Robust and electron deficient oxidovanadium(iv) porphyrin catalysts for selective epoxidation and oxidative bromination reactions in aqueous media
Dar, Tawseef Ahmad; Uprety, Bhawna; Sankar, Muniappan; Maurya, Mannar R.; Green Chemistry 21 (2019) 1757–; doi:10.1039/C8GC03909G

data_7232432
_publ_section_title
;
 Robust and electron deficient oxidovanadium(iv) porphyrin catalysts for
 selective epoxidation and oxidative bromination reactions in aqueous
 media
;
_journal_issue                   7
_journal_name_full               'Green Chemistry'
_journal_page_first              1757
_journal_paper_doi               10.1039/C8GC03909G
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C27.5 H22 N3 O5 V0.5'
_chemical_formula_weight         499.95
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-08-14 deposited with the CCDC.    2019-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   13.829(5)
_cell_length_b                   14.439(5)
_cell_length_c                   26.153(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.362
_cell_measurement_theta_min      2.1
_cell_volume                     5222(3)
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SAINT'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi 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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            57295
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.444
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_type   multi-scane
_exptl_absorpt_process_details   '(SADABS; Brucker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square shaped'
_exptl_crystal_F_000             2076
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane, Acetonitrile and Methanol'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.504
_refine_diff_density_min         -2.157
_refine_diff_density_rms         0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.181
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         6490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.181
_refine_ls_R_factor_all          0.2466
_refine_ls_R_factor_gt           0.1927
_refine_ls_shift/su_max          1.776
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5193
_refine_ls_wR_factor_ref         0.5556
_reflns_number_gt                3816
_reflns_number_total             6490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8gc03909g2.cif
_cod_data_source_block           ups2724ms_tw_vttp_br_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 7232431--7232432.cif.
;
_cod_original_sg_symbol_H-M      pccn
_cod_original_formula_sum        'C27.50 H22 N3 O5 V0.50'
_cod_database_code               7232432