Vanadium-based polyoxometalate complex as a new and efficient catalyst for phenol hydroxylation under mild conditions
Sharma, Mitu; Saikia, Gangutri; Ahmed, Kabirun; Gogoi, Sandhya Rani; Puranik, Vedavati G.; Islam, Nashreen S.; New Journal of Chemistry 42 (2018) 5142–; doi:10.1039/C7NJ04433J

data_7057013
_publ_section_title
;
 Vanadium-based polyoxometalate complex as a new and efficient catalyst
 for phenol hydroxylation under mild conditions
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5142
_journal_paper_doi               10.1039/C7NJ04433J
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'O28 V10, 22(H2O),6(Na),2(H2O)'
_chemical_formula_sum            'H48 Na6 O52 V10'
_chemical_formula_weight         1527.72
_chemical_name_common            Polyoxoometallate
_chemical_name_systematic        'Na6(H2O)22(V10O28).2H2O '
_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
;
2017-10-25 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                108.722(3)
_cell_angle_beta                 103.837(3)
_cell_angle_gamma                111.593(3)
_cell_formula_units_Z            1
_cell_length_a                   10.5790(6)
_cell_length_b                   11.3818(6)
_cell_length_c                   11.6474(7)
_cell_measurement_reflns_used    4744
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.68
_cell_measurement_theta_min      2.27
_cell_volume                     1128.81(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL PLATON'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1708
_diffrn_reflns_av_sigmaI/netI    0.2218
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18431
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    2.163
_exptl_absorpt_correction_T_max  0.7374
_exptl_absorpt_correction_T_min  0.5826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         3979
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0203P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                2396
_reflns_number_total             3979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj04433j2.cif
_cod_data_source_block           Vanadiumcomplex
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057013.cif.
;
_cod_original_cell_volume        1128.81(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7057013