[1,2,3]Triazolo[1,5-a]pyridine derivatives as molecular chemosensors for zinc(ii), nitrite and cyanide anions
Ballesteros-Garrido, Rafael; Abarca, Belén; Ballesteros, Rafael; Ramírez de Arellano, Carmen; Leroux, Frédéric R.; Colobert, Françoise; García-España, Enrique; New Journal of Chemistry 33 (2009) 2102–; doi:10.1039/b906992e

data_7051720
_publ_section_title
;
 [1,2,3]Triazolo[1,5-a]pyridine derivatives as molecular chemosensors
 for zinc(ii), nitrite and cyanide anions
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2102
_journal_paper_doi               10.1039/b906992e
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         '(C34H22N14Zn), 0.5(C2H3N), 2(ClO4)'
_chemical_formula_sum            'C35 H23.5 Cl2 N14.5 O8 Zn'
_chemical_formula_weight         911.45
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.045(2)
_cell_length_b                   26.990(5)
_cell_length_c                   11.652(2)
_cell_measurement_reflns_used    248532
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.998
_cell_volume                     3690.8(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'SHELXTL v6.14 (Bruker, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.1220
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26633
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SCALEPACK
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.405(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         14522
_refine_ls_number_restraints     585
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0554P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                8378
_reflns_number_total             14522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906992e.txt
_cod_data_source_block           rbtptzn_comp_7
_cod_original_cell_volume        3690.7(13)
_cod_original_sg_symbol_H-M      Pc
_cod_original_formula_sum        'C35 H23.50 Cl2 N14.50 O8 Zn'
_cod_database_code               7051720