#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:24:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179577 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/42/4504213.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_4504213
loop_
_publ_author_name
'Cunha-Silva, Luís'
'Ahmad, Ruksanna'
'Carr, Michael J.'
'Franken, Andreas'
'Kennedy, John D.'
'Hardie, Michaele J.'
_publ_section_title
;
 One-Dimensional Coordination Polymers with Phenyl-carbaborane
 Anions:  Ag(I)/4,4‘-Bipyridine and
 2,3-Bis-(2-pyridyl)pyrazine Complexes
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              658
_journal_paper_doi               10.1021/cg070048p
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C19 H21 Ag B11 I6 N3'
_chemical_formula_weight         1279.57
_chemical_name_systematic
; 
 [(4,4'-bipyridine)(1-phenyl-7,8,9,10,11,12-hexaiodo-closo-1-monocarbadodecaborane)silver(I)] acetonitrile clathrate

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.0146(7)
_cell_angle_beta                 96.2209(7)
_cell_angle_gamma                109.3930(9)
_cell_formula_units_Z            2
_cell_length_a                   9.5560(2)
_cell_length_b                   11.7740(2)
_cell_length_c                   16.6977(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1736.45(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
 XSeed (Barbour, 2001)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'‘Nonius KappaCCD area detector diffractometer''
_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  0.1560
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35996
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    5.932
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.001
_refine_diff_density_min         -1.923
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         8521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0543
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                6407
_reflns_number_total             8521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070048psi20070116_115359.cif
_cod_data_source_block           c:\_complex_3
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1736.37(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504213
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
I1 I 0.63739(5) 0.36594(4) 0.19759(3) 0.04234(15) Uani 1 1 d .
Ag1 Ag 0.84808(8) 0.26313(5) 0.27272(4) 0.05415(19) Uani 1 1 d .
N1 N 0.7187(7) 0.1571(5) 0.3626(4) 0.0458(14) Uani 1 1 d .
C1 C 0.9927(6) 0.8439(5) 0.2982(4) 0.0293(12) Uani 1 1 d .
B1 B 0.7800(8) 0.5555(7) 0.2386(4) 0.0332(15) Uani 1 1 d .
I2 I 1.04462(5) 0.51064(4) 0.12458(3) 0.04412(15) Uani 1 1 d .
C2 C 1.0914(7) 0.9760(6) 0.3259(4) 0.0343(14) Uani 1 1 d .
B2 B 0.9594(8) 0.6205(7) 0.2054(4) 0.0312(14) Uani 1 1 d .
I3 I 0.70280(5) 0.62001(5) 0.04359(3) 0.05123(16) Uani 1 1 d .
N3 N 0.9155(8) 0.1629(6) 0.1695(4) 0.0476(15) Uani 1 1 d .
C3 C 1.0519(8) 1.0518(7) 0.3813(5) 0.0470(18) Uani 1 1 d .
H3 H 0.9643 1.0209 0.4054 0.056 Uiso 1 1 calc R
B3 B 0.8058(8) 0.6666(7) 0.1714(5) 0.0358(16) Uani 1 1 d .
I4 I 0.46302(5) 0.63621(5) 0.23461(3) 0.05183(16) Uani 1 1 d .
C4 C 1.1436(9) 1.1762(7) 0.4017(6) 0.059(2) Uani 1 1 d .
H4 H 1.1131 1.2307 0.4364 0.070 Uiso 1 1 calc R
B4 B 0.7027(7) 0.6704(7) 0.2531(5) 0.0367(16) Uani 1 1 d .
I5 I 0.66713(5) 0.54156(4) 0.42809(3) 0.04633(15) Uani 1 1 d .
N5 N 0.5721(12) 0.0181(13) -0.1229(8) 0.108(4) Uani 1 1 d .
C5 C 1.2736(9) 1.2184(7) 0.3727(5) 0.054(2) Uani 1 1 d .
H5 H 1.3370 1.3013 0.3900 0.065 Uiso 1 1 calc R
B5 B 0.7939(7) 0.6321(7) 0.3392(4) 0.0322(15) Uani 1 1 d .
I6 I 1.05039(5) 0.48283(4) 0.36710(3) 0.04378(14) Uani 1 1 d .
C6 C 1.3158(9) 1.1443(7) 0.3189(5) 0.0499(19) Uani 1 1 d .
H6 H 1.4070 1.1760 0.2979 0.060 Uiso 1 1 calc R
B6 B 0.9510(8) 0.6027(7) 0.3091(4) 0.0318(14) Uani 1 1 d .
C7 C 1.2243(8) 1.0206(7) 0.2943(5) 0.0455(17) Uani 1 1 d .
