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#$Date: 2019-11-28 16:08:21 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244083 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/28/7702879.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_7702879
loop_
_publ_author_name
'Lysenko, Andrey B.'
'Senchyk, Ganna A.'
'Lincke, Jörg'
'Lässig, Daniel'
'Fokin, Andrey A.'
'Butova, Ekaterina D.'
'Schreiner, Peter R.'
'Krautscheid, Harald'
'Domasevitch, Konstantin V.'
_publ_section_title
;
 Metal oxide-organic frameworks (MOOFs), a new series of coordination
 hybrids constructed from molybdenum(VI) oxide and bitopic 1,2,4-triazole
 linkers.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4223
_journal_page_last               4231
_journal_paper_doi               10.1039/b922732f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C9 H7 Mo N7 O3'
_chemical_formula_sum            'C9 H7 Mo N7 O3'
_chemical_formula_weight         357.16
_chemical_name_common
;Molybdenum(VI) oxide complex with 5-(4-(1,2,4-triazol-4-
yl)phenyl)tetrazole
;
_chemical_name_systematic
;
Molybdenum(VI) oxide complex with 5-[4-(1,2,4-triazol-4-yl)phenyl]tetrazole
;
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.5123(11)
_cell_length_b                   19.5123(11)
_cell_length_c                   11.9438(7)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.00
_cell_volume                     4547.4(4)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe Imaging plate diffraction system'
_diffrn_measurement_method       'φ oscillation 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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9884
_diffrn_reflns_theta_full        27.31
_diffrn_reflns_theta_max         27.31
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.7819
_exptl_absorpt_correction_T_min  0.7419
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.446
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0273
_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)+(0.0453P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                2206
_reflns_number_total             2557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922732f.txt
_cod_data_source_block           (7)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7702879
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'
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 0.324619(10) 0.029920(10) 0.251451(13) 0.01262(9) Uani 1 1 d .
O1 O 0.32326(9) -0.03178(9) 0.37477(12) 0.0159(3) Uani 1 1 d .
O2 O 0.34542(9) 0.10559(9) 0.31728(12) 0.0188(4) Uani 1 1 d .
O3 O 0.39842(9) 0.00155(10) 0.19044(12) 0.0198(4) Uani 1 1 d .
N1 N 0.21256(10) 0.03604(10) 0.32753(14) 0.0154(4) Uani 1 1 d .
N2 N 0.19274(10) -0.00792(11) 0.41308(15) 0.0160(4) Uani 1 1 d .
N3 N 0.10912(10) 0.06412(10) 0.38044(14) 0.0149(4) Uani 1 1 d .
N4 N -0.14657(11) 0.26808(12) 0.48929(15) 0.0208(4) Uani 1 1 d .
N5 N -0.20750(12) 0.29672(12) 0.46055(17) 0.0233(5) Uani 1 1 d .
N6 N -0.22950(12) 0.27148(12) 0.36591(17) 0.0234(5) Uani 1 1 d .
N7 N -0.18183(11) 0.22608(11) 0.33279(16) 0.0201(4) Uani 1 1 d .
H1N H -0.1835 0.2019 0.2717 0.030 Uiso 1 1 calc R
C1 C 0.13089(13) 0.00996(12) 0.44301(16) 0.0162(5) Uani 1 1 d .
H1 H 0.1051 -0.0114 0.4996 0.019 Uiso 1 1 calc R
C2 C 0.16196(12) 0.07795(12) 0.30988(16) 0.0155(4) Uani 1 1 d .
H2 H 0.1619 0.1130 0.2558 0.019 Uiso 1 1 calc R
C3 C 0.04662(12) 0.10155(12) 0.38769(18) 0.0163(5) Uani 1 1 d .
C4 C 0.01575(13) 0.11112(14) 0.49130(17) 0.0187(5) Uani 1 1 d .
H4 H 0.0342 0.0908 0.5560 0.022 Uiso 1 1 calc R
C5 C -0.04293(13) 0.15120(14) 0.49760(18) 0.0193(5) Uani 1 1 d .
H5 H -0.0644 0.1581 0.5671 0.023 Uiso 1 1 calc R
C6 C -0.07021(12) 0.18127(13) 0.40139(18) 0.0173(5) Uani 1 1 d .
C7 C -0.03816(13) 0.17019(13) 0.29799(17) 0.0178(5) Uani 1 1 d .
H7 H -0.0562 0.1905 0.2330 0.021 Uiso 1 1 calc R
C8 C 0.01962(13) 0.12978(13) 0.29054(18) 0.0175(5) Uani 1 1 d .
H8 H 0.0404 0.1215 0.2208 0.021 Uiso 1 1 calc R
C9 C -0.13137(13) 0.22402(13) 0.40896(18) 0.0172(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'
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
O3 Mo1 O2 105.92(9) . .
O3 Mo1 O1 97.88(8) . .
O2 Mo1 O1 101.10(7) . .
O3 Mo1 O1 99.98(7) . 7_444
O2 Mo1 O1 94.85(7) . 7_444
O1 Mo1 O1 151.73(8) . 7_444
O3 Mo1 N1 163.42(8) . .
O2 Mo1 N1 89.96(8) . .
O1 Mo1 N1 73.87(7) . .
O1 Mo1 N1 83.03(7) 7_444 .
O3 Mo1 N2 92.30(8) . 7_444
O2 Mo1 N2 160.31(8) . 7_444
O1 Mo1 N2 83.33(7) . 7_444
O1 Mo1 N2 74.26(7) 7_444 7_444
N1 Mo1 N2 72.70(7) . 7_444
Mo1 O1 Mo1 152.84(10) . 4
C2 N1 N2 107.25(19) . .
