Anion Dependence of Ag(I) reactions with 3,6-bis(2-pyridyl)-1,2,4,5-tetrazine (bptz): Isolation of the molecular propeller compound [Ag2(bptz)3][AsF6]2.
Kim Dunbar; John Bacsa; Brandi L. Schottel; Chemical Communications  (2005) –; doi:10.1039/b410811f

data_7101103
_publ_section_title
;
Anion Dependence of Ag(I) reactions with
3,6-bis(2-pyridyl)-1,2,4,5-tetrazine (bptz):  Isolation of the molecular
propeller compound [Ag2(bptz)3][AsF6]2.
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b410811f
_journal_year                    2005
_chemical_formula_moiety         'C36 H24 Ag2 N18, 2(As F6), 2(C2 H3 N)'
_chemical_formula_sum            'C40 H30 Ag2 As2 F12 N20'
_chemical_formula_weight         1384.42
_chemical_name_common
;
tris(3,6-bis(2-pyridinyl-N3,N6)(1,2,4,5-tetrazine-
N1,N2))disilver(i) bis(hexafluoroarsenate) acetonitrile solvate
;
_chemical_name_systematic
;
tris(3,6-bis(2-pyridinyl-N3,N6)(1,2,4,5-tetrazine-N1,N2))disilver(I)
bis(hexafluoroarsenate) acetonitrile solvate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.353(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.879(7)
_cell_length_b                   25.283(7)
_cell_length_c                   8.125(2)
_cell_measurement_reflns_used    3213
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.495
_cell_measurement_theta_min      2.399
_cell_volume                     4700(2)
_computing_cell_refinement       'SAINT V6.34 (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT V6.34 (Bruker, 2001)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w 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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            29879
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    2.336
_exptl_absorpt_correction_T_max  0.6652
_exptl_absorpt_correction_T_min  0.4705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03 (Bruker, 2003)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         10007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0318P)^2^+8.3029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                8370
_reflns_number_total             10007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b410811f.txt
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7101103