#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/93/4349378.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_4349378
loop_
_publ_author_name
'Lysenko, Andrey B.'
'Senchyk, Ganna A.'
'Domasevitch, Konstantin V.'
'Kobalz, Merten'
'Krautscheid, Harald'
'Cichos, Jakub'
'Karbowiak, Miroslaw'
'Neves, Patrícia'
'Valente, Anabela A.'
'Gonçalves, Isabel S'
_publ_section_title
;
 Triazolyl, Imidazolyl, and Carboxylic Acid Moieties in the Design of
 Molybdenum Trioxide Hybrids: Photophysical and Catalytic Behavior.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4380
_journal_page_last               4394
_journal_paper_doi               10.1021/acs.inorgchem.6b02986
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C18 H14 Mo4 N6 O16, H2 O'
_chemical_formula_sum            'C18 H16 Mo4 N6 O17'
_chemical_formula_weight         972.13
_chemical_name_systematic
;
bis-[4-(4-carboxyphenyl)-1,2,4-triazole-N1,N2]
dodecaoxidotetramolybdenum(VI) Monohydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                117.124(8)
_cell_angle_beta                 92.334(7)
_cell_angle_gamma                99.015(8)
_cell_formula_units_Z            2
_cell_length_a                   7.2937(5)
_cell_length_b                   14.4673(11)
_cell_length_c                   14.8484(11)
_cell_measurement_reflns_used    11440
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.71
_cell_volume                     1366.0(2)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe Image 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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11440
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.887
_exptl_absorpt_correction_T_max  0.7598
_exptl_absorpt_correction_T_min  0.6985
_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    2.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.979
_refine_diff_density_min         -1.639
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.809
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5768
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0289
_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)+(0.0252P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                3582
_reflns_number_total             5768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02986_si_002.cif
_cod_data_source_block           (2b)
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               4349378
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 0.05725(6) 0.84934(3) 0.34071(3) 0.01004(10) Uani 1 1 d .
Mo2 Mo 0.22877(6) 0.62261(3) 0.23516(3) 0.01120(10) Uani 1 1 d .
Mo3 Mo 0.55316(6) 0.84944(3) 0.30972(3) 0.01083(9) Uani 1 1 d .
Mo4 Mo 0.72759(6) 0.62410(3) 0.21034(3) 0.01150(10) Uani 1 1 d .
N1 N 0.1004(6) 0.7844(3) 0.1636(3) 0.0140(8) Uani 1 1 d .
N2 N 0.1685(6) 0.6917(3) 0.1202(3) 0.0139(9) Uani 1 1 d .
N3 N 0.1569(6) 0.7531(3) 0.0105(3) 0.0194(9) Uani 1 1 d .
N4 N 0.6130(6) 0.7856(3) 0.4253(3) 0.0133(8) Uani 1 1 d .
N5 N 0.6812(5) 0.6925(3) 0.3890(3) 0.0133(8) Uani 1 1 d .
N6 N 0.6480(6) 0.7473(3) 0.5501(3) 0.0166(9) Uani 1 1 d .
O1 O -0.2061(5) 0.8035(2) 0.2803(2) 0.0132(7) Uani 1 1 d .
O2 O 0.1164(5) 0.9710(3) 0.3485(2) 0.0207(8) Uani 1 1 d .
O3 O 0.0354(5) 0.8722(3) 0.4616(2) 0.0173(7) Uani 1 1 d .
O4 O 0.2971(4) 0.8016(2) 0.3278(2) 0.0121(7) Uani 1 1 d .
O5 O -0.0097(5) 0.6700(2) 0.2691(2) 0.0129(7) Uani 1 1 d .
O6 O 0.1592(5) 0.5028(3) 0.1313(3) 0.0237(8) Uani 1 1 d .
O7 O 0.2719(5) 0.5931(3) 0.3312(3) 0.0212(8) Uani 1 1 d .
O8 O 0.4866(4) 0.6688(2) 0.2185(2) 0.0132(7) Uani 1 1 d .
O9 O 0.5117(5) 0.8695(3) 0.2072(3) 0.0227(8) Uani 1 1 d .
O10 O 0.6084(5) 0.9727(3) 0.4095(3) 0.0196(8) Uani 1 1 d .
O11 O 0.7483(5) 0.5990(3) 0.0881(3) 0.0245(8) Uani 1 1 d .
O12 O 0.6734(5) 0.5022(3) 0.2017(3) 0.0260(9) Uani 1 1 d .
O13 O 0.1109(9) 0.7153(4) -0.4358(3) 0.0597(16) Uani 1 1 d .
