#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:24:28 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/59/7055973.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_7055973
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 Mo4 N6 O17 Zn'
_chemical_formula_weight         995.51
_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                91.417(2)
_cell_angle_beta                 102.778(2)
_cell_angle_gamma                96.494(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8239(10)
_cell_length_b                   11.5351(12)
_cell_length_c                   12.3691(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1356.4(2)
_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  0.0276
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9934
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    2.758
_exptl_absorpt_correction_T_max  0.5695
_exptl_absorpt_correction_T_min  0.5456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    costr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0402P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                4402
_reflns_number_total             6640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj03573f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7055973--7055975.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7055973
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 0.13431(5) 0.55711(4) 0.11585(4) 0.01723(11) Uani 1 1 d .
Zn1 Zn -0.41404(7) 0.20698(5) 0.27063(5) 0.02573(16) Uani 1 1 d .
O1W O -0.5432(4) 0.2683(3) 0.1248(3) 0.0332(10) Uani 1 1 d .
H1WA H -0.4905 0.3041 0.0875 0.040 Uiso 1 1 d R
H1WB H -0.6273 0.2833 0.0978 0.040 Uiso 1 1 d R
N1 N -0.4036(5) 0.0569(4) 0.1872(4) 0.0226(10) Uani 1 1 d .
O1 O -0.2899(4) 0.1826(3) 0.4353(3) 0.0284(9) Uani 1 1 d .
C1 C 0.0198(6) 0.1829(5) 0.6054(5) 0.0388(16) Uani 1 1 d .
H1A H 0.0756 0.2585 0.6099 0.047 Uiso 1 1 calc R
H1B H -0.0143 0.1586 0.5275 0.047 Uiso 1 1 calc R
Mo2 Mo -0.06437(5) 0.36807(4) 0.25359(4) 0.02014(11) Uani 1 1 d .
O2 O -0.5888(4) 0.0890(3) 0.3102(3) 0.0297(9) Uani 1 1 d .
N2 N -0.3853(5) -0.0899(4) 0.0784(4) 0.0330(12) Uani 1 1 d .
H2B H -0.3548 -0.1307 0.0317 0.040 Uiso 1 1 calc R
C2 C -0.4497(6) 0.4715(5) 0.3273(5) 0.0319(14) Uani 1 1 d .
H2A H -0.5089 0.4892 0.2617 0.038 Uiso 1 1 calc R
O2W O -0.3649(13) 0.7853(6) 0.4942(10) 0.271(8) Uani 1 1 d .
H2WA H -0.4368 0.7968 0.4469 0.325 Uiso 1 1 d R
H2WB H -0.3723 0.8209 0.5520 0.325 Uiso 1 1 d R
Mo3 Mo -0.23281(5) 0.54997(4) 0.09331(4) 0.02119(12) Uani 1 1 d .
N3 N -0.4148(5) 0.3669(4) 0.3507(4) 0.0268(11) Uani 1 1 d .
C3 C -0.3094(6) 0.4926(5) 0.4925(5) 0.0332(14) Uani 1 1 d .
H3A H -0.2555 0.5248 0.5603 0.040 Uiso 1 1 calc R
Mo4 Mo -0.03175(5) 0.74057(4) -0.03692(4) 0.02062(12) Uani 1 1 d .
N4 N -0.3884(5) 0.5492(4) 0.4111(4) 0.0373(13) Uani 1 1 d .
H4C H -0.3976 0.6225 0.4130 0.045 Uiso 1 1 calc R
C4 C 0.1133(7) 0.0939(6) 0.6633(6) 0.0504(19) Uani 1 1 d .
H4A H 0.1811 0.0790 0.6199 0.060 Uiso 1 1 calc R
H4B H 0.1650 0.1268 0.7356 0.060 Uiso 1 1 calc R
N5 N -0.1893(5) 0.2803(4) 0.6006(4) 0.0247(10) Uani 1 1 d .
H5A H -0.1902 0.3431 0.6392 0.030 Uiso 1 1 calc R
C5 C -0.6019(5) -0.0110(4) 0.2637(4) 0.0209(11) Uani 1 1 d .
O6 O -0.2196(4) 0.2752(3) 0.2207(3) 0.0267(9) Uani 1 1 d .
N6 N -0.7002(5) -0.0968(4) 0.2736(4) 0.0275(11) Uani 1 1 d .
