#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:24:28 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/59/7055974.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_7055974
loop_
_publ_author_name
'Wang, Xiu-Li'
'Zhang, Shan'
'Wang, Xiang'
'Zhang, Hui-Xiu'
'Xu, Na'
'Li, Tian-Jiao'
_publ_section_title
;
 Three β-octamolybdate-based supramolecular hybrids constructed from a
 bis-imidazolyl-bis-amide ligand: fast and selective adsorption activities
 of organic dyes
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              2178
_journal_paper_doi               10.1039/C6NJ03573F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C14 H22 Co Mo4 N6 O17'
_chemical_formula_weight         989.07
_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
;
2015-11-11 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.5800(10)
_cell_angle_beta                 103.2120(10)
_cell_angle_gamma                97.0690(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8153(5)
_cell_length_b                   11.6524(6)
_cell_length_c                   12.3272(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1361.06(12)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0094
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6938
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    2.477
_exptl_absorpt_correction_T_max  0.6372
_exptl_absorpt_correction_T_min  0.5764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.627
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    costr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0228
_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)+(0.0328P)²+2.2253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                4236
_reflns_number_total             4758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj03573f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7055973--7055975.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7055974
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
Mo1 Mo 0.63368(3) 0.55922(2) -0.38400(2) 0.01641(8) Uani 1 1 d .
Co1 Co 0.09187(5) 0.20407(4) -0.23014(4) 0.02250(12) Uani 1 1 d .
O15 O 0.4809(2) 0.65600(19) -0.39885(19) 0.0196(5) Uani 1 1 d .
N5 N -0.1994(3) -0.0962(3) -0.2294(3) 0.0279(7) Uani 1 1 d .
H1B H -0.1991 -0.1638 -0.2580 0.034 Uiso 1 1 calc R
C1 C -0.3950(4) -0.1940(3) -0.1585(3) 0.0257(8) Uani 1 1 d .
H1A H -0.4383 -0.2262 -0.2340 0.031 Uiso 1 1 calc R
O2W O -0.1485(13) 0.2237(5) -0.0062(13) 0.398(11) Uani 1 1 d .
H2WA H -0.1392 0.1981 -0.0689 0.478 Uiso 1 1 d R
H2WB H -0.1261 0.1735 0.0414 0.478 Uiso 1 1 d R
Mo2 Mo 0.43529(3) 0.37124(3) -0.24373(2) 0.01956(9) Uani 1 1 d .
N2 N 0.1026(3) 0.0537(3) -0.3135(3) 0.0246(7) Uani 1 1 d .
O16 O 0.2888(2) 0.5705(2) -0.5666(2) 0.0203(5) Uani 1 1 d .
C2 C -0.5159(4) -0.1803(4) -0.1028(4) 0.0361(10) Uani 1 1 d .
H2A H -0.5726 -0.2548 -0.1038 0.043 Uiso 1 1 calc R
H2B H -0.4775 -0.1547 -0.0255 0.043 Uiso 1 1 calc R
Mo3 Mo 0.26432(3) 0.54744(3) -0.41019(3) 0.02000(9) Uani 1 1 d .
O13 O 0.3502(3) 0.5115(2) -0.2636(2) 0.0231(5) Uani 1 1 d .
N3 N 0.1199(4) -0.0910(3) -0.4217(3) 0.0358(8) Uani 1 1 d .
H3C H 0.1506 -0.1313 -0.4676 0.043 Uiso 1 1 calc R
C3 C -0.6093(5) -0.0936(4) -0.1611(4) 0.0461(11) Uani 1 1 d .
H3B H -0.6617 -0.1259 -0.2336 0.055 Uiso 1 1 calc R
H3A H -0.6768 -0.0794 -0.1176 0.055 Uiso 1 1 calc R
Mo4 Mo 0.46489(3) 0.73642(2) -0.54277(3) 0.01979(9) Uani 1 1 d .
O4 O 0.1269(3) 0.4387(2) -0.4430(2) 0.0309(6) Uani 1 1 d .
N4 N 0.1077(4) 0.5440(3) -0.0931(3) 0.0419(9) Uani 1 1 d .
H4C H 0.0970 0.6161 -0.0922 0.050 Uiso 1 1 calc R
C4 C -0.5242(4) 0.0187(4) -0.1755(4) 0.0418(11) Uani 1 1 d .
H4A H -0.4802 0.0553 -0.1029 0.050 Uiso 1 1 calc R
H4B H -0.5861 0.0700 -0.2168 0.050 Uiso 1 1 calc R
O5 O 0.1909(3) 0.6673(2) -0.3891(2) 0.0370(7) Uani 1 1 d .