C2 N1 Mo1 132.09(16) . .
N2 N1 Mo1 120.51(14) . .
C1 N2 N1 107.08(18) . .
C1 N2 Mo1 133.06(14) . 4
N1 N2 Mo1 117.61(14) . 4
C2 N3 C1 104.9(2) . .
C2 N3 C3 125.8(2) . .
C1 N3 C3 129.2(2) . .
C9 N4 N5 106.30(19) . .
N6 N5 N4 110.6(2) . .
N5 N6 N7 106.0(2) . .
C9 N7 N6 109.2(2) . .
C9 N7 H1N 125.4 . .
N6 N7 H1N 125.4 . .
N2 C1 N3 110.20(19) . .
N2 C1 H1 124.9 . .
N3 C1 H1 124.9 . .
N1 C2 N3 110.5(2) . .
N1 C2 H2 124.7 . .
N3 C2 H2 124.7 . .
C8 C3 C4 121.8(2) . .
C8 C3 N3 118.53(19) . .
C4 C3 N3 119.6(2) . .
C5 C4 C3 118.8(2) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C4 C5 C6 120.4(2) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C6 C7 119.4(2) . .
C5 C6 C9 120.1(2) . .
C7 C6 C9 120.5(2) . .
C8 C7 C6 120.7(2) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C3 118.9(2) . .
C7 C8 H8 120.6 . .
C3 C8 H8 120.6 . .
N4 C9 N7 107.9(2) . .
N4 C9 C6 126.9(2) . .
N7 C9 C6 125.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O3 1.7062(17) .
Mo1 O2 1.7213(17) .
Mo1 O1 1.9025(16) .
Mo1 O1 1.9243(16) 7_444
Mo1 N1 2.371(2) .
Mo1 N2 2.388(2) 7_444
O1 Mo1 1.9243(15) 4
N1 C2 1.299(3) .
N1 N2 1.389(3) .
N2 C1 1.306(3) .
N2 Mo1 2.388(2) 4
N3 C2 1.359(3) .
N3 C1 1.362(3) .
N3 C3 1.424(3) .
N4 C9 1.322(3) .
N4 N5 1.358(3) .
N5 N6 1.306(3) .
N6 N7 1.344(3) .
N7 C9 1.341(3) .
N7 H1N 0.8700 .
C1 H1 0.9400 .
C2 H2 0.9400 .
C3 C8 1.388(3) .
C3 C4 1.389(3) .
C4 C5 1.389(4) .
C4 H4 0.9400 .
C5 C6 1.396(3) .
C5 H5 0.9400 .
C6 C7 1.401(3) .
C6 C9 1.459(3) .
C7 C8 1.379(3) .
C7 H7 0.9400 .
C8 H8 0.9400 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Mo1 O1 Mo1 -168.9(2) . 4
O2 Mo1 O1 Mo1 83.1(2) . 4
O1 Mo1 O1 Mo1 -40.1(4) 7_444 4
N1 Mo1 O1 Mo1 -3.64(19) . 4
N2 Mo1 O1 Mo1 -77.5(2) 7_444 4
O3 Mo1 N1 C2 -129.2(3) . .
O2 Mo1 N1 C2 67.3(2) . .
O1 Mo1 N1 C2 168.9(2) . .
O1 Mo1 N1 C2 -27.6(2) 7_444 .
N2 Mo1 N1 C2 -103.2(2) 7_444 .
O3 Mo1 N1 N2 55.9(3) . .
O2 Mo1 N1 N2 -107.55(16) . .
O1 Mo1 N1 N2 -5.98(15) . .
O1 Mo1 N1 N2 157.56(17) 7_444 .
N2 Mo1 N1 N2 81.93(16) 7_444 .
C2 N1 N2 C1 -0.2(3) . .
Mo1 N1 N2 C1 175.85(14) . .
C2 N1 N2 Mo1 -165.35(15) . 4
Mo1 N1 N2 Mo1 10.7(2) . 4
C9 N4 N5 N6 0.0(3) . .
N4 N5 N6 N7 -0.3(3) . .
N5 N6 N7 C9 0.5(3) . .
N1 N2 C1 N3 0.0(3) . .
Mo1 N2 C1 N3 161.92(16) 4 .
C2 N3 C1 N2 0.2(2) . .
C3 N3 C1 N2 -177.2(2) . .
N2 N1 C2 N3 0.3(3) . .
Mo1 N1 C2 N3 -175.09(14) . .
C1 N3 C2 N1 -0.3(2) . .
C3 N3 C2 N1 177.2(2) . .
C2 N3 C3 C8 34.2(3) . .
C1 N3 C3 C8 -148.9(2) . .
C2 N3 C3 C4 -143.4(2) . .
C1 N3 C3 C4 33.6(4) . .
C8 C3 C4 C5 -1.3(4) . .
N3 C3 C4 C5 176.2(2) . .
C3 C4 C5 C6 0.0(4) . .
C4 C5 C6 C7 0.5(4) . .
C4 C5 C6 C9 -179.2(2) . .
C5 C6 C7 C8 0.3(4) . .
C9 C6 C7 C8 -180.0(2) . .
C6 C7 C8 C3 -1.6(4) . .
C4 C3 C8 C7 2.1(4) . .
N3 C3 C8 C7 -175.4(2) . .
N5 N4 C9 N7 0.3(3) . .
N5 N4 C9 C6 179.1(2) . .
N6 N7 C9 N4 -0.5(3) . .
N6 N7 C9 C6 -179.3(2) . .
C5 C6 C9 N4 38.8(4) . .
C7 C6 C9 N4 -141.0(3) . .
C5 C6 C9 N7 -142.6(3) . .
C7 C6 C9 N7 37.6(4) . .
