#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:21:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179687 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/09/7000954.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7000954
loop_
_publ_author_name
'Gural'skiy, Il'ya A.'
'Escudero, Daniel'
'Frontera, Antonio'
'Solntsev, Pavlo V.'
'Rusanov, Eduard B.'
'Chernega, Alexander N.'
'Krautscheid, Harald'
'Domasevitch, Konstantin V.'
_publ_section_title
;
 1,2,4,5-Tetrazine: an unprecedented μ4-coordination that enhances
 ability for anion⋯π 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         '(C2 H2 N4), Ag, (Cl O4)'
_chemical_formula_sum            'C2 H2 Ag Cl N4 O4'
_chemical_formula_weight         289.40
_chemical_name_common
'Silver(i) Perchlorate complex with 1,2,4,5-tetrazine'
_chemical_name_systematic
;
Silver(I) Perchlorate complex with 1,2,4,5-tetrazine
;
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4650(7)
_cell_length_b                   10.4250(11)
_cell_length_c                   7.7750(6)
_cell_measurement_reflns_used    1878
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      4.29
_cell_volume                     686.13(11)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe Imaging plate diffraction system'
_diffrn_measurement_method       'φ 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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1878
_diffrn_reflns_theta_full        28.13
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         4.29
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.306
_exptl_absorpt_correction_T_max  0.7779
_exptl_absorpt_correction_T_min  0.6924
_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    2.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         473
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0326
_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/[σ²(Fo²)+(0.0612P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                368
_reflns_number_total             473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818125j.txt
_cod_data_source_block           (2)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               7000954
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.2500 0.7500 0.2500 0.0472(3) Uani 1 4 d S . .
N1 N 0.0787(5) 0.5851(3) 0.1021(6) 0.0501(9) Uani 1 1 d . . .
C2 C 0.1506(8) 0.5000 0.0000 0.0537(17) Uani 1 2 d S . .
H2 H 0.2617 0.5000 0.0000 0.064 Uiso 1 2 calc SR B .
Cl1 Cl 0.0000 0.7500 0.6145(3) 0.0429(5) Uani 1 4 d SD . .
O1 O -0.1602(14) 0.713(2) 0.636(5) 0.092(13) Uiso 0.13 1 d PD A -1
O2 O 0.100(3) 0.6458(17) 0.641(4) 0.100(13) Uiso 0.13 1 d PD B -1
O3 O 0.020(5) 0.801(2) 0.4472(15) 0.090(11) Uiso 0.13 1 d PD C -1
O4 O 0.033(3) 0.8494(15) 0.734(2) 0.051(7) Uiso 0.13 1 d PD D -1
O1A O 0.014(4) 0.7121(16) 0.7871(14) 0.057(7) Uiso 0.13 1 d PD B -2
O2A O -0.1563(13) 0.7235(19) 0.554(3) 0.045(7) Uiso 0.13 1 d PD . -2
O3A O 0.024(3) 0.8845(9) 0.602(3) 0.067(7) Uiso 0.13 1 d PD E -2
O4A O 0.109(2) 0.685(2) 0.511(3) 0.102(13) Uiso 0.13 1 d PD B -2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0467(5) 0.0446(4) 0.0503(4) 0.000 -0.0085(3) 0.000
N1 0.044(2) 0.0407(17) 0.066(3) -0.0092(14) -0.0029(19) 0.0008(14)
C2 0.047(5) 0.042(3) 0.072(5) -0.015(3) 0.000 0.000
Cl1 0.0483(13) 0.0464(9) 0.0341(10) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4A Ag1 N1 84.8(5) . . ?
O2A Ag1 N1 108.8(4) 2_565 . ?
O2A Ag1 N1 80.1(4) 14 11_575 ?
O2A Ag1 N1 71.2(4) 8_565 11_575 ?
N1 Ag1 O3 88.7(7) 13_565 13_565 ?
N1 Ag1 O3 91.3(6) . 13_565 ?
N1 Ag1 O3 72.0(5) 7_545 13_565 ?
N1 Ag1 O3 108.0(5) 11_575 13_565 ?
N1 Ag1 N1 94.22(17) 13_565 11_575 ?
N1 Ag1 N1 85.78(17) . 11_575 ?
N1 Ag1 N1 180.0 7_545 11_575 ?
N1 N1 C2 117.1(3) 12 . ?
N1 N1 Ag1 125.03(9) 12 . ?
C2 N1 Ag1 117.4(4) . . ?
N1 C2 N1 125.8(7) 4_565 . ?
N1 C2 H2 117.1 4_565 . ?
N1 C2 H2 117.1 . . ?
Cl1 O3 Ag1 125(2) . . ?
Cl1 O2A Ag1 125.4(13) . 2_565 ?
Cl1 O4A Ag1 131.8(17) . . ?
O1 Cl1 O2 110.5(9) . . ?