H7 H 1.2530 0.9684 0.2567 0.055 Uiso 1 1 calc R
B7 B 0.9873(8) 0.7748(6) 0.2002(4) 0.0318(14) Uani 1 1 d .
H101 H 1.0522 0.8219 0.1544 0.038 Uiso 1 1 calc R
C8 C 0.7105(10) 0.2151(7) 0.4338(5) 0.057(2) Uani 1 1 d .
H8 H 0.7628 0.3008 0.4468 0.069 Uiso 1 1 calc R
B8 B 0.8313(8) 0.8089(7) 0.2295(5) 0.0366(16) Uani 1 1 d .
H102 H 0.7928 0.8789 0.2037 0.044 Uiso 1 1 calc R
C9 C 0.6298(10) 0.1578(7) 0.4904(5) 0.055(2) Uani 1 1 d .
H9 H 0.6316 0.2028 0.5420 0.066 Uiso 1 1 calc R
B9 B 0.8232(7) 0.7896(7) 0.3330(5) 0.0330(15) Uani 1 1 d .
H103 H 0.7789 0.8466 0.3747 0.040 Uiso 1 1 calc R
C10 C 0.6403(10) 0.0384(7) 0.3441(5) 0.054(2) Uani 1 1 d .
H10 H 0.6453 -0.0042 0.2930 0.065 Uiso 1 1 calc R
B10 B 0.9760(8) 0.7467(6) 0.3678(4) 0.0315(14) Uani 1 1 d .
H104 H 1.0328 0.7757 0.4330 0.038 Uiso 1 1 calc R
C11 C 0.5531(9) -0.0260(6) 0.3942(5) 0.052(2) Uani 1 1 d .
H11 H 0.4975 -0.1106 0.3772 0.062 Uiso 1 1 calc R
B11 B 1.0788(7) 0.7372(6) 0.2856(4) 0.0293(14) Uani 1 1 d .
H105 H 1.2034 0.7594 0.2968 0.035 Uiso 1 1 calc R
C12 C 0.5457(7) 0.0332(6) 0.4711(4) 0.0367(14) Uani 1 1 d .
C13 C 0.8390(11) 0.0144(8) 0.0489(6) 0.064(2) Uani 1 1 d .
H13 H 0.7587 -0.0432 0.0104 0.077 Uiso 1 1 calc R
C14 C 1.0532(11) 0.1800(11) 0.1588(6) 0.076(3) Uani 1 1 d .
H14 H 1.1317 0.2384 0.1978 0.092 Uiso 1 1 calc R
C15 C 1.0927(11) 0.1186(11) 0.0940(6) 0.080(3) Uani 1 1 d .
H15 H 1.1956 0.1356 0.0895 0.096 Uiso 1 1 calc R
C16 C 0.8057(11) 0.0764(9) 0.1158(7) 0.072(3) Uani 1 1 d .
H16 H 0.7041 0.0575 0.1240 0.087 Uiso 1 1 calc R
C17 C 0.9831(9) 0.0330(7) 0.0363(4) 0.0458(17) Uani 1 1 d .
C18 C 0.6081(11) 0.1096(12) -0.0849(7) 0.075(3) Uani 1 1 d .
C19 C 0.6500(18) 0.2228(12) -0.0361(7) 0.097(4) Uani 1 1 d .
H19B H 0.5973 0.2155 0.0112 0.06(2) Uiso 1 1 calc R
H19A H 0.6238 0.2798 -0.0677 0.17(7) Uiso 1 1 calc R
H19C H 0.7587 0.2534 -0.0173 0.10(4) 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'
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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_3
B1 I1 Ag1 95.6(2) .
N3 Ag1 N1 119.5(2) .
N3 Ag1 I6 121.46(18) .
N1 Ag1 I6 105.65(17) .
N3 Ag1 I1 106.19(17) .
N1 Ag1 I1 103.00(16) .
I6 Ag1 I1 97.09(2) .
C8 N1 C10 117.4(7) .
C8 N1 Ag1 120.1(5) .
C10 N1 Ag1 122.4(5) .
C2 C1 B10 118.2(5) .
C2 C1 B8 119.3(5) .
B10 C1 B8 113.0(5) .
C2 C1 B11 117.9(5) .
B10 C1 B11 62.7(4) .
B8 C1 B11 113.1(5) .
C2 C1 B7 119.0(5) .
B10 C1 B7 113.1(5) .
B8 C1 B7 61.9(4) .
B11 C1 B7 61.9(4) .
C2 C1 B9 119.2(5) .
B10 C1 B9 61.7(4) .
B8 C1 B9 62.1(4) .
B11 C1 B9 113.2(5) .
B7 C1 B9 112.7(5) .
B4 B1 B5 60.8(4) .