H6B H -0.6967 -0.1654 0.2465 0.033 Uiso 1 1 calc R
C6 C -0.4931(6) -0.1264(5) 0.1267(5) 0.0306(14) Uani 1 1 d .
H6A H -0.5472 -0.1991 0.1164 0.037 Uiso 1 1 calc R
O7 O -0.3709(4) 0.4419(3) 0.0588(3) 0.0325(10) Uani 1 1 d .
C7 C -0.8149(6) -0.0792(5) 0.3291(5) 0.0318(14) Uani 1 1 d .
H7A H -0.7729 -0.0425 0.4030 0.038 Uiso 1 1 calc R
O8 O -0.3043(4) 0.6719(3) 0.1189(4) 0.0395(11) Uani 1 1 d .
C8 C -0.5055(6) -0.0338(4) 0.1938(4) 0.0222(12) Uani 1 1 d .
O9 O -0.1637(4) 0.8221(3) -0.0280(4) 0.0363(10) Uani 1 1 d .
C9 C -0.3252(6) 0.3784(5) 0.4545(4) 0.0225(12) Uani 1 1 d .
C10 C -0.9125(6) 0.0018(5) 0.2657(5) 0.0340(14) Uani 1 1 d .
H10A H -0.8596 0.0770 0.2610 0.041 Uiso 1 1 calc R
H10B H -0.9516 -0.0309 0.1908 0.041 Uiso 1 1 calc R
O10 O 0.1187(4) 0.8334(3) 0.0029(3) 0.0314(10) Uani 1 1 d .
C11 C 0.0300(8) -0.0178(6) 0.6771(7) 0.057(2) Uani 1 1 d .
H11A H 0.0919 -0.0682 0.7199 0.068 Uiso 1 1 calc R
H11B H -0.0095 -0.0565 0.6046 0.068 Uiso 1 1 calc R
O11 O 0.2771(4) 0.6590(3) 0.1498(3) 0.0308(9) Uani 1 1 d .
C12 C -0.1037(6) 0.1943(5) 0.6567(5) 0.0312(14) Uani 1 1 d .
H12A H -0.0634 0.2280 0.7320 0.037 Uiso 1 1 calc R
O12 O 0.1179(4) 0.5036(3) 0.2453(3) 0.0234(8) Uani 1 1 d .
C13 C -0.2659(6) 0.2732(5) 0.4970(4) 0.0215(11) Uani 1 1 d .
O13 O -0.0164(4) 0.6576(3) 0.1046(3) 0.0204(8) Uani 1 1 d .
C14 C -0.3341(6) 0.0212(5) 0.1157(5) 0.0296(13) Uani 1 1 d .
H14A H -0.2606 0.0657 0.0941 0.036 Uiso 1 1 calc R
O14 O -0.0735(3) 0.4244(3) 0.0568(3) 0.0176(8) Uani 1 1 d .
O15 O -0.1473(4) 0.5113(3) 0.2383(3) 0.0231(8) Uani 1 1 d .
O16 O -0.0057(4) 0.3615(3) 0.3921(3) 0.0378(10) Uani 1 1 d .
O17 O 0.0535(4) 0.2764(3) 0.1927(3) 0.0237(8) Uani 1 1 d .
O20 O -0.2097(4) 0.5747(3) -0.0629(3) 0.0196(8) 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'
Zn Zn 0.2839 1.4301 '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 O12 103.18(17) . .
O11 Mo1 O20 102.61(17) . 2_565
O12 Mo1 O20 97.45(15) . 2_565
O11 Mo1 O13 100.18(17) . .
O12 Mo1 O13 95.15(15) . .
O20 Mo1 O13 150.61(14) 2_565 .
O11 Mo1 O14 100.66(16) . 2_565
O12 Mo1 O14 155.97(14) . 2_565
O20 Mo1 O14 80.11(13) 2_565 2_565
O13 Mo1 O14 77.64(13) . 2_565
O11 Mo1 O14 175.34(16) . .
O12 Mo1 O14 80.63(13) . .
O20 Mo1 O14 79.35(13) 2_565 .
O13 Mo1 O14 76.66(12) . .
O14 Mo1 O14 75.42(13) 2_565 .
O11 Mo1 Mo4 89.41(13) . .
O12 Mo1 Mo4 131.39(12) . .
O20 Mo1 Mo4 125.67(10) 2_565 .
O13 Mo1 Mo4 36.24(10) . .
O14 Mo1 Mo4 45.57(9) 2_565 .
O14 Mo1 Mo4 86.04(8) . .
