#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:24:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179577 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/42/4504212.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_4504212
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 H20 Ag B9 I5 N3'
_chemical_formula_weight         1130.04
_chemical_name_systematic
; 
 [(4,4'-bipyridine)(1-phenyl-6,7,8,9,10-pentaiodo-closo-1-monocarbadecaborane)silver(I)] acetonitrile clathrate

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 112.174(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1354(9)
_cell_length_b                   20.8408(15)
_cell_length_c                   14.1118(11)
_cell_measurement_temperature    150(2)
_cell_volume                     3305.1(4)
_computing_data_reduction        'SCALEPACK (Bruker AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            105872
_diffrn_reflns_theta_full        36.86
_diffrn_reflns_theta_max         36.86
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    5.296
_exptl_absorpt_correction_T_max  0.6195
_exptl_absorpt_correction_T_min  0.2995
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            prismatic
_exptl_crystal_density_diffrn    2.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.346
_refine_diff_density_min         -2.393
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         14569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0263P)²+11.2752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                11779
_reflns_number_total             14569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070048psi20070116_115359.cif
_cod_data_source_block           c:_complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan'
changed to 'multi-scan' 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_sg_symbol_H-M      P2(1)/c
_cod_database_code               4504212
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
I1 I 0.192129(19) 0.624808(12) 0.348484(17) 0.02965(5) Uani 1 1 d . A .
Ag1 Ag 0.26761(3) 0.607614(15) 0.17175(3) 0.03831(7) Uani 1 1 d . . .
N1 N 0.3506(3) 0.50836(16) 0.2026(3) 0.0325(6) Uani 1 1 d . A .
C1 C 0.2885(3) 0.45460(19) 0.1999(3) 0.0335(7) Uani 1 1 d . . .
B1 B 0.0062(3) 0.63070(17) 0.2539(2) 0.0212(6) Uani 1 1 d . . .
H1 H 0.202(5) 0.456(3) 0.179(4) 0.047(15) Uiso 1 1 d . . .
I2 I 0.03008(5) 0.61110(3) 0.02135(4) 0.03293(11) Uani 0.94 1 d P A 1
N2 N 0.6371(3) 0.20315(16) 0.3122(3) 0.0323(6) Uani 1 1 d . . .
C2 C 0.3408(3) 0.39409(19) 0.2226(3) 0.0346(8) Uani 1 1 d . A .
H2 H 0.2930 0.3575 0.2199 0.042 Uiso 1 1 calc R . .
B2 B -0.0991(3) 0.57220(17) 0.2146(3) 0.0224(6) Uani 1 1 d . A .
I3 I -0.0464(3) 0.47331(18) 0.2553(3) 0.0340(3) Uani 0.54 1 d P A 1
N3 N 0.5002(6) 0.3896(4) 0.5279(6) 0.103(2) Uani 1 1 d . . .
C3 C 0.4635(3) 0.38718(17) 0.2494(3) 0.0278(6) Uani 1 1 d . . .
B3 B -0.0660(3) 0.62593(17) 0.1247(3) 0.0214(6) Uani 1 1 d . A .
I4 I -0.07961(3) 0.657469(17) 0.450140(19) 0.04567(7) Uani 1 1 d . . .
C4 C 0.5283(3) 0.4429(2) 0.2521(4) 0.0382(8) Uani 1 1 d . A .
H3 H 0.6118 0.4407 0.2694 0.046 Uiso 1 1 calc R . .
B4 B -0.0790(3) 0.69607(17) 0.1994(3) 0.0227(6) Uani 1 1 d . A .
H4 H 0.513(5) 0.541(3) 0.223(4) 0.042(14) Uiso 1 1 d . . .
I5 I -0.00019(3) 0.790771(12) 0.22760(2) 0.04261(7) Uani 1 1 d . . .
C5 C 0.4698(3) 0.5015(2) 0.2292(4) 0.0408(9) Uani 1 1 d . . .
B5 B -0.1113(3) 0.64250(18) 0.2897(3) 0.0249(6) Uani 1 1 d . A .
H5 H 0.493(4) 0.177(2) 0.218(3) 0.025(11) Uiso 1 1 d . . .
C6 C 0.5228(3) 0.2097(2) 0.2469(3) 0.0315(7) Uani 1 1 d . A .
B6 B -0.2440(3) 0.60051(19) 0.2064(3) 0.0252(6) Uani 1 1 d . . .
H10 H -0.2988 0.5717 0.2394 0.030 Uiso 1 1 calc R A .
C7 C 0.4638(3) 0.26789(18) 0.2246(3) 0.0297(6) Uani 1 1 d . . .
