Binding and removal of sulfate, phosphate, arsenate, tetrachloromercurate, and chromate in aqueous solution by means of an activated carbon functionalized with a pyrimidine-based anion receptor (HL). Crystal structures of [H3L(HgCl4)]·H2O and [H3L(HgBr4)]·H2O showing anion-π interactions.
Arranz, Paloma; Bianchi, Antonio; Cuesta, Rafael; Giorgi, Claudia; Godino, M. Luz; Gutiérrez, M D; López, Rafael; Santiago, Antonio; Inorganic chemistry 49 (2010) 9321–9332; doi:10.1021/ic100929f

data_4338502
_publ_section_title
;
 Binding and removal of sulfate, phosphate, arsenate,
 tetrachloromercurate, and chromate in aqueous solution by means of an
 activated carbon functionalized with a pyrimidine-based anion receptor
 (HL). Crystal structures of [H3L(HgCl4)]&#x00B7;H2O and
 [H3L(HgBr4)]&#x00B7;H2O showing anion-\p interactions.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9321
_journal_page_last               9332
_journal_paper_doi               10.1021/ic100929f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C11 H26 Br4 Hg N8 O3'
_chemical_formula_weight         838.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_cell_angle_alpha                85.987(2)
_cell_angle_beta                 81.764(2)
_cell_angle_gamma                82.079(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9806(8)
_cell_length_b                   8.9571(9)
_cell_length_c                   17.1458(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1199.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14130
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    13.101
_exptl_crystal_density_diffrn    2.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_refine_diff_density_max         1.556
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.2416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                4487
_reflns_number_total             5447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CCDC768481.cif
_cod_data_source_block           HgBr4tren
_cod_database_code               4338502