Inorganic-organic hybrid sorbent for aromatic desulfurization of hydro-carbons: Regenerative adsorption based on charge-transfer complex
Armaghan, Mahsa; Amini, Mostafa M.; Khavasi, Hamid Reza; Zhang, Wen-Hua; Weng, Ng Seik; RSC Adv.  (2016) –; doi:10.1039/C6RA17453A

data_7226388
_publ_section_title
;
 Inorganic-organic hybrid sorbent for aromatic desulfurization of
 hydro-carbons: Regenerative adsorption based on charge-transfer complex
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA17453A
_journal_year                    2016
_chemical_formula_moiety         'C20 H22 Cl N O5 Si'
_chemical_formula_sum            'C20 H22 Cl N O5 Si'
_chemical_formula_weight         419.93
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-04-11 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 133.00(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.145(5)
_cell_length_b                   35.461(16)
_cell_length_c                   10.506(7)
_cell_measurement_temperature    100(2)
_cell_volume                     1947(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(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  0.1717
_diffrn_reflns_av_sigmaI/netI    0.1385
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16740
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.9971
_exptl_absorpt_correction_T_min  0.9179
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3434
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.2226
_refine_ls_R_factor_gt           0.1825
_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^)+(0.0746P)^2^+72.7646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4127
_refine_ls_wR_factor_ref         0.4339
_reflns_number_gt                2288
_reflns_number_total             3434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra17453a2.cif
_cod_data_source_block           a
_cod_original_cell_volume        1947(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7226388