H6 H 0.3838 0.2700 0.1772 0.036 Uiso 1 1 calc R A .
B7 B -0.2127(3) 0.58848(17) 0.0889(3) 0.0212(6) Uani 1 1 d . A .
H11 H -0.2427 0.5502 0.0289 0.025 Uiso 1 1 calc R . .
C8 C 0.5230(3) 0.32357(17) 0.2725(3) 0.0276(6) Uani 1 1 d . A .
B8 B -0.1983(3) 0.67669(17) 0.0776(3) 0.0223(6) Uani 1 1 d . . .
H12 H -0.2168 0.7079 0.0086 0.027 Uiso 1 1 calc R A .
C9 C 0.6415(3) 0.3166(2) 0.3413(3) 0.0356(8) Uani 1 1 d . . .
H7 H 0.6852 0.3531 0.3758 0.043 Uiso 1 1 calc R A .
B9 B -0.2301(3) 0.68862(18) 0.1947(3) 0.0249(6) Uani 1 1 d . A .
H9 H -0.2740 0.7295 0.2183 0.030 Uiso 1 1 calc R . .
C10 C 0.6949(3) 0.2563(2) 0.3588(3) 0.0363(8) Uani 1 1 d . A .
H8 H 0.7751 0.2527 0.4055 0.044 Uiso 1 1 calc R . .
C11 C -0.3044(3) 0.64149(16) 0.1013(2) 0.0224(5) Uani 1 1 d . A .
C12 C -0.4348(3) 0.64571(17) 0.0396(2) 0.0253(6) Uani 1 1 d . . .
C13 C -0.5051(3) 0.59033(19) 0.0187(3) 0.0345(8) Uani 1 1 d . A .
H13 H -0.4690 0.5500 0.0427 0.041 Uiso 1 1 calc R . .
C14 C -0.6277(3) 0.5935(2) -0.0370(4) 0.0436(10) Uani 1 1 d . . .
H14 H -0.6744 0.5556 -0.0494 0.052 Uiso 1 1 calc R A .
C15 C -0.6817(3) 0.6522(3) -0.0742(3) 0.0442(10) Uani 1 1 d . A .
H15 H -0.7647 0.6543 -0.1133 0.053 Uiso 1 1 calc R . .
C16 C -0.6132(3) 0.7071(2) -0.0536(3) 0.0379(8) Uani 1 1 d . . .
H16 H -0.6498 0.7472 -0.0786 0.045 Uiso 1 1 calc R A .
C17 C -0.4896(3) 0.70462(19) 0.0039(3) 0.0313(7) Uani 1 1 d . A .
H17 H -0.4439 0.7429 0.0183 0.038 Uiso 1 1 calc R . .
C18 C 0.4160(6) 0.4179(3) 0.5049(5) 0.0649(16) Uani 1 1 d . . .
C19 C 0.3084(7) 0.4560(4) 0.4764(7) 0.095(3) Uani 1 1 d . . .
H19 H 0.3171 0.4947 0.4406 0.143 Uiso 1 1 calc R . .
H20 H 0.2946 0.4681 0.5381 0.143 Uiso 1 1 calc R . .
H18 H 0.2407 0.4308 0.4313 0.143 Uiso 1 1 calc R . .
I2B I 0.0268(8) 0.5952(4) 0.0379(6) 0.0212(10) Uani 0.06 1 d P A 2
I3B I -0.0550(4) 0.4733(2) 0.2666(4) 0.0472(9) Uani 0.46 1 d P A 2
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_1
_geom_angle_site_symmetry_3
B1 I1 Ag1 93.98(9) . .
N1 Ag1 N2 127.42(11) . 2_655
N1 Ag1 I2B 108.46(18) . .
N2 Ag1 I2B 120.35(16) 2_655 .
N1 Ag1 I2 114.52(8) . .
N2 Ag1 I2 112.58(9) 2_655 .
I2B Ag1 I2 8.35(11) . .
N1 Ag1 I1 101.72(9) . .
N2 Ag1 I1 96.69(8) 2_655 .
I2B Ag1 I1 90.19(15) . .
I2 Ag1 I1 94.344(16) . .
C1 N1 C5 116.6(3) . .
C1 N1 Ag1 123.5(2) . .
C5 N1 Ag1 119.9(3) . .
N1 C1 C2 123.2(3) . .
B2 B1 B5 65.8(2) . .
B2 B1 B3 65.8(2) . .
B5 B1 B3 100.2(2) . .
B2 B1 B4 100.0(2) . .
B5 B1 B4 65.5(2) . .