B4 B1 B6 107.4(5) .
B5 B1 B6 59.2(4) .
B4 B1 B3 59.9(4) .
B5 B1 B3 107.8(5) .
B6 B1 B3 106.1(5) .
B4 B1 B2 107.8(5) .
B5 B1 B2 107.5(5) .
B6 B1 B2 59.3(4) .
B3 B1 B2 59.4(4) .
B4 B1 I1 121.0(4) .
B5 B1 I1 122.1(4) .
B6 B1 I1 123.7(5) .
B3 B1 I1 121.7(4) .
B2 B1 I1 122.1(4) .
C3 C2 C7 120.0(6) .
C3 C2 C1 121.1(6) .
C7 C2 C1 118.9(6) .
B7 B2 B6 107.1(5) .
B7 B2 B11 60.0(4) .
B6 B2 B11 59.6(4) .
B7 B2 B3 59.1(4) .
B6 B2 B3 107.0(5) .
B11 B2 B3 107.1(5) .
B7 B2 B1 107.5(5) .
B6 B2 B1 59.7(4) .
B11 B2 B1 107.7(5) .
B3 B2 B1 60.1(4) .
B7 B2 I2 122.8(4) .
B6 B2 I2 122.0(4) .
B11 B2 I2 122.3(4) .
B3 B2 I2 122.5(4) .
B1 B2 I2 121.2(4) .
C14 N3 C16 117.4(7) .
C14 N3 Ag1 124.9(6) .
C16 N3 Ag1 117.7(5) .
C2 C3 C4 119.0(7) .
B7 B3 B8 60.6(4) .
B7 B3 B4 109.3(5) .
B8 B3 B4 61.5(4) .
B7 B3 B2 59.7(4) .
B8 B3 B2 108.5(5) .
B4 B3 B2 107.7(5) .
B7 B3 B1 108.3(5) .
B8 B3 B1 108.3(5) .
B4 B3 B1 58.6(4) .
B2 B3 B1 60.5(4) .
B7 B3 I3 119.7(5) .
B8 B3 I3 121.2(5) .
B4 B3 I3 123.2(4) .
B2 B3 I3 120.5(4) .
B1 B3 I3 122.7(4) .
C5 C4 C3 120.7(8) .
B1 B4 B3 61.5(4) .
B1 B4 B5 60.4(4) .
B3 B4 B5 108.7(5) .
B1 B4 B9 108.8(5) .
B3 B4 B9 106.8(5) .
B5 B4 B9 60.4(4) .
B1 B4 B8 108.6(5) .
B3 B4 B8 58.9(4) .
B5 B4 B8 107.7(5) .
B9 B4 B8 59.2(4) .
B1 B4 I4 123.6(4) .
B3 B4 I4 123.0(5) .
B5 B4 I4 121.9(4) .
B9 B4 I4 119.3(4) .
B8 B4 I4 120.1(5) .
C4 C5 C6 121.0(7) .
B6 B5 B1 60.6(4) .
B6 B5 B4 107.0(5) .
B1 B5 B4 58.9(4) .
B6 B5 B10 60.3(4) .
B1 B5 B10 108.7(5) .
B4 B5 B10 107.2(5) .
B6 B5 B9 106.9(5) .
B1 B5 B9 107.3(5) .
B4 B5 B9 60.1(4) .
B10 B5 B9 58.9(4) .
B6 B5 I5 123.5(5) .
B1 B5 I5 121.8(4) .
B4 B5 I5 121.2(4) .
B10 B5 I5 122.4(4) .
B9 B5 I5 121.3(4) .
B6 I6 Ag1 95.52(19) .
C5 C6 C7 120.0(7) .
B5 B6 B11 109.6(5) .
B5 B6 B2 109.6(5) .
B11 B6 B2 60.2(4) .
B5 B6 B10 60.5(4) .
B11 B6 B10 60.4(4) .
B2 B6 B10 108.7(5) .
B5 B6 B1 60.1(4) .
B11 B6 B1 109.3(5) .
B2 B6 B1 61.0(4) .
B10 B6 B1 108.5(5) .
B5 B6 I6 122.6(4) .
B11 B6 I6 116.3(4) .
B2 B6 I6 122.1(4) .
B10 B6 I6 117.3(4) .
B1 B6 I6 126.6(5) .
C2 C7 C6 119.1(7) .
C1 B7 B3 105.6(5) .
C1 B7 B2 106.2(5) .
B3 B7 B2 61.2(4) .
C1 B7 B11 59.0(4) .
B3 B7 B11 109.1(5) .
B2 B7 B11 60.5(4) .
C1 B7 B8 58.8(4) .
B3 B7 B8 59.9(4) .
