#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:37:48 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233120 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/55/7235542.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_7235542
loop_
_publ_author_name
'Puttreddy, Rakesh'
'Cottam, Justine R. A.'
'Steel, Peter J.'
_publ_section_title
;
 Anion dependent silver(i) complexes of pyrazine mono-N-oxide
;
_journal_issue                   43
_journal_name_full               'RSC Adv.'
_journal_page_first              22449
_journal_paper_doi               10.1039/C4RA01336K
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         '2(C4 H4 Ag0.5 N2 O), B F4'
_chemical_formula_sum            'C8 H8 Ag B F4 N4 O2'
_chemical_formula_weight         386.86
_chemical_name_common            3
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-12-23
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.643(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.88685(15)
_cell_length_b                   15.4949(3)
_cell_length_c                   15.4356(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1158.42(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18970
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.66
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  0.7997
_exptl_absorpt_correction_T_min  0.7147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.020
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0457
_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)+(0.0000P)²+12.4440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                2580
_reflns_number_total             2663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra01336k1.cif
_cod_data_source_block           3rpu203
_cod_database_code               7235542
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_posn
_atom_site_refinement_flags_adp
Ag1 Ag 0.0000 0.0000 0.5000 0.02478(17) Uani 1 2 d S T
Ag2 Ag -0.5000 0.5000 0.5000 0.02226(16) Uani 1 2 d S T
O1 O -0.0325(8) 0.4009(2) 0.4788(2) 0.0177(8) Uani 1 1 d . .
O2 O -0.9466(8) 0.4887(3) 0.1031(2) 0.0202(8) Uani 1 1 d . .
N1 N -0.0243(9) 0.3174(3) 0.4844(3) 0.0119(8) Uani 1 1 d . .
N2 N -0.0068(10) 0.1389(3) 0.4960(3) 0.0160(8) Uani 1 1 d . .
N3 N -0.8444(9) 0.4935(3) 0.1848(3) 0.0138(8) Uani 1 1 d . .
N4 N -0.6309(9) 0.5017(3) 0.3605(3) 0.0153(8) Uani 1 1 d . .
F1 F 0.2604(7) 0.2401(3) 0.3200(2) 0.0298(8) Uani 1 1 d . .
F2 F -0.0885(7) 0.3198(2) 0.2480(2) 0.0236(7) Uani 1 1 d . .
F3 F 0.2133(7) 0.2516(2) 0.1707(2) 0.0220(7) Uani 1 1 d . .
F4 F -0.0905(7) 0.1726(2) 0.2371(2) 0.0234(7) Uani 1 1 d . .
B1 B 0.0738(11) 0.2465(4) 0.2443(4) 0.0131(10) Uani 1 1 d . .
C1 C 0.1867(10) 0.2773(3) 0.5340(3) 0.0142(9) Uani 1 1 d . .
H1 H 0.3304 0.3103 0.5658 0.017 Uiso 1 1 calc R .
C2 C 0.1933(11) 0.1883(3) 0.5386(3) 0.0155(10) Uani 1 1 d . .
H2 H 0.3447 0.1612 0.5730 0.019 Uiso 1 1 calc R .
C3 C -0.2163(11) 0.1802(3) 0.4486(3) 0.0167(10) Uani 1 1 d . .
H3 H -0.3627 0.1468 0.4188 0.020 Uiso 1 1 calc R .
C4 C -0.2297(10) 0.2685(3) 0.4409(3) 0.0142(9) Uani 1 1 d . .
H4 H -0.3805 0.2952 0.4057 0.017 Uiso 1 1 calc R .
C5 C -0.5135(10) 0.4533(3) 0.3037(3) 0.0147(10) Uani 1 1 d . .
H5 H -0.3514 0.4218 0.3245 0.018 Uiso 1 1 calc R .
C6 C -0.6171(10) 0.4472(3) 0.2164(3) 0.0145(9) Uani 1 1 d . .
H6 H -0.5302 0.4109 0.1787 0.017 Uiso 1 1 calc R .
C7 C -0.9639(10) 0.5439(3) 0.2409(3) 0.0151(10) Uani 1 1 d . .
H7 H -1.1221 0.5774 0.2203 0.018 Uiso 1 1 calc R .
C8 C -0.8557(11) 0.5464(3) 0.3273(3) 0.0172(10) Uani 1 1 d . .
H8 H -0.9443 0.5815 0.3658 0.021 Uiso 1 1 calc R .
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
N2 Ag1 N2 180.0 . 3_556
N4 Ag2 N4 179.999(1) 3_466 .
O1 N1 C1 120.8(4) . .
O1 N1 C4 120.5(4) . .
C1 N1 C4 118.7(4) . .
C2 N2 Ag1 123.3(4) . .
C3 N2 Ag1 120.1(4) . .
C3 N2 C2 116.6(4) . .
O2 N3 C6 120.7(4) . .
O2 N3 C7 120.8(4) . .
C7 N3 C6 118.5(4) . .
C5 N4 Ag2 123.3(3) . .
C5 N4 C8 116.1(4) . .
C8 N4 Ag2 120.3(3) . .
F1 B1 F2 109.8(4) . .
F1 B1 F3 110.5(4) . .
F1 B1 F4 108.4(4) . .
F2 B1 F3 109.2(4) . .
F2 B1 F4 110.4(4) . .
F4 B1 F3 108.6(4) . .
N1 C1 H1 120.0 . .
N1 C1 C2 120.0(5) . .
C2 C1 H1 120.0 . .
N2 C2 C1 122.3(5) . .
N2 C2 H2 118.8 . .
C1 C2 H2 118.8 . .
N2 C3 H3 118.4 . .
N2 C3 C4 123.2(5) . .
C4 C3 H3 118.4 . .
N1 C4 C3 119.2(5) . .
N1 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
N4 C5 H5 118.5 . .
N4 C5 C6 123.0(5) . .
C6 C5 H5 118.5 . .
N3 C6 C5 119.4(5) . .
N3 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
N3 C7 H7 120.2 . .
N3 C7 C8 119.7(5) . .
C8 C7 H7 120.2 . .
N4 C8 C7 123.2(5) . .
N4 C8 H8 118.4 . .
C7 C8 H8 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.153(4) 3_556
Ag1 N2 2.153(4) .
Ag2 N4 2.164(4) .
Ag2 N4 2.164(4) 3_466
O1 N1 1.296(5) .
O2 N3 1.295(5) .
N1 C1 1.351(6) .
N1 C4 1.361(6) .
N2 C2 1.343(7) .
N2 C3 1.340(7) .
N3 C6 1.358(7) .
N3 C7 1.354(6) .
N4 C5 1.340(7) .
N4 C8 1.341(7) .
F1 B1 1.387(6) .
F2 B1 1.391(6) .
F3 B1 1.403(6) .
F4 B1 1.395(6) .
C1 H1 0.9500 .
C1 C2 1.380(7) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C3 C4 1.375(7) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C5 C6 1.377(7) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C7 C8 1.369(7) .
C8 H8 0.9500 .
