R U .
H7WB H 1.2101 -0.7557 0.0144 0.064 Uiso 1 1 d R U .
H12 H 0.469(8) -0.183(7) 0.080(7) 0.06(2) Uiso 1 1 d . . .
H5 H 0.715(8) 0.054(7) 0.193(7) 0.06(2) Uiso 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'
Cr Cr 0.3209 0.6236 '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'
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 O7 105.6(2) . .
O11 Mo1 O10 102.62(17) . .
O7 Mo1 O10 100.09(16) . .
O11 Mo1 O8 93.46(16) . .
O7 Mo1 O8 100.36(17) . .
O10 Mo1 O8 149.42(14) . .
O11 Mo1 O5 157.68(16) . 2_655
O7 Mo1 O5 93.40(16) . 2_655
O10 Mo1 O5 85.03(13) . 2_655
O8 Mo1 O5 71.29(12) . 2_655
O11 Mo1 O9 91.52(16) . .
O7 Mo1 O9 162.51(16) . .
O10 Mo1 O9 72.10(12) . .
O8 Mo1 O9 81.74(13) . .
O5 Mo1 O9 70.67(11) 2_655 .
O6 Mo2 O1 106.55(17) . .
O6 Mo2 O8 97.44(16) . 2_655
O1 Mo2 O8 102.04(16) . 2_655
O6 Mo2 O2 101.39(16) . .
O1 Mo2 O2 94.03(15) . .
O8 Mo2 O2 150.58(14) 2_655 .
O6 Mo2 O12 92.73(15) . 2_655
O1 Mo2 O12 158.11(14) . 2_655
O8 Mo2 O12 85.22(14) 2_655 2_655
O2 Mo2 O12 71.59(13) . 2_655
O6 Mo2 O5 161.08(15) . .
O1 Mo2 O5 90.97(14) . .
O8 Mo2 O5 71.37(12) 2_655 .
O2 Mo2 O5 84.01(13) . .
O12 Mo2 O5 71.60(11) 2_655 .
O4 Mo3 O3 105.36(19) . .
O4 Mo3 O10 102.28(17) . .
O3 Mo3 O10 98.66(16) . .
O4 Mo3 O2 96.16(17) . .
O3 Mo3 O2 100.16(16) . .
O10 Mo3 O2 149.03(14) . .
O4 Mo3 O12 159.21(15) . 2_655
O3 Mo3 O12 93.19(16) . 2_655
O10 Mo3 O12 83.71(13) . 2_655
O2 Mo3 O12 70.92(13) . 2_655
O4 Mo3 O9 92.50(15) . .
O3 Mo3 O9 161.36(16) . .
O10 Mo3 O9 71.82(13) . .
O2 Mo3 O9 82.82(13) . .
O12 Mo3 O9 70.23(11) 2_655 .
O3W Co1 O1W 87.5(2) . .
O3W Co1 N2 169.81(18) . .
O1W Co1 N2 98.7(2) . .
O3W Co1 O2W 84.45(16) . .
O1W Co1 O2W 171.25(19) . .
N2 Co1 O2W 89.76(17) . .
O3W Co1 O1 89.02(15) . .
O1W Co1 O1 90.06(17) . .
N2 Co1 O1 99.01(15) . .
O2W Co1 O1 86.45(14) . .
O3W Co1 N1 94.28(17) . .
O1W Co1 N1 90.17(19) . .
N2 Co1 N1 77.71(16) . .
O2W Co1 N1 93.78(15) . .
O1 Co1 N1 176.70(15) . .
O12 Cr1 O12 180.0 . 2_655
O12 Cr1 O5 95.38(13) . .
O12 Cr1 O5 84.62(13) 2_655 .
O12 Cr1 O5 84.62(13) . 2_655
O12 Cr1 O5 95.38(13) 2_655 2_655
O5 Cr1 O5 180.0 . 2_655
O12 Cr1 O9 96.09(13) . .
O12 Cr1 O9 83.91(13) 2_655 .
O5 Cr1 O9 96.31(14) . .
O5 Cr1 O9 83.68(14) 2_655 .
