Synthesis, Theoretical Study and Catalytic Application of Oxidometal (Mo or V) Complexes: Unexpected Coordination Due to Ligand Rearrangement through Metal-Mediated C-C Bond Formation
Sagarika Pasayat; Michael Böhme; Sarita Dhaka; Subhashree P. Dash; Sudarshana Majumder; Mannar R. Maurya; Winfried Plass; Werner Kaminsky; Rupam Dinda; European Journal of Inorganic Chemistry 2016 (2016) 1604–1618; doi:10.1002/ejic.201501465

data_4039030
_publ_contact_author             'Rupam Dinda'
_publ_contact_author_email       rupamdinda@nitrkl.ac.in
_publ_section_title
;
 Synthesis, Theoretical Study and Catalytic Application of Oxidometal (Mo
 or V) Complexes: Unexpected Coordination Due to Ligand Rearrangement
 through Metal-Mediated C-C Bond Formation
;
_journal_coden_ASTM              EJICFO
_journal_issue                   10
_journal_name_full               'European Journal of Inorganic Chemistry'
_journal_page_first              1604
_journal_page_last               1618
_journal_paper_doi               10.1002/ejic.201501465
_journal_volume                  2016
_journal_year                    2016
_chemical_formula_moiety         'C17 H16 Mo N2 O5, 0.5(H2O)'
_chemical_formula_sum            'C17 H17 Mo N2 O5.5'
_chemical_formula_weight         433.27
_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_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
_cell_angle_alpha                94.1010(10)
_cell_angle_beta                 109.9530(10)
_cell_angle_gamma                96.8110(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4739(5)
_cell_length_b                   9.6684(5)
_cell_length_c                   11.5506(7)
_cell_measurement_reflns_used    503
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.3
_cell_measurement_theta_min      2.0
_cell_volume                     876.87(9)
_computing_cell_refinement       'bruker saint'
_computing_data_collection       'bruker smart apex ccd'
_computing_data_reduction        'bruker saint'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  WinGXv1.80.05
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    shelxs-97
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9144
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_correction_T_min  0.9053
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.5145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                3242
_reflns_number_total             3434
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            Complex1_2.cif
_cod_data_source_block           sp38_m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_formula_sum        'C17 H17 Mo N2 O5.50'
_cod_database_code               4039030