O1 Cl1 O3 108.8(9) . . ?
O1 Cl1 O4 108.2(8) . . ?
O2 Cl1 O3 111.0(9) . . ?
O2 Cl1 O4 110.7(8) . . ?
O3 Cl1 O4 107.7(8) . . ?
O1A Cl1 O2A 109.5(8) . . ?
O1A Cl1 O3A 109.5(8) . . ?
O1A Cl1 O4A 111.2(8) . . ?
O2A Cl1 O3A 107.4(8) . . ?
O2A Cl1 O4A 109.2(8) . . ?
O3A Cl1 O4A 110.1(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O4A 2.45(2) 11_575 ?
Ag1 O4A 2.45(2) . ?
Ag1 O4A 2.45(2) 7_545 ?
Ag1 O4A 2.45(2) 13_565 ?
Ag1 O2A 2.51(2) 2_565 ?
Ag1 O2A 2.51(2) 12 ?
Ag1 O2A 2.51(2) 14 ?
Ag1 O2A 2.51(2) 8_565 ?
Ag1 N1 2.526(4) 13_565 ?
Ag1 N1 2.526(4) . ?
Ag1 N1 2.526(4) 7_545 ?
Ag1 N1 2.526(4) 11_575 ?
Ag1 O3 2.54(3) 11_575 ?
Ag1 O3 2.54(3) 7_545 ?
Ag1 O3 2.54(3) 13_565 ?
Ag1 O3 2.54(3) . ?
N1 N1 1.333(8) 12 ?
N1 C2 1.337(5) . ?
C2 N1 1.337(5) 4_565 ?
C2 H2 0.9400 . ?
O1 Cl1 1.420(9) . ?
O2 Cl1 1.392(9) . ?
O3 Cl1 1.416(9) . ?
O4 Cl1 1.421(9) . ?
O1A Cl1 1.404(8) . ?
O2A Cl1 1.430(9) . ?
O2A Ag1 2.51(2) 2_565 ?
O3A Cl1 1.420(8) . ?
O4A Cl1 1.398(9) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4A Ag1 N1 N1 34.0(6) 11_575 . . 12 ?
O4A Ag1 N1 N1 57.7(5) . . . 12 ?
O4A Ag1 N1 N1 -146.0(6) 7_545 . . 12 ?
O4A Ag1 N1 N1 -122.3(5) 13_565 . . 12 ?
O2A Ag1 N1 N1 49.7(5) 2_565 . . 12 ?
O2A Ag1 N1 N1 59.0(4) 12 . . 12 ?
O2A Ag1 N1 N1 -130.3(5) 14 . . 12 ?
O2A Ag1 N1 N1 -121.0(4) 8_565 . . 12 ?
N1 Ag1 N1 N1 130.64(16) 7_545 . . 12 ?
N1 Ag1 N1 N1 -49.36(16) 11_575 . . 12 ?
O4A Ag1 N1 C2 -154.1(6) 11_575 . . . ?
O4A Ag1 N1 C2 -130.4(6) . . . . ?
O4A Ag1 N1 C2 25.9(6) 7_545 . . . ?
O4A Ag1 N1 C2 49.6(6) 13_565 . . . ?
O2A Ag1 N1 C2 -138.4(5) 2_565 . . . ?
O2A Ag1 N1 C2 -129.0(5) 12 . . . ?
O2A Ag1 N1 C2 41.6(5) 14 . . . ?
O2A Ag1 N1 C2 51.0(5) 8_565 . . . ?
O3 Ag1 N1 N1 40.6(7) 11_575 . . 12 ?
O3 Ag1 N1 N1 -139.4(7) 7_545 . . 12 ?
O3 Ag1 N1 N1 -157.3(5) 13_565 . . 12 ?
O3 Ag1 N1 N1 22.7(5) . . . 12 ?
N1 Ag1 N1 C2 -57.4(2) 7_545 . . . ?
N1 Ag1 N1 C2 122.6(2) 11_575 . . . ?
N1 N1 C2 N1 0.0 12 . . 4_565 ?
Ag1 N1 C2 N1 -172.6(3) . . . 4_565 ?
N1 Ag1 O3 Cl1 -82.6(18) 13_565 . . . ?
N1 Ag1 O3 Cl1 97.4(18) . . . . ?
N1 Ag1 O3 Cl1 3(2) 7_545 . . . ?
N1 Ag1 O3 Cl1 -177(2) 11_575 . . . ?
N1 Ag1 O4A Cl1 68.5(19) 13_565 . . . ?
N1 Ag1 O4A Cl1 -111.5(19) . . . . ?
N1 Ag1 O4A Cl1 153(2) 7_545 . . . ?
N1 Ag1 O4A Cl1 -27(2) 11_575 . . . ?
Ag1 O4A Cl1 O1A -148(2) . . . . ?