N1 N 0.0837(3) 0.3633(3) -0.1523(3) 0.0279(7) Uani 1 1 d .
C5 C -0.4113(4) 0.0004(3) -0.2371(4) 0.0330(9) Uani 1 1 d .
H5A H -0.3587 0.0743 -0.2463 0.040 Uiso 1 1 calc R
H5B H -0.4549 -0.0344 -0.3106 0.040 Uiso 1 1 calc R
O6 O 0.5548(3) 0.2810(2) -0.3011(2) 0.0242(5) Uani 1 1 d .
N6 N -0.3083(3) -0.2795(3) -0.1020(2) 0.0241(7) Uani 1 1 d .
H6B H -0.3065 -0.3409 -0.1407 0.029 Uiso 1 1 calc R
C6 C -0.3111(4) -0.0785(3) -0.1718(3) 0.0262(8) Uani 1 1 d .
H6A H -0.2677 -0.0425 -0.0978 0.031 Uiso 1 1 calc R
O7 O 0.4941(3) 0.3666(2) -0.1048(2) 0.0356(7) Uani 1 1 d .
C7 C -0.0990(4) -0.0124(3) -0.2391(3) 0.0252(8) Uani 1 1 d .
O8 O 0.6177(2) 0.5069(2) -0.2536(2) 0.0232(5) Uani 1 1 d .
C8 C -0.0011(4) -0.0362(3) -0.3082(3) 0.0240(8) Uani 1 1 d .
O9 O 0.7752(3) 0.6630(2) -0.3506(2) 0.0291(6) Uani 1 1 d .
C9 C 0.0094(4) -0.1262(3) -0.3751(4) 0.0336(9) Uani 1 1 d .
H9A H -0.0472 -0.1974 -0.3867 0.040 Uiso 1 1 calc R
O10 O 0.6145(3) 0.8308(2) -0.5025(2) 0.0317(6) Uani 1 1 d .
C10 C 0.1726(4) 0.0179(3) -0.3835(3) 0.0279(8) Uani 1 1 d .
H10A H 0.2481 0.0616 -0.4038 0.033 Uiso 1 1 calc R
O11 O 0.5727(2) 0.57586(19) -0.55800(18) 0.0173(5) Uani 1 1 d .
C11 C 0.2325(4) 0.2724(3) -0.0021(3) 0.0222(8) Uani 1 1 d .
C12 C 0.1724(4) 0.3769(3) -0.0470(3) 0.0231(8) Uani 1 1 d .
C13 C 0.0485(5) 0.4667(4) -0.1763(4) 0.0385(10) Uani 1 1 d .
H13A H -0.0103 0.4839 -0.2430 0.046 Uiso 1 1 calc R
O3 O 0.2076(3) 0.1831(2) -0.0646(2) 0.0265(6) Uani 1 1 d .
O14 O 0.3292(3) 0.8143(2) -0.5376(2) 0.0340(7) Uani 1 1 d .
C14 C 0.1877(4) 0.4891(3) -0.0102(4) 0.0336(9) Uani 1 1 d .
H14A H 0.2417 0.5216 0.0577 0.040 Uiso 1 1 calc R
O1 O -0.0820(3) 0.0868(2) -0.1927(2) 0.0297(6) Uani 1 1 d .
O2 O 0.2800(3) 0.2773(2) -0.2756(2) 0.0267(6) Uani 1 1 d .
O1W O -0.0385(3) 0.2613(2) -0.3765(2) 0.0337(6) 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'
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
O9 Mo1 O8 103.16(12) . .
O9 Mo1 O16 103.12(12) . 2_664
O8 Mo1 O16 97.27(11) . 2_664
O9 Mo1 O15 99.80(11) . .
O8 Mo1 O15 95.20(11) . .
O16 Mo1 O15 150.58(10) 2_664 .
O9 Mo1 O11 100.67(11) . .
O8 Mo1 O11 155.96(10) . .
O16 Mo1 O11 80.29(9) 2_664 .
O15 Mo1 O11 77.53(9) . .
O9 Mo1 O11 175.32(11) . 2_664
O8 Mo1 O11 80.53(9) . 2_664
O16 Mo1 O11 79.08(9) 2_664 2_664
O15 Mo1 O11 76.85(9) . 2_664
O11 Mo1 O11 75.52(9) . 2_664
O9 Mo1 Mo4 89.19(9) . .
O8 Mo1 Mo4 131.51(8) . .