B2 B7 B8 109.1(5) .
B11 B7 B8 108.2(5) .
N1 C8 C9 123.5(7) .
C1 B8 B3 105.6(5) .
C1 B8 B7 59.3(4) .
B3 B8 B7 59.5(4) .
C1 B8 B9 59.2(4) .
B3 B8 B9 108.2(5) .
B7 B8 B9 108.1(5) .
C1 B8 B4 105.3(5) .
B3 B8 B4 59.7(4) .
B7 B8 B4 107.0(5) .
B9 B8 B4 60.1(4) .
C8 C9 C12 119.4(7) .
C1 B9 B10 58.8(4) .
C1 B9 B8 58.7(4) .
B10 B9 B8 107.8(5) .
C1 B9 B4 105.4(5) .
B10 B9 B4 107.7(5) .
B8 B9 B4 60.7(4) .
C1 B9 B5 105.3(5) .
B10 B9 B5 60.1(4) .
B8 B9 B5 108.2(5) .
B4 B9 B5 59.5(4) .
N1 C10 C11 123.8(7) .
C1 B10 B9 59.5(4) .
C1 B10 B6 104.8(5) .
B9 B10 B6 107.6(5) .
C1 B10 B5 106.5(5) .
B9 B10 B5 61.0(4) .
B6 B10 B5 59.2(4) .
C1 B10 B11 58.9(4) .
B9 B10 B11 108.3(5) .
B6 B10 B11 59.4(4) .
B5 B10 B11 107.7(5) .
C10 C11 C12 119.8(7) .
C1 B11 B6 104.9(5) .
C1 B11 B7 59.2(4) .
B6 B11 B7 107.1(5) .
C1 B11 B2 105.6(5) .
B6 B11 B2 60.1(4) .
B7 B11 B2 59.5(4) .
C1 B11 B10 58.4(4) .
B6 B11 B10 60.1(4) .
B7 B11 B10 107.5(5) .
B2 B11 B10 108.4(5) .
C9 C12 C11 116.0(7) .
C9 C12 C12 121.9(8) 2_656
C11 C12 C12 122.1(7) 2_656
C17 C13 C16 122.3(8) .
N3 C14 C15 124.1(9) .
C17 C15 C14 120.0(9) .
N3 C16 C13 120.7(8) .
C13 C17 C15 115.4(7) .
C13 C17 C17 121.7(9) 2_755
C15 C17 C17 123.0(10) 2_755
N5 C18 C19 178.5(14) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 B1 2.171(7) .
I1 Ag1 2.9214(9) .
Ag1 N3 2.242(6) .
Ag1 N1 2.274(6) .
Ag1 I6 2.8170(8) .
N1 C8 1.321(10) .
N1 C10 1.326(9) .
C1 C2 1.508(8) .
C1 B10 1.712(9) .
C1 B8 1.716(9) .
C1 B11 1.720(9) .
C1 B7 1.724(9) .
C1 B9 1.725(9) .
B1 B4 1.748(11) .
B1 B5 1.775(10) .
B1 B6 1.784(10) .
B1 B3 1.799(11) .
B1 B2 1.808(10) .
I2 B2 2.160(7) .
C2 C3 1.376(9) .
C2 C7 1.391(9) .
B2 B7 1.761(10) .
B2 B6 1.777(10) .
B2 B11 1.779(10) .
B2 B3 1.788(10) .
I3 B3 2.173(7) .
N3 C14 1.300(11) .
N3 C16 1.344(12) .
C3 C4 1.411(10) .
B3 B7 1.750(9) .
B3 B8 1.757(11) .
B3 B4 1.772(10) .
I4 B4 2.170(7) .
C4 C5 1.343(11) .
B4 B5 1.782(11) .
B4 B9 1.792(10) .
B4 B8 1.804(11) .
I5 B5 2.174(7) .
N5 C18 1.106(14) .
C5 C6 1.361(11) .
B5 B6 1.759(10) .
B5 B10 1.783(9) .
B5 B9 1.799(10) .
I6 B6 2.203(7) .
C6 C7 1.409(10) .
B6 B11 1.768(10) .
B6 B10 1.780(10) .
B7 B11 1.770(10) .
B7 B8 1.770(10) .
C8 C9 1.384(11) .
B8 B9 1.776(11) .
C9 C12 1.396(9) .
B9 B10 1.762(10) .
C10 C11 1.362(11) .
B10 B11 1.785(10) .
C11 C12 1.405(10) .
C12 C12 1.488(13) 2_656
C13 C17 1.365(12) .
C13 C16 1.384(12) .
C14 C15 1.383(12) .
C15 C17 1.373(12) .
C17 C17 1.482(14) 2_755
C18 C19 1.382(17) .
