Trinuclear dioxidomolybdenum(vi) complexes derived from benzene-1,3,5-tricarbohydrazide and study of the catalytic activity
Maurya, Mannar R.; Singh, Devesh; Avecilla, Fernando; Sharma, Akhilesh; Gupta, Puneet; New Journal of Chemistry 47 (2023) 6114–6134; doi:10.1039/D2NJ05936C

data_7062307
_publ_section_title
;
 Trinuclear dioxidomolybdenum(vi) complexes derived from
 benzene-1,3,5-tricarbohydrazide and study of the catalytic activity
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6114
_journal_page_last               6134
_journal_paper_doi               10.1039/D2NJ05936C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C51.5 H54 Mo3 N12 O17 S3'
_chemical_formula_weight         1497.06
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
2022-12-02 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                79.434(2)
_cell_angle_beta                 83.469(2)
_cell_angle_gamma                78.638(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5020(4)
_cell_length_b                   14.2994(7)
_cell_length_c                   27.4007(14)
_cell_measurement_reflns_used    88028
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.656
_cell_measurement_theta_min      4.551
_cell_volume                     3200.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1023
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            81080
_diffrn_reflns_theta_full        26.57
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.9493
_exptl_absorpt_correction_T_min  0.8404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1518
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.191
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.0051(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         13289
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.1005
_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^)+(0.1861P)^2^+4.8186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2785
_refine_ls_wR_factor_ref         0.3282
_reflns_number_gt                7027
_reflns_number_total             13289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2nj05936c2.cif
_cod_data_source_block           compound2a
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7062307--7062310.cif.
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C51.50 H54 Mo3 N12 O17 S3'
_cod_database_code               7062307