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_4039031
_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         'C21 H18 Mo N2 O5'
_chemical_formula_sum            'C21 H18 Mo N2 O5'
_chemical_formula_weight         474.31
_chemical_name_common            sp_s_1
_chemical_name_systematic
;
 sp_s_1
;
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-02-06T11:00:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                73.432(8)
_cell_angle_beta                 84.460(9)
_cell_angle_gamma                66.820(9)
_cell_formula_units_Z            2
_cell_length_a                   9.1187(19)
_cell_length_b                   9.6426(19)
_cell_length_c                   11.841(2)
_cell_measurement_reflns_used    414
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     917.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            48181
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         1.79
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.9285
_exptl_absorpt_correction_T_min  0.8639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+0.7127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                4476
_reflns_number_total             4651
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            Complex1_2.cif
_cod_data_source_block           sp_s_1_0m
_cod_database_code               4039031