Triazolyl, Imidazolyl, and Carboxylic Acid Moieties in the Design of Molybdenum Trioxide Hybrids: Photophysical and Catalytic Behavior.
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; Inorganic chemistry 56 (2017) 4380–4394; doi:10.1021/acs.inorgchem.6b02986

data_4349378
_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       '\f 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/[\s^2^(Fo^2^)+(0.0252P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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 
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_cod_database_code               4349378