B3 B1 B4 65.5(2) . .
B2 B1 I1 130.2(2) . .
B5 B1 I1 128.7(2) . .
B3 B1 I1 131.1(2) . .
B4 B1 I1 129.8(2) . .
B3 I2 Ag1 98.56(9) . .
C10 N2 C6 117.5(3) . .
C10 N2 Ag1 121.5(3) . 2_645
C6 N2 Ag1 120.6(3) . 2_645
C1 C2 C3 120.1(3) . .
B1 B2 B6 112.2(3) . .
B1 B2 B7 112.5(2) . .
B6 B2 B7 61.23(19) . .
B1 B2 B5 57.1(2) . .
B6 B2 B5 59.6(2) . .
B7 B2 B5 102.5(2) . .
B1 B2 B3 57.15(19) . .
B6 B2 B3 102.4(2) . .
B7 B2 B3 59.91(18) . .
B5 B2 B3 89.9(2) . .
B1 B2 I3 119.0(2) . .
B6 B2 I3 120.5(2) . .
B7 B2 I3 118.3(2) . .
B5 B2 I3 132.9(2) . .
B3 B2 I3 129.7(2) . .
B1 B2 I3B 120.5(2) . .
B6 B2 I3B 115.9(2) . .
B7 B2 I3B 120.1(2) . .
B5 B2 I3B 128.2(2) . .
B3 B2 I3B 135.5(3) . .
I3 B2 I3B 5.8(2) . .
C4 C3 C2 117.0(3) . .
C4 C3 C8 121.0(3) . .
C2 C3 C8 122.1(3) . .
B1 B3 B8 112.5(2) . .
B1 B3 B7 112.0(2) . .
B8 B3 B7 61.10(18) . .
B1 B3 B4 57.43(19) . .
B8 B3 B4 59.70(19) . .
B7 B3 B4 102.2(2) . .
B1 B3 B2 57.09(19) . .
B8 B3 B2 102.3(2) . .
B7 B3 B2 59.36(18) . .
B4 B3 B2 90.0(2) . .
B1 B3 I2B 118.7(3) . .
B8 B3 I2B 124.6(3) . .
B7 B3 I2B 113.4(3) . .
B4 B3 I2B 140.6(3) . .
B2 B3 I2B 122.1(3) . .
B1 B3 I2 122.0(2) . .
B8 B3 I2 116.9(2) . .
B7 B3 I2 117.3(2) . .
B4 B3 I2 132.1(2) . .
B2 B3 I2 132.5(2) . .
I2B B3 I2 10.43(18) . .
C5 C4 C3 119.5(3) . .
B1 B4 B9 112.3(3) . .
B1 B4 B8 112.2(2) . .
B9 B4 B8 61.07(19) . .
B1 B4 B3 57.11(19) . .
B9 B4 B3 102.4(2) . .
B8 B4 B3 59.68(19) . .
B1 B4 B5 57.0(2) . .
B9 B4 B5 59.9(2) . .
B8 B4 B5 102.5(2) . .
B3 B4 B5 90.1(2) . .
B1 B4 I5 119.6(2) . .
B9 B4 I5 117.0(2) . .
B8 B4 I5 120.9(2) . .
B3 B4 I5 134.5(2) . .
B5 B4 I5 128.3(2) . .
N1 C5 C4 123.7(4) . .
B1 B5 B6 112.0(3) . .
B1 B5 B9 112.0(3) . .
B6 B5 B9 61.2(2) . .
B1 B5 B4 57.4(2) . .
B6 B5 B4 102.2(2) . .
B9 B5 B4 59.3(2) . .
B1 B5 B2 57.11(19) . .
B6 B5 B2 59.39(19) . .
B9 B5 B2 102.0(2) . .
B4 B5 B2 90.0(2) . .
B1 B5 I4 119.5(2) . .
B6 B5 I4 120.5(2) . .
B9 B5 I4 118.0(2) . .
B4 B5 I4 129.3(2) . .
B2 B5 I4 133.7(2) . .
N2 C6 C7 123.6(4) . .
C11 B6 B2 108.7(3) . .
C11 B6 B5 108.7(3) . .
B2 B6 B5 61.0(2) . .
C11 B6 B7 55.17(19) . .
B2 B6 B7 59.52(19) . .
B5 B6 B7 102.3(2) . .
C11 B6 B9 54.9(2) . .
B2 B6 B9 102.0(2) . .
B5 B6 B9 59.6(2) . .
B7 B6 B9 89.9(2) . .
C6 C7 C8 119.4(3) . .
C11 B7 B2 108.6(2) . .