O16 Mo1 Mo4 125.64(7) 2_664 .
O15 Mo1 Mo4 36.32(7) . .
O11 Mo1 Mo4 45.36(6) . .
O11 Mo1 Mo4 86.19(6) 2_664 .
N2 Co1 N1 176.77(12) . .
N2 Co1 O1W 90.19(12) . .
N1 Co1 O1W 87.69(12) . .
N2 Co1 O3 103.93(11) . .
N1 Co1 O3 78.31(11) . .
O1W Co1 O3 165.63(10) . .
N2 Co1 O2 88.56(11) . .
N1 Co1 O2 89.09(11) . .
O1W Co1 O2 92.31(10) . .
O3 Co1 O2 90.67(10) . .
N2 Co1 O1 77.49(11) . .
N1 Co1 O1 105.04(11) . .
O1W Co1 O1 92.85(10) . .
O3 Co1 O1 87.77(10) . .
O2 Co1 O1 165.13(10) . .
Mo1 O15 Mo4 108.13(11) . .
Mo1 O15 Mo3 112.17(10) . .
Mo4 O15 Mo3 105.97(10) . .
C7 N5 C6 122.8(3) . .
N6 C1 C6 113.9(3) . .
N6 C1 C2 110.7(3) . .
C6 C1 C2 112.3(3) . .
O7 Mo2 O2 105.16(13) . .
O7 Mo2 O6 103.36(13) . .
O2 Mo2 O6 99.61(11) . .
O7 Mo2 O13 103.99(13) . .
O2 Mo2 O13 96.63(11) . .
O6 Mo2 O13 143.10(10) . .
O7 Mo2 O8 91.08(11) . .
O2 Mo2 O8 163.57(11) . .
O6 Mo2 O8 78.53(10) . .
O13 Mo2 O8 76.66(10) . .
O7 Mo2 O11 159.88(11) . 2_664
O2 Mo2 O11 94.93(10) . 2_664
O6 Mo2 O11 71.66(9) . 2_664
O13 Mo2 O11 74.11(9) . 2_664
O8 Mo2 O11 68.89(8) . 2_664
C10 N2 C8 106.1(3) . .
C10 N2 Co1 138.2(3) . .
C8 N2 Co1 115.2(2) . .
Mo1 O16 Mo3 109.75(11) 2_664 .
Mo1 O16 Mo4 108.16(10) 2_664 .
Mo3 O16 Mo4 102.39(10) . .
C3 C2 C1 111.8(3) . .
O5 Mo3 O4 105.30(14) . .
O5 Mo3 O13 102.31(13) . .
O4 Mo3 O13 101.06(12) . .
O5 Mo3 O16 100.52(12) . .
O4 Mo3 O16 96.68(12) . .
O13 Mo3 O16 146.09(10) . .
O5 Mo3 O15 91.32(11) . .
O4 Mo3 O15 161.63(11) . .
O13 Mo3 O15 82.56(9) . .
O16 Mo3 O15 72.14(9) . .
O5 Mo3 O11 161.95(11) . 2_664
O4 Mo3 O11 92.16(11) . 2_664
O13 Mo3 O11 78.24(9) . 2_664
O16 Mo3 O11 72.40(9) . 2_664
O15 Mo3 O11 70.78(8) . 2_664
Mo3 O13 Mo2 117.69(12) . .
C10 N3 C9 108.2(3) . .
C4 C3 C2 111.6(4) . .
O10 Mo4 O14 105.69(13) . .
O10 Mo4 O6 102.77(12) . 2_664
O14 Mo4 O6 101.13(12) . 2_664
O10 Mo4 O15 96.75(12) . .
O14 Mo4 O15 100.03(11) . .
O6 Mo4 O15 145.96(10) 2_664 .
O10 Mo4 O11 96.65(11) . .
O14 Mo4 O11 157.27(11) . .
O6 Mo4 O11 77.47(9) 2_664 .
O15 Mo4 O11 72.75(9) . .
O10 Mo4 O16 164.81(11) . .
O14 Mo4 O16 85.18(11) . .
O6 Mo4 O16 85.06(9) 2_664 .
O15 Mo4 O16 70.49(9) . .
O11 Mo4 O16 72.09(8) . .
O10 Mo4 Mo1 85.50(9) . .
O14 Mo4 Mo1 135.57(9) . .
O6 Mo4 Mo1 118.43(7) 2_664 .
O15 Mo4 Mo1 35.55(7) . .
O11 Mo4 Mo1 41.02(6) . .
