Benzimidazolines Convert Sulfur Dioxide to Bisulfate at Room Temperature and Atmospheric Pressure Utilizing Aerial Oxygen
Mehrotra, Sonam; Raje, Sakthi; Jain, Anant Kumar; Angamuthu, Raja; ACS Sustainable Chemistry & Engineering 5 (2017) 6322–; doi:10.1021/acssuschemeng.7b01495

data_4517013
_publ_section_title
;
 Benzimidazolines Convert Sulfur Dioxide to Bisulfate at Room Temperature
 and Atmospheric Pressure Utilizing Aerial Oxygen
;
_journal_issue                   7
_journal_name_full               'ACS Sustainable Chemistry &amp; Engineering'
_journal_page_first              6322
_journal_paper_doi               10.1021/acssuschemeng.7b01495
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C20 H20 N5 O5 S'
_chemical_formula_weight         442.47
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.0149(19)
_cell_angle_beta                 71.014(2)
_cell_angle_gamma                70.772(2)
_cell_formula_units_Z            4
_cell_length_a                   10.8743(8)
_cell_length_b                   12.9713(9)
_cell_length_c                   13.3718(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1564.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20542
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.265
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0439
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                4853
_reflns_number_total             6143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sc7b01495_si_002.cif
_cod_data_source_block           6nova_0m
_cod_original_cell_volume        1564.1(2)
_cod_database_code               4517013