O12 Cr1 O9 83.91(13) . 2_655
O12 Cr1 O9 96.09(13) 2_655 2_655
O5 Cr1 O9 83.69(14) . 2_655
O5 Cr1 O9 96.32(14) 2_655 2_655
O9 Cr1 O9 180.0 . 2_655
Mo2 O1 Co1 144.6(2) . .
Mo3 O2 Mo2 118.11(17) . .
Cr1 O5 Mo1 103.77(14) . 2_655
Cr1 O5 Mo2 101.20(13) . .
Mo1 O5 Mo2 94.35(11) 2_655 .
Mo2 O8 Mo1 118.44(16) 2_655 .
Cr1 O9 Mo1 101.86(14) . .
Cr1 O9 Mo3 102.36(13) . .
Mo1 O9 Mo3 91.96(11) . .
Mo1 O10 Mo3 120.03(17) . .
Cr1 O12 Mo2 102.58(14) . 2_655
Cr1 O12 Mo3 103.50(13) . 2_655
Mo2 O12 Mo3 94.51(12) 2_655 2_655
C1 N1 C5 118.1(5) . .
C1 N1 Co1 126.9(4) . .
C5 N1 Co1 115.0(3) . .
C6 N2 N3 107.0(4) . .
C6 N2 Co1 113.5(3) . .
N3 N2 Co1 139.1(3) . .
C7 N3 N2 104.8(4) . .
C6 N4 C7 103.4(4) . .
C8 N5 N6 102.5(4) . .
C9 N6 N5 110.3(4) . .
C9 N7 C8 102.5(4) . .
N1 C1 C2 122.5(5) . .
C1 C2 C3 119.2(5) . .
C4 C3 C2 119.1(5) . .
C3 C4 C5 118.5(5) . .
N1 C5 C4 122.6(5) . .
N1 C5 C6 114.0(4) . .
C4 C5 C6 123.5(5) . .
N2 C6 N4 111.8(4) . .
N2 C6 C5 119.5(4) . .
N4 C6 C5 128.7(5) . .
N3 C7 N4 113.1(4) . .
N3 C7 C8 124.4(5) . .
N4 C7 C8 122.6(4) . .
N5 C8 N7 114.3(4) . .
N5 C8 C7 120.3(5) . .
N7 C8 C7 125.4(4) . .
N7 C9 N6 110.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O11 1.698(4) .
Mo1 O7 1.715(4) .
Mo1 O10 1.909(3) .
Mo1 O8 1.965(3) .
Mo1 O5 2.251(3) 2_655
Mo1 O9 2.301(3) .
Mo2 O6 1.703(3) .
Mo2 O1 1.732(4) .
Mo2 O8 1.910(3) 2_655
Mo2 O2 1.940(3) .
Mo2 O12 2.248(3) 2_655
Mo2 O5 2.287(3) .
Mo3 O4 1.706(4) .
Mo3 O3 1.713(3) .
Mo3 O10 1.917(3) .
Mo3 O2 1.937(3) .
Mo3 O12 2.280(3) 2_655
Mo3 O9 2.307(3) .
Co1 O3W 2.072(4) .
Co1 O1W 2.091(5) .
Co1 N2 2.103(4) .
Co1 O2W 2.113(4) .
Co1 O1 2.114(4) .
Co1 N1 2.139(4) .
Cr1 O12 1.971(3) .
Cr1 O12 1.971(3) 2_655
Cr1 O5 1.971(3) .
Cr1 O5 1.971(3) 2_655
Cr1 O9 1.976(3) .
Cr1 O9 1.976(3) 2_655
O5 Mo1 2.252(3) 2_655
O8 Mo2 1.910(3) 2_655
O12 Mo2 2.248(3) 2_655
O12 Mo3 2.280(3) 2_655
N1 C1 1.341(7) .
N1 C5 1.346(6) .
N2 C6 1.335(6) .
N2 N3 1.385(6) .
N3 C7 1.328(6) .
N4 C6 1.339(6) .
N4 C7 1.355(6) .
N5 C8 1.322(6) .
N5 N6 1.348(6) .
N6 C9 1.330(6) .
N7 C9 1.317(6) .
N7 C8 1.367(6) .
C1 C2 1.373(8) .
C2 C3 1.386(9) .
C3 C4 1.379(8) .
C4 C5 1.390(7) .
C5 C6 1.455(7) .
C7 C8 1.463(7) .
