#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:09:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180492 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/61/7216119.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_7216119
loop_
_publ_author_name
'Pocic, David'
'Planeix, Jean-Marc'
'Kyritsakas, Nathalie'
'Jouaiti, Abdelaziz'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: on the role of counter-ions in the dimensionality of
 silver coordination networks
;
_journal_issue                   104
_journal_name_full               CrystEngComm
_journal_page_first              624
_journal_paper_doi               10.1039/b513138n
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C8 H10 Ag N2, B F4'
_chemical_formula_sum            'C8 H10 Ag B F4 N2'
_chemical_formula_weight         328.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c 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            8
_cell_length_a                   11.830(2)
_cell_length_b                   10.034(2)
_cell_length_c                   17.741(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2105.9(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41497
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    1.941
_exptl_absorpt_correction_T_max  0.8447
_exptl_absorpt_correction_T_min  0.8005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0374P)²+1.3814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                2636
_reflns_number_total             3082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513138n.txt
_cod_data_source_block           e372a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'multi_scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7216119
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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 0.075461(12) 0.135314(14) 0.636462(8) 0.02484(6) Uani 1 1 d . . 1
N1 N 0.17180(13) 0.16022(16) 0.73868(9) 0.0242(3) Uani 1 1 d . . 1
C1 C 0.13158(16) 0.11226(18) 0.80378(11) 0.0249(4) Uani 1 1 d . . 1
H1 H 0.0608 0.0675 0.8034 0.030 Uiso 1 1 calc R . 1
C2 C 0.18853(17) 0.12490(18) 0.87159(10) 0.0234(4) Uani 1 1 d . . 1
H2 H 0.1571 0.0892 0.9165 0.028 Uiso 1 1 calc R . 1
C3 C 0.29213(15) 0.19040(17) 0.87332(9) 0.0200(3) Uani 1 1 d . . 1
C4 C 0.33261(15) 0.24232(19) 0.80574(11) 0.0257(4) Uani 1 1 d . . 1
H4 H 0.4021 0.2898 0.8047 0.031 Uiso 1 1 calc R . 1
C5 C 0.27160(16) 0.22458(19) 0.74028(10) 0.0273(4) Uani 1 1 d . . 1
H5 H 0.3012 0.2592 0.6945 0.033 Uiso 1 1 calc R . 1
C6 C 0.35621(15) 0.20634(17) 0.94629(10) 0.0227(3) Uani 1 1 d . . 1
H6A H 0.3883 0.2974 0.9486 0.027 Uiso 1 1 calc R . 1
H6B H 0.3030 0.1963 0.9890 0.027 Uiso 1 1 calc R . 1
C7 C 0.00278(15) 0.13082(16) 0.47033(9) 0.0188(3) Uani 1 1 d . . 1
H7A H 0.0345 0.2221 0.4689 0.023 Uiso 1 1 calc R . 1
H7B H -0.0558 0.1241 0.4306 0.023 Uiso 1 1 calc R . 1
N2 N -0.05002(12) 0.10680(14) 0.54539(8) 0.0178(3) Uani 1 1 d . . 1
C8 C -0.09589(14) -0.03099(16) 0.54556(9) 0.0189(3) Uani 1 1 d . . 1
H8A H -0.1555 -0.0390 0.5067 0.023 Uiso 1 1 calc R . 1
H8B H -0.1303 -0.0504 0.5952 0.023 Uiso 1 1 calc R . 1
B1 B 0.1369(2) 0.4686(2) 0.60807(15) 0.0321(5) Uani 1 1 d . A 1
F1 F 0.09808(15) 0.44545(17) 0.68047(10) 0.0614(5) Uani 1 1 d . A 1
F2 F 0.25483(17) 0.4522(3) 0.61323(12) 0.0491(7) Uani 0.716(5) 1 d P A 1
F3 F 0.0976(3) 0.3790(3) 0.55893(18) 0.0661(10) Uani 0.716(5) 1 d P A 1
F4 F 0.1133(4) 0.5972(2) 0.59166(15) 0.0598(9) Uani 0.716(5) 1 d P A 1
F2A F 0.1941(9) 0.3592(7) 0.5805(4) 0.085(4) Uani 0.284(5) 1 d P A 1
F3A F 0.0317(7) 0.4634(13) 0.5683(6) 0.120(4) Uani 0.284(5) 1 d P A 1
F4A F 0.1890(7) 0.5783(6) 0.5829(3) 0.0514(19) Uani 0.284(5) 1 d P A 1
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
N1 Ag1 N2 169.62(6) . .
C1 N1 C5 117.78(16) . .
C1 N1 Ag1 119.73(12) . .
C5 N1 Ag1 122.48(12) . .
N1 C1 C2 122.93(17) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 119.42(17) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C2 C3 C4 117.45(16) . .
C2 C3 C6 120.78(16) . .
C4 C3 C6 121.76(16) . .
C5 C4 C3 119.79(16) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 122.61(17) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
N2 C6 C3 112.66(14) 6_657 .
N2 C6 H6A 109.1 6_657 .
C3 C6 H6A 109.1 . .
N2 C6 H6B 109.1 6_657 .
C3 C6 H6B 109.1 . .
H6A C6 H6B 107.8 . .
N2 C7 C8 111.34(13) . 5_556
N2 C7 H7A 109.4 . .
C8 C7 H7A 109.4 5_556 .
N2 C7 H7B 109.4 . .
C8 C7 H7B 109.4 5_556 .
H7A C7 H7B 108.0 . .
C8 N2 C7 107.78(13) . .
C8 N2 C6 110.46(13) . 6_557
C7 N2 C6 106.87(13) . 6_557
C8 N2 Ag1 111.34(10) . .
C7 N2 Ag1 110.51(10) . .
C6 N2 Ag1 109.76(10) 6_557 .
N2 C8 C7 110.46(13) . 5_556
N2 C8 H8A 109.6 . .
C7 C8 H8A 109.6 5_556 .
N2 C8 H8B 109.6 . .
C7 C8 H8B 109.6 5_556 .
H8A C8 H8B 108.1 . .
F3 B1 F4 115.5(3) . .
F3 B1 F1 112.2(2) . .
F4 B1 F1 107.0(2) . .
F3 B1 F2 108.0(2) . .
F4 B1 F2 109.3(3) . .
F1 B1 F2 104.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.1563(15) .
Ag1 N2 2.2127(15) .
N1 C1 1.339(2) .
N1 C5 1.346(2) .
C1 C2 1.385(3) .
C1 H1 0.9500 .
C2 C3 1.391(3) .
C2 H2 0.9500 .
C3 C4 1.392(2) .
C3 C6 1.509(2) .
C4 C5 1.379(3) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 N2 1.500(2) 6_657
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N2 1.490(2) .
C7 C8 1.515(2) 5_556
C7 H7A 0.9900 .
C7 H7B 0.9900 .
N2 C8 1.485(2) .
N2 C6 1.500(2) 6_557
C8 C7 1.515(2) 5_556
C8 H8A 0.9900 .
C8 H8B 0.9900 .
B1 F3 1.336(3) .
B1 F4 1.352(3) .
B1 F1 1.384(3) .
B1 F2 1.408(3) .
