A luminescent-water soluble inorganic co-crystal for a selective pico-molar range arsenic(III) sensor in water medium
Biswajit Dey; Rajat Saha; Priyanka Mukherjee; Chem.Commun. 49 (2013) 7064–; doi:10.1039/c3cc43574a

data_7109569
_publ_section_title
;
 A luminescent-water soluble inorganic co-crystal for a selective
 pico-molar range arsenic(III) sensor in water medium
;
_journal_name_full               Chem.Commun.
_journal_page_first              7064
_journal_paper_doi               10.1039/c3cc43574a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C34H36Cu2N4O8,2(C17H20CuN2O5), 6(H2 O)'
_chemical_formula_sum            'C68 H88 Cu4 N8 O24'
_chemical_formula_weight         1655.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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                75.3680(10)
_cell_angle_beta                 76.0860(10)
_cell_angle_gamma                70.7130(10)
_cell_formula_units_Z            1
_cell_length_a                   10.4804(4)
_cell_length_b                   13.7007(5)
_cell_length_c                   14.5785(5)
_cell_measurement_reflns_used    7040
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.88
_cell_measurement_theta_min      1.47
_cell_volume                     1883.27(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.648
_diffrn_measured_fraction_theta_max 0.648
_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    0.0776
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17452
_diffrn_reflns_theta_full        29.88
_diffrn_reflns_theta_max         29.88
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs(Sheldrick, 1996)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7040
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0994P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                4050
_reflns_number_total             7040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43574a.txt
_cod_data_source_block           sad
_cod_database_code               7109569