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_7232431
_publ_section_title
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 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_moiety         'C52 H28 Br16 N4 O9 V'
_chemical_formula_sum            'C52 H28 Br16 N4 O9 V'
_chemical_formula_weight         2182.28
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.733(9)
_cell_length_b                   26.304(12)
_cell_length_c                   28.112(13)
_cell_measurement_reflns_used    5640
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.362
_cell_measurement_theta_min      2.1
_cell_volume                     15331(12)
_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      223(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_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  0.2375
_diffrn_reflns_av_sigmaI/netI    0.2725
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19632
_diffrn_reflns_theta_full        19.01
_diffrn_reflns_theta_max         19.010
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    8.515
_exptl_absorpt_correction_T_max  0.444
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Brucker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square shaped'
_exptl_crystal_F_000             8156.0
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile and Hexane'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         5640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.2234
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1746P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.3034
_reflns_number_gt                2634
_reflns_number_total             5640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8gc03909g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
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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.
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_cod_original_sg_symbol_H-M      pcab
_cod_database_code               7232431