N1 Zn1 N3 176.03(18) . .
N1 Zn1 O1W 90.76(16) . .
N3 Zn1 O1W 88.30(16) . .
N1 Zn1 O1 102.33(16) . .
N3 Zn1 O1 78.66(16) . .
O1W Zn1 O1 166.91(14) . .
N1 Zn1 O6 86.41(15) . .
N3 Zn1 O6 89.77(16) . .
O1W Zn1 O6 91.91(14) . .
O1 Zn1 O6 89.23(15) . .
N1 Zn1 O2 77.90(15) . .
N3 Zn1 O2 106.01(16) . .
O1W Zn1 O2 94.11(15) . .
O1 Zn1 O2 88.44(15) . .
O6 Zn1 O2 163.25(13) . .
C14 N1 C8 106.6(4) . .
C14 N1 Zn1 137.6(4) . .
C8 N1 Zn1 115.2(3) . .
C13 O1 Zn1 112.9(3) . .
C12 C1 C4 112.1(5) . .
O16 Mo2 O6 105.21(19) . .
O16 Mo2 O17 103.68(18) . .
O6 Mo2 O17 99.61(16) . .
O16 Mo2 O15 103.75(18) . .
O6 Mo2 O15 96.75(16) . .
O17 Mo2 O15 142.91(14) . .
O16 Mo2 O12 91.20(16) . .
O6 Mo2 O12 163.39(15) . .
O17 Mo2 O12 78.54(14) . .
O15 Mo2 O12 76.41(14) . .
O16 Mo2 O14 160.11(16) . .
O6 Mo2 O14 94.67(14) . .
O17 Mo2 O14 71.81(13) . .
O15 Mo2 O14 73.87(12) . .
O12 Mo2 O14 68.98(11) . .
C5 O2 Zn1 112.3(3) . .
C14 N2 C6 108.7(5) . .
N3 C2 N4 110.7(5) . .
O8 Mo3 O7 105.4(2) . .
O8 Mo3 O15 101.83(19) . .
O7 Mo3 O15 101.25(17) . .
O8 Mo3 O20 100.68(17) . .
O7 Mo3 O20 96.33(16) . .
O15 Mo3 O20 146.47(15) . .
O8 Mo3 O13 91.25(16) . .
O7 Mo3 O13 161.51(16) . .
O15 Mo3 O13 82.79(13) . .
O20 Mo3 O13 72.18(13) . .
O8 Mo3 O14 162.08(16) . .
O7 Mo3 O14 92.02(16) . .
O15 Mo3 O14 78.49(13) . .
O20 Mo3 O14 72.53(12) . .
O13 Mo3 O14 70.94(11) . .
C2 N3 C9 106.4(5) . .
C2 N3 Zn1 139.6(4) . .
C9 N3 Zn1 112.1(3) . .
N4 C3 C9 106.0(5) . .
O10 Mo4 O9 105.34(19) . .
O10 Mo4 O17 102.77(17) . 2_565
O9 Mo4 O17 101.20(18) . 2_565
O10 Mo4 O13 97.15(17) . .
O9 Mo4 O13 100.11(17) . .
O17 Mo4 O13 145.64(14) 2_565 .
O10 Mo4 O14 96.46(15) . 2_565
O9 Mo4 O14 157.80(16) . 2_565
O17 Mo4 O14 77.55(13) 2_565 2_565
O13 Mo4 O14 72.58(13) . 2_565
O10 Mo4 O20 164.87(16) . .
O9 Mo4 O20 85.81(16) . .
O17 Mo4 O20 84.60(13) 2_565 .
O13 Mo4 O20 70.42(12) . .
O14 Mo4 O20 71.98(11) 2_565 .
O10 Mo4 Mo1 85.64(13) . .
O9 Mo4 Mo1 135.59(14) . .
O17 Mo4 Mo1 118.44(11) 2_565 .
O13 Mo4 Mo1 35.48(10) . .
O14 Mo4 Mo1 40.94(8) 2_565 .
O20 Mo4 Mo1 79.23(8) . .
C2 N4 C3 108.3(5) . .
C11 C4 C1 112.0(6) . .
C13 N5 C12 127.9(5) . .
O2 C5 N6 123.6(5) . .
O2 C5 C8 118.3(5) . .
N6 C5 C8 118.1(5) . .
Mo2 O6 Zn1 146.9(2) . .
C5 N6 C7 122.8(4) . .
N2 C6 C8 105.6(5) . .