O14 O 0.1767(8) 0.8904(3) -0.3408(3) 0.0549(14) Uani 1 1 d .
H1O H 0.1698 0.9009 -0.3926 0.082 Uiso 1 1 d R
C1 C 0.0960(7) 0.8199(4) 0.0982(3) 0.0163(10) Uani 1 1 d .
H1 H 0.0565 0.8827 0.1093 0.020 Uiso 1 1 calc R
C2 C 0.1985(7) 0.6736(4) 0.0289(4) 0.0178(11) Uani 1 1 d .
H2 H 0.2425 0.6143 -0.0182 0.021 Uiso 1 1 calc R
C3 C 0.1658(7) 0.7627(4) -0.0819(4) 0.0164(10) Uani 1 1 d .
C4 C 0.2472(9) 0.8597(4) -0.0748(4) 0.0295(13) Uani 1 1 d .
H4 H 0.3029 0.9169 -0.0117 0.035 Uiso 1 1 calc R
C5 C 0.2442(9) 0.8699(4) -0.1626(4) 0.0307(14) Uani 1 1 d .
H5 H 0.2944 0.9354 -0.1594 0.037 Uiso 1 1 calc R
C6 C 0.1673(8) 0.7839(4) -0.2558(4) 0.0220(11) Uani 1 1 d .
C7 C 0.0934(8) 0.6859(4) -0.2631(4) 0.0237(12) Uani 1 1 d .
H7 H 0.0453 0.6273 -0.3267 0.028 Uiso 1 1 calc R
C8 C 0.0924(8) 0.6765(4) -0.1732(4) 0.0211(11) Uani 1 1 d .
H8 H 0.0416 0.6114 -0.1756 0.025 Uiso 1 1 calc R
C9 C 0.1508(8) 0.7907(4) -0.3542(4) 0.0261(12) Uani 1 1 d .
C10 C 0.5928(7) 0.8171(4) 0.5224(4) 0.0169(11) Uani 1 1 d .
H10 H 0.5476 0.8779 0.5652 0.020 Uiso 1 1 calc R
C11 C 0.7023(7) 0.6722(4) 0.4660(3) 0.0168(10) Uani 1 1 d .
H11 H 0.7484 0.6140 0.4632 0.020 Uiso 1 1 calc R
C12 C 0.6562(8) 0.7577(4) 0.6511(4) 0.0202(11) Uani 1 1 d .
C13 C 0.7376(9) 0.8535(4) 0.7323(4) 0.0281(13) Uani 1 1 d .
H13 H 0.7835 0.9118 0.7216 0.034 Uiso 1 1 calc R
C14 C 0.7518(9) 0.8638(4) 0.8293(4) 0.0299(13) Uani 1 1 d .
H14 H 0.8124 0.9281 0.8848 0.036 Uiso 1 1 calc R
C15 C 0.6762(9) 0.7788(5) 0.8450(5) 0.0393(8) Uani 1 1 d U
C16 C 0.5952(9) 0.6847(5) 0.7643(5) 0.0351(8) Uani 1 1 d U
H16 H 0.5474 0.6271 0.7754 0.042 Uiso 1 1 calc R
C17 C 0.5818(9) 0.6721(5) 0.6660(5) 0.0333(9) Uani 1 1 d U
H17 H 0.5235 0.6071 0.6106 0.040 Uiso 1 1 calc R
C18 C 0.6945(10) 0.7982(6) 0.9533(5) 0.0432(8) Uani 1 1 d U
O15 O 0.6408(8) 0.7140(4) 0.9662(4) 0.0586(10) Uani 1 1 d U
H2O H 0.6477 0.7197 1.0258 0.088 Uiso 1 1 d R
O16 O 0.7668(7) 0.8852(4) 1.0245(3) 0.0520(13) Uani 1 1 d .
O1W O 0.2130(7) 0.5161(3) -0.5194(3) 0.0474(12) Uani 1 1 d .
H1W H 0.2403 0.5211 -0.5724 0.071 Uiso 1 1 d R
H2W H 0.1757 0.5721 -0.4799 0.071 Uiso 1 1 d 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'
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 105.10(16) . .
O3 Mo1 O1 100.88(15) . .
O2 Mo1 O1 102.97(16) . .
O3 Mo1 O4 98.57(15) . .
O2 Mo1 O4 102.72(15) . .
O1 Mo1 O4 142.25(12) . .
O3 Mo1 O5 96.20(13) . .
O2 Mo1 O5 158.69(13) . .
