Synthesis and diverse general oxidative cyclization catalysis of high-valent MoVIO2(HL) to ubiquitous heterocycles and their chiral analogues with high selectivity
Maiti, Dilip K.; Pramanik, Nabeyndu; Sarkar, Satinath; Roy, Dipanwita; Debnath, Sudipto; Ghosh, Sukla; Khamarui, Saikat; RSC Adv.  (2015) –; doi:10.1039/C5RA21825J

data_7223295
_publ_section_title
;
 Synthesis and diverse general oxidative cyclization catalysis of
 high-valent MoVIO2(HL) to ubiquitous heterocycles and their chiral
 analogues with high selectivity
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA21825J
_journal_year                    2015
_chemical_formula_moiety         'C17 H18 Mo N4 O5'
_chemical_formula_sum            'C17 H18 Mo N4 O5'
_chemical_formula_weight         456.03
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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
;
2015-05-12 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                114.336(2)
_cell_angle_beta                 90.211(2)
_cell_angle_gamma                91.610(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2570(15)
_cell_length_b                   9.9830(16)
_cell_length_c                   10.7891(17)
_cell_measurement_temperature    293(2)
_cell_volume                     908.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0293
_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       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4263
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.46
_exptl_absorpt_correction_T_max  0.9466
_exptl_absorpt_correction_T_min  0.9264
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             567
_exptl_crystal_size_max          0.86
_exptl_crystal_size_mid          0.66
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         2914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+0.8518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                2825
_reflns_number_total             2914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra21825j2.cif
_cod_data_source_block           np230_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

2018-01-25
Z value changed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7223295