N6 C7 C12 110.8(5) . 2_456
N6 C7 C10 111.2(5) . .
C12 C7 C10 110.5(5) 2_456 .
C6 C8 N1 109.1(5) . .
C6 C8 C5 134.6(5) . .
N1 C8 C5 116.3(4) . .
C3 C9 N3 108.7(5) . .
C3 C9 C13 134.6(5) . .
N3 C9 C13 116.7(4) . .
C11 C10 C7 110.5(5) 2_456 .
C4 C11 C10 112.9(6) . 2_456
N5 C12 C1 110.7(5) . .
N5 C12 C7 114.7(5) . 2_456
C1 C12 C7 113.8(5) . 2_456
Mo1 O12 Mo2 119.51(17) . .
O1 C13 N5 123.8(5) . .
O1 C13 C9 118.9(5) . .
N5 C13 C9 117.4(5) . .
Mo1 O13 Mo4 108.28(16) . .
Mo1 O13 Mo3 111.83(14) . .
Mo4 O13 Mo3 106.23(15) . .
N1 C14 N2 109.9(5) . .
Mo1 O14 Mo4 93.50(12) 2_565 2_565
Mo1 O14 Mo3 92.20(12) 2_565 .
Mo4 O14 Mo3 162.09(15) 2_565 .
Mo1 O14 Mo1 104.58(13) 2_565 .
Mo4 O14 Mo1 97.73(12) 2_565 .
Mo3 O14 Mo1 97.24(11) . .
Mo1 O14 Mo2 164.41(16) 2_565 .
Mo4 O14 Mo2 86.20(11) 2_565 .
Mo3 O14 Mo2 83.79(10) . .
Mo1 O14 Mo2 90.88(11) . .
Mo3 O15 Mo2 117.48(17) . .
Mo4 O17 Mo2 120.09(19) 2_565 .
Mo1 O20 Mo3 109.47(15) 2_565 .
Mo1 O20 Mo4 108.13(15) 2_565 .
Mo3 O20 Mo4 102.36(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O11 1.693(4) .
Mo1 O12 1.764(3) .
Mo1 O20 1.926(3) 2_565
Mo1 O13 1.964(4) .
Mo1 O14 2.109(3) 2_565
Mo1 O14 2.372(3) .
Mo1 Mo4 3.2133(7) .
Zn1 N1 2.017(4) .
Zn1 N3 2.073(4) .
Zn1 O1W 2.149(4) .
Zn1 O1 2.173(4) .
Zn1 O6 2.204(4) .
Zn1 O2 2.217(4) .
N1 C14 1.315(7) .
N1 C8 1.381(6) .
O1 C13 1.247(6) .
C1 C12 1.505(8) .
C1 C4 1.540(9) .
Mo2 O16 1.689(4) .
Mo2 O6 1.724(4) .
Mo2 O17 1.910(4) .
Mo2 O15 1.919(3) .
Mo2 O12 2.262(3) .
Mo2 O14 2.520(3) .
O2 C5 1.256(6) .
N2 C14 1.354(7) .
N2 C6 1.360(7) .
C2 N3 1.313(7) .
C2 N4 1.341(7) .
Mo3 O8 1.695(4) .
Mo3 O7 1.706(4) .
Mo3 O15 1.892(4) .
Mo3 O20 2.018(3) .
Mo3 O13 2.312(3) .
Mo3 O14 2.355(3) .
N3 C9 1.380(6) .
C3 N4 1.358(7) .
C3 C9 1.367(7) .
Mo4 O10 1.693(4) .
Mo4 O9 1.707(4) .
Mo4 O17 1.894(4) 2_565
Mo4 O13 2.001(3) .
Mo4 O14 2.299(3) 2_565
Mo4 O20 2.405(3) .
C4 C11 1.481(9) .
N5 C13 1.329(6) .
N5 C12 1.461(7) .
C5 N6 1.330(6) .
C5 C8 1.457(7) .
N6 C7 1.472(7) .
C6 C8 1.369(7) .
C7 C12 1.506(7) 2_456
C7 C10 1.521(8) .
C9 C13 1.465(7) .
C10 C11 1.507(9) 2_456
C11 C10 1.507(9) 2_456
C12 C7 1.506(7) 2_456
O14 Mo1 2.109(3) 2_565
O14 Mo4 2.299(3) 2_565
O17 Mo4 1.894(4) 2_565
O20 Mo1 1.926(3) 2_565
