Selective recognition and binding of arsenate over phosphate
Egdal, Rune Kirk; Raber, Georg; Bond, Andrew D.; Hussain, Munawar; Espino, Maria P. B.; Francesconi, Kevin A.; McKenzie, Christine J.; Dalton Transactions  (2009) 9718–9721; doi:10.1039/b918143c

data_7002818
_publ_section_title
;
 Selective recognition and binding of arsenate over phosphate
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              9718
_journal_page_last               9721
_journal_paper_doi               10.1039/b918143c
_journal_year                    2009
_chemical_formula_moiety
;
C36 H40 N6 O7 P V2 +, C36 H41 N6 O7 P V2 2+, 3(Cl O4 -)
;
_chemical_formula_sum            'C72 H81 Cl3 N12 O26 P2 V4'
_chemical_formula_weight         1902.54
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                71.600(2)
_cell_angle_beta                 77.945(1)
_cell_angle_gamma                87.094(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3735(4)
_cell_length_b                   21.3057(10)
_cell_length_c                   21.9212(10)
_cell_measurement_reflns_used    4171
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20.70
_cell_measurement_theta_min      2.35
_cell_volume                     4495.2(3)
_computing_cell_refinement       'SAINT v.7.06a (Bruker, 2003)'
_computing_data_collection       'APEX2 v.1.0-22 (Bruker Nonius, 2004)'
_computing_data_reduction        'SAINT v.7.06a'
_computing_molecular_graphics    'SHELXTL v.6.10'
_computing_publication_material  'SHELXTL v.6.10'
_computing_structure_refinement  'SHELXTL v.6.10'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice \w and \f 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  0.0909
_diffrn_reflns_av_sigmaI/netI    0.1481
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            57173
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Sheldrick, 2003)
Ratio of minimum to maximum apparent transmission: 0.836511
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
Total electron count corrected for: 228.9.
The solvent could comprise either water or methanol.
;
_refine_diff_density_max         1.687
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         15467
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1041P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.1958
_reflns_number_gt                7840
_reflns_number_total             15467
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b918143c.txt
_cod_data_source_block           2
_cod_database_code               7002818