O16 Mo4 Mo1 79.32(6) . .
C13 N4 C14 108.2(3) . .
C3 C4 C5 111.4(4) . .
C13 N1 C12 105.1(3) . .
C13 N1 Co1 140.8(3) . .
C12 N1 Co1 111.8(2) . .
C4 C5 C6 109.9(3) . .
Mo4 O6 Mo2 120.08(12) 2_664 .
C11 N6 C1 127.1(3) 2 .
N5 C6 C1 110.0(3) . .
N5 C6 C5 110.9(3) . .
C1 C6 C5 109.0(3) . .
O1 C7 N5 124.1(3) . .
O1 C7 C8 117.7(3) . .
N5 C7 C8 118.2(3) . .
Mo1 O8 Mo2 119.57(12) . .
C9 C8 N2 109.4(3) . .
C9 C8 C7 135.0(3) . .
N2 C8 C7 115.5(3) . .
C8 C9 N3 105.9(3) . .
N2 C10 N3 110.5(3) . .
Mo1 O11 Mo4 93.62(8) . .
Mo1 O11 Mo3 91.84(8) . 2_664
Mo4 O11 Mo3 162.33(11) . 2_664
Mo1 O11 Mo1 104.48(9) . 2_664
Mo4 O11 Mo1 97.90(8) . 2_664
Mo3 O11 Mo1 96.99(8) 2_664 2_664
Mo1 O11 Mo2 164.30(11) . 2_664
Mo4 O11 Mo2 86.68(7) . 2_664
Mo3 O11 Mo2 83.57(7) 2_664 2_664
Mo1 O11 Mo2 91.01(7) 2_664 2_664
O3 C11 N6 124.6(3) . 2
O3 C11 C12 117.9(3) . .
N6 C11 C12 117.5(3) 2 .
C14 C12 N1 109.6(3) . .
C14 C12 C11 134.6(4) . .
N1 C12 C11 115.8(3) . .
N1 C13 N4 111.5(4) . .
C11 O3 Co1 114.9(2) . .
N4 C14 C12 105.6(4) . .
C7 O1 Co1 114.0(2) . .
Mo2 O2 Co1 148.84(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O9 1.696(2) .
Mo1 O8 1.759(2) .
Mo1 O16 1.926(2) 2_664
Mo1 O15 1.962(2) .
Mo1 O11 2.109(2) .
Mo1 O11 2.371(2) 2_664
Mo1 Mo4 3.2064(4) .
Co1 N2 2.049(3) .
Co1 N1 2.099(3) .
Co1 O1W 2.125(3) .
Co1 O3 2.129(3) .
Co1 O2 2.132(2) .
Co1 O1 2.189(3) .
O15 Mo4 1.998(2) .
O15 Mo3 2.311(2) .
N5 C7 1.326(5) .
N5 C6 1.468(5) .
C1 N6 1.467(5) .
C1 C6 1.520(5) .
C1 C2 1.524(5) .
Mo2 O7 1.682(3) .
Mo2 O2 1.727(2) .
Mo2 O6 1.910(2) .
Mo2 O13 1.918(2) .
Mo2 O8 2.264(2) .
Mo2 O11 2.513(2) 2_664
N2 C10 1.313(5) .
N2 C8 1.381(4) .
O16 Mo1 1.926(2) 2_664
O16 Mo3 2.014(2) .
O16 Mo4 2.397(2) .
C2 C3 1.524(6) .
Mo3 O5 1.692(3) .
Mo3 O4 1.706(3) .
Mo3 O13 1.886(2) .
Mo3 O11 2.370(2) 2_664
N3 C10 1.347(5) .
N3 C9 1.361(5) .
C3 C4 1.498(6) .
Mo4 O10 1.694(3) .
Mo4 O14 1.713(3) .
Mo4 O6 1.897(2) 2_664
Mo4 O11 2.286(2) .
N4 C13 1.335(6) .
N4 C14 1.357(5) .
C4 C5 1.513(6) .
N1 C13 1.312(5) .
N1 C12 1.383(5) .
C5 C6 1.528(5) .
O6 Mo4 1.897(2) 2_664
N6 C11 1.324(5) 2
C7 O1 1.260(4) .
C7 C8 1.471(5) .
C8 C9 1.355(5) .
O11 Mo3 2.370(2) 2_664
O11 Mo1 2.371(2) 2_664
O11 Mo2 2.513(2) 2_664
C11 O3 1.253(4) .
C11 N6 1.324(5) 2
C11 C12 1.475(5) .
C12 C14 1.360(5) .