C11 B7 B3 108.3(2) . .
B2 B7 B3 60.73(18) . .
C11 B7 B6 55.33(19) . .
B2 B7 B6 59.25(19) . .
B3 B7 B6 101.6(2) . .
C11 B7 B8 55.04(19) . .
B2 B7 B8 101.9(2) . .
B3 B7 B8 59.29(19) . .
B6 B7 B8 90.1(2) . .
C7 C8 C9 116.9(3) . .
C7 C8 C3 121.1(3) . .
C9 C8 C3 122.0(3) . .
C11 B8 B3 108.7(2) . .
C11 B8 B4 108.3(2) . .
B3 B8 B4 60.62(19) . .
C11 B8 B9 55.05(19) . .
B3 B8 B9 101.7(2) . .
B4 B8 B9 59.20(19) . .
C11 B8 B7 55.08(19) . .
B3 B8 B7 59.61(18) . .
B4 B8 B7 101.8(2) . .
B9 B8 B7 89.9(2) . .
C10 C9 C8 120.2(4) . .
C11 B9 B4 109.0(2) . .
C11 B9 B5 108.7(3) . .
B4 B9 B5 60.8(2) . .
C11 B9 B8 55.31(19) . .
B4 B9 B8 59.74(19) . .
B5 B9 B8 102.2(2) . .
C11 B9 B6 55.3(2) . .
B4 B9 B6 101.9(2) . .
B5 B9 B6 59.2(2) . .
B8 B9 B6 90.2(2) . .
N2 C10 C9 122.4(4) . .
C12 C11 B9 125.5(3) . .
C12 C11 B8 127.0(3) . .
B9 C11 B8 69.6(2) . .
C12 C11 B7 126.6(3) . .
B9 C11 B7 107.9(2) . .
B8 C11 B7 69.9(2) . .
C12 C11 B6 125.2(3) . .
B9 C11 B6 69.8(2) . .
B8 C11 B6 107.8(2) . .
B7 C11 B6 69.5(2) . .
C17 C12 C13 118.7(3) . .
C17 C12 C11 121.2(3) . .
C13 C12 C11 120.1(3) . .
C14 C13 C12 120.9(4) . .
C15 C14 C13 120.2(4) . .
C16 C15 C14 119.2(4) . .
C15 C16 C17 121.1(4) . .
C12 C17 C16 119.8(4) . .
N3 C18 C19 178.6(10) . .
B3 I2B Ag1 103.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 B1 2.149(3) .
I1 Ag1 2.9853(5) .
Ag1 N1 2.270(3) .
Ag1 N2 2.270(3) 2_655
Ag1 I2B 2.830(9) .
Ag1 I2 2.8638(7) .
N1 C1 1.343(5) .
N1 C5 1.357(5) .
C1 C2 1.393(5) .
B1 B2 1.700(5) .
B1 B5 1.700(5) .
B1 B3 1.701(5) .
B1 B4 1.708(5) .
I2 B3 2.206(3) .
N2 C10 1.343(5) .
N2 C6 1.352(5) .
N2 Ag1 2.270(3) 2_645
C2 C3 1.399(5) .
B2 B6 1.817(5) .
B2 B7 1.822(5) .
B2 B5 1.846(5) .
B2 B3 1.847(5) .
B2 I3 2.170(5) .
B2 I3B 2.186(6) .
N3 C18 1.116(9) .
C3 C4 1.394(5) .
C3 C8 1.486(5) .
B3 B8 1.826(5) .
B3 B7 1.832(5) .
B3 B4 1.843(5) .
B3 I2B 2.054(9) .
I4 B5 2.171(4) .
C4 C5 1.388(6) .
B4 B9 1.816(5) .
B4 B8 1.826(5) .
B4 B5 1.845(5) .
B4 I5 2.164(4) .
B5 B6 1.820(5) .
B5 B9 1.828(5) .
C6 C7 1.383(5) .
B6 C11 1.627(5) .
B6 B7 1.853(5) .
B6 B9 1.857(5) .
C7 C8 1.397(5) .
B7 C11 1.624(5) .
B7 B8 1.859(5) .
C8 C9 1.406(5) .
B8 C11 1.623(5) .
B8 B9 1.851(5) .
C9 C10 1.392(5) .
B9 C11 1.618(5) .
C11 C12 1.494(4) .
C12 C17 1.397(5) .
C12 C13 1.398(5) .
C13 C14 1.398(5) .
C14 C15 1.392(7) .
C15 C16 1.379(7) .
C16 C17 1.411(5) .
C18 C19 1.449(10) .
