1,2,4,5-Tetrazine: an unprecedented μ4-coordination that enhances ability for anion⋯π interactions
Gural'skiy, Il'ya A.; Escudero, Daniel; Frontera, Antonio; Solntsev, Pavlo V.; Rusanov, Eduard B.; Chernega, Alexander N.; Krautscheid, Harald; Domasevitch, Konstantin V.; Dalton Transactions  (2009) 2856–2864; doi:10.1039/b818125j

data_7000956
_publ_section_title
;
 1,2,4,5-Tetrazine: an unprecedented \m4-coordination that enhances
 ability for anion&#x22EF;\p interactions
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2856
_journal_page_last               2864
_journal_paper_doi               10.1039/b818125j
_journal_year                    2009
_chemical_formula_moiety         '(C4 H6 N4), 2Ag, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C4 H10 Ag2 Cl2 N4 O10'
_chemical_formula_weight         560.80
_chemical_name_common
;
Silver(i) Perchlorate 2:1 complex with 3,6-dimethyl-1,2,4,5-
tetrazine, Dihydrate
;
_chemical_name_systematic
;
Silver(I) Perchlorate 2:1 complex with 3,6-dimethyl-1,2,4,5-tetrazine,
Dihydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.302(11)
_cell_angle_beta                 65.663(10)
_cell_angle_gamma                66.151(11)
_cell_formula_units_Z            1
_cell_length_a                   6.7481(8)
_cell_length_b                   7.9981(9)
_cell_length_c                   8.1382(10)
_cell_measurement_reflns_used    3180
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      4.68
_cell_volume                     349.00(8)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.700.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Stoe Imaging plate diffraction system'
_diffrn_measurement_method       '\f oscillation 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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3380
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         4.68
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.247
_exptl_absorpt_correction_T_max  0.7165
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED and X-SHAPE, Stoe&Cie GmbH'
_exptl_crystal_colour            red-violet
_exptl_crystal_density_diffrn    2.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             270
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.209
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0478P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                1414
_reflns_number_total             1662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818125j.txt
_cod_data_source_block           (4)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7000956