O1 Mo1 O5 73.08(12) . .
O4 Mo1 O5 72.90(13) . .
O3 Mo1 N1 168.95(15) . .
O2 Mo1 N1 84.98(14) . .
O1 Mo1 N1 80.84(13) . .
O4 Mo1 N1 74.37(13) . .
O5 Mo1 N1 73.74(11) . .
O6 Mo2 O7 103.93(17) . .
O6 Mo2 O8 103.61(15) . .
O7 Mo2 O8 99.42(15) . .
O6 Mo2 O5 102.45(16) . .
O7 Mo2 O5 99.01(15) . .
O8 Mo2 O5 143.19(12) . .
O6 Mo2 O4 157.91(15) . .
O7 Mo2 O4 98.14(14) . .
O8 Mo2 O4 73.17(12) . .
O5 Mo2 O4 72.87(12) . .
O6 Mo2 N2 84.71(16) . .
O7 Mo2 N2 171.05(16) . .
O8 Mo2 N2 80.47(13) . .
O5 Mo2 N2 76.53(13) . .
O4 Mo2 N2 73.20(12) . .
O10 Mo3 O9 104.27(17) . .
O10 Mo3 O4 101.60(15) . .
O9 Mo3 O4 100.76(15) . .
O10 Mo3 O1 105.12(16) . 1_655
O9 Mo3 O1 98.08(15) . 1_655
O4 Mo3 O1 142.16(12) . 1_655
O10 Mo3 O8 160.76(14) . .
O9 Mo3 O8 94.90(15) . .
O4 Mo3 O8 72.75(11) . .
O1 Mo3 O8 73.19(12) 1_655 .
O10 Mo3 N4 87.39(15) . .
O9 Mo3 N4 167.95(16) . .
O4 Mo3 N4 79.45(13) . .
O1 Mo3 N4 75.55(13) 1_655 .
O8 Mo3 N4 73.56(12) . .
O12 Mo4 O11 103.61(18) . .
O12 Mo4 O5 102.34(16) . 1_655
O11 Mo4 O5 100.65(15) . 1_655
O12 Mo4 O8 103.65(16) . .
O11 Mo4 O8 97.07(15) . .
O5 Mo4 O8 143.92(12) 1_655 .
O12 Mo4 O1 159.84(15) . 1_655
O11 Mo4 O1 96.55(15) . 1_655
O5 Mo4 O1 73.21(12) 1_655 1_655
O8 Mo4 O1 73.74(13) . 1_655
O12 Mo4 N5 86.57(15) . .
O11 Mo4 N5 168.58(16) . .
O5 Mo4 N5 81.87(13) 1_655 .
O8 Mo4 N5 75.19(13) . .
O1 Mo4 N5 73.39(12) 1_655 .
C1 N1 N2 108.0(4) . .
C1 N1 Mo1 136.0(3) . .
N2 N1 Mo1 115.4(3) . .
C2 N2 N1 107.2(4) . .
C2 N2 Mo2 138.2(3) . .
N1 N2 Mo2 114.2(3) . .
C1 N3 C2 104.5(4) . .
C1 N3 C3 127.0(4) . .
C2 N3 C3 128.5(4) . .
C10 N4 N5 108.1(4) . .
C10 N4 Mo3 134.4(3) . .
N5 N4 Mo3 117.5(3) . .
C11 N5 N4 106.6(4) . .
C11 N5 Mo4 141.3(3) . .
N4 N5 Mo4 112.1(3) . .
C11 N6 C10 106.3(4) . .
C11 N6 C12 128.3(4) . .
C10 N6 C12 125.3(4) . .
Mo1 O1 Mo3 139.35(16) . 1_455
Mo1 O1 Mo4 106.62(14) . 1_455
Mo3 O1 Mo4 105.93(14) 1_455 1_455
Mo3 O4 Mo1 138.00(16) . .
Mo3 O4 Mo2 107.36(13) . .
Mo1 O4 Mo2 106.57(14) . .
Mo4 O5 Mo2 138.18(16) 1_455 .
Mo4 O5 Mo1 107.08(13) 1_455 .
Mo2 O5 Mo1 106.33(14) . .
Mo4 O8 Mo2 139.16(17) . .
Mo4 O8 Mo3 105.88(14) . .
Mo2 O8 Mo3 106.70(13) . .
C9 O14 H1O 119.5 . .
N1 C1 N3 110.0(4) . .
N1 C1 H1 125.0 . .
N3 C1 H1 125.0 . .
N2 C2 N3 110.3(4) . .
N2 C2 H2 124.9 . .
N3 C2 H2 124.9 . .
C8 C3 C4 122.3(4) . .
C8 C3 N3 118.9(4) . .
C4 C3 N3 118.8(4) . .
C5 C4 C3 118.3(5) . .
C5 C4 H4 120.9 . .
C3 C4 H4 120.9 . .
C4 C5 C6 120.3(5) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C7 121.2(5) . .
C5 C6 C9 123.1(5) . .
C7 C6 C9 115.6(5) . .
C6 C7 C8 118.3(5) . .
C6 C7 H7 120.9 . .
C8 C7 H7 120.9 . .
C3 C8 C7 119.6(4) . .
C3 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
O13 C9 O14 122.7(5) . .
O13 C9 C6 123.4(5) . .
O14 C9 C6 113.8(5) . .
N4 C10 N6 108.8(4) . .
N4 C10 H10 125.6 . .
N6 C10 H10 125.6 . .
N5 C11 N6 110.3(4) . .
N5 C11 H11 124.9 . .
N6 C11 H11 124.9 . .
C13 C12 C17 120.8(5) . .
C13 C12 N6 118.9(4) . .
C17 C12 N6 120.2(5) . .
C12 C13 C14 119.6(5) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C13 C14 C15 119.9(5) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C16 C15 C14 120.0(5) . .
C16 C15 C18 124.0(6) . .
C14 C15 C18 116.0(6) . .
C15 C16 C17 121.2(6) . .
C15 C16 H16 119.4 . .
C17 C16 H16 119.4 . .
C16 C17 C12 118.5(6) . .
C16 C17 H17 120.8 . .
C12 C17 H17 120.8 . .
O16 C18 O15 122.3(6) . .
O16 C18 C15 122.1(6) . .
O15 C18 C15 115.4(6) . .
C18 O15 H2O 120.1 . .
H1W O1W H2W 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O3 1.689(3) .
Mo1 O2 1.694(3) .
Mo1 O1 1.963(3) .
Mo1 O4 1.965(3) .
Mo1 O5 2.269(3) .
Mo1 N1 2.410(4) .
Mo2 O6 1.692(3) .
Mo2 O7 1.696(3) .
Mo2 O8 1.960(3) .
Mo2 O5 1.969(3) .
Mo2 O4 2.267(3) .
Mo2 N2 2.395(4) .
Mo3 O10 1.690(3) .
Mo3 O9 1.699(3) .
Mo3 O4 1.960(3) .
Mo3 O1 1.969(3) 1_655
Mo3 O8 2.285(3) .
Mo3 N4 2.345(4) .
Mo4 O12 1.689(3) .
Mo4 O11 1.699(3) .
Mo4 O5 1.952(3) 1_655
Mo4 O8 1.956(3) .
Mo4 O1 2.271(3) 1_655
Mo4 N5 2.432(4) .
N1 C1 1.291(6) .
N1 N2 1.381(5) .
N2 C2 1.294(6) .
N3 C1 1.365(6) .
N3 C2 1.371(6) .
N3 C3 1.443(6) .
N4 C10 1.322(6) .
N4 N5 1.386(5) .
N5 C11 1.313(6) .
N6 C11 1.355(6) .
N6 C10 1.358(6) .
N6 C12 1.435(6) .
O1 Mo3 1.969(3) 1_455
O1 Mo4 2.271(3) 1_455
O5 Mo4 1.952(3) 1_455
O13 C9 1.187(7) .
O14 C9 1.344(7) .
O14 H1O 0.8499 .
C1 H1 0.9400 .
C2 H2 0.9400 .
C3 C8 1.367(7) .
C3 C4 1.390(7) .
C4 C5 1.377(7) .
C4 H4 0.9400 .
C5 C6 1.387(8) .
C5 H5 0.9400 .
C6 C7 1.388(7) .
C6 C9 1.510(7) .
C7 C8 1.403(7) .
C7 H7 0.9400 .
C8 H8 0.9400 .
C10 H10 0.9400 .
C11 H11 0.9400 .
C12 C13 1.374(8) .
C12 C17 1.388(7) .
C13 C14 1.378(7) .
C13 H13 0.9400 .
C14 C15 1.388(8) .
C14 H14 0.9400 .
C15 C16 1.356(9) .
C15 C18 1.497(9) .
C16 C17 1.383(8) .
C16 H16 0.9400 .
C17 H17 0.9400 .
C18 O16 1.230(8) .
C18 O15 1.321(8) .
O15 H2O 0.8499 .
O1W H1W 0.8508 .
O1W H2W 0.8500 .
