#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:28:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180436 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/05/7210516.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_7210516
loop_
_publ_author_name
'Dechambenoit, Pierre'
'Ferlay, Sylvie'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: control of packing of luminescent networks formed
 upon combining bisamidinium tectons with dicyanometallates
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1922
_journal_paper_doi               10.1039/c0ce00607f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C26 H44 N4, 2(C2 Ag N2)'
_chemical_formula_sum            'C30 H44 Ag2 N8'
_chemical_formula_weight         732.47
_chemical_name_systematic
;
?
;
_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                112.8290(10)
_cell_angle_beta                 91.8580(10)
_cell_angle_gamma                104.2740(10)
_cell_formula_units_Z            1
_cell_length_a                   6.5879(2)
_cell_length_b                   11.3381(4)
_cell_length_c                   12.2853(4)
_cell_measurement_reflns_used    5659
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.22
_cell_volume                     811.18(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11943
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.9074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0225
_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)+(0.0261P)²+0.3099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                3033
_reflns_number_total             3686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00607f.txt
_cod_data_source_block           e463a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z 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      P-1
_cod_database_code               7210516
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
Ag1 Ag 1.0000 0.5000 1.0000 0.03265(7) Uani 1 2 d S
Ag2 Ag 0.5000 0.5000 1.0000 0.03401(7) Uani 1 2 d S
C1 C 0.4502(3) 0.3495(2) 1.05974(17) 0.0331(4) Uani 1 1 d .
N1 N 0.4370(3) 0.27281(18) 1.10038(15) 0.0364(4) Uani 1 1 d .
C2 C 0.9934(3) 0.4400(2) 0.81774(17) 0.0336(4) Uani 1 1 d .
N2 N 0.9897(3) 0.4093(2) 0.71716(14) 0.0399(4) Uani 1 1 d .
C3 C 0.2270(3) 0.66505(16) 0.60540(14) 0.0183(3) Uani 1 1 d .
N3 N 0.2478(2) 0.72708(14) 0.72272(12) 0.0208(3) Uani 1 1 d .
H3 H 0.3423 0.7152 0.7668 0.025 Uiso 1 1 calc R
C4 C 0.1174(3) 0.81579(17) 0.78226(14) 0.0219(3) Uani 1 1 d .
H4A H 0.1965 0.8844 0.8600 0.026 Uiso 1 1 calc R
H4B H -0.0138 0.7632 0.7975 0.026 Uiso 1 1 calc R
C5 C 0.0604(3) 0.88397(16) 0.70391(14) 0.0188(3) Uani 1 1 d .
C6 C -0.0425(3) 0.77158(16) 0.58199(14) 0.0205(3) Uani 1 1 d .
H6A H -0.1827 0.7207 0.5896 0.025 Uiso 1 1 calc R
H6B H -0.0644 0.8107 0.5247 0.025 Uiso 1 1 calc R
N4 N 0.0892(2) 0.68083(14) 0.53588(12) 0.0205(3) Uani 1 1 d .
H4 H 0.0755 0.6349 0.4583 0.025 Uiso 1 1 calc R
C7 C -0.1086(3) 0.95509(17) 0.75552(15) 0.0231(4) Uani 1 1 d .
H7A H -0.1692 0.9781 0.6941 0.028 Uiso 1 1 calc R
H7B H -0.2243 0.8914 0.7708 0.028 Uiso 1 1 calc R
C8 C -0.0317(3) 1.08189(19) 0.87053(16) 0.0313(4) Uani 1 1 d .
H8A H 0.0293 1.0606 0.9330 0.038 Uiso 1 1 calc R
H8B H 0.0811 1.1478 0.8561 0.038 Uiso 1 1 calc R
C9 C -0.2116(3) 1.1423(2) 0.91418(17) 0.0354(5) Uani 1 1 d .
H9A H -0.2710 1.1644 0.8528 0.053 Uiso 1 1 calc R
H9B H -0.1574 1.2234 0.9876 0.053 Uiso 1 1 calc R
H9C H -0.3220 1.0779 0.9302 0.053 Uiso 1 1 calc R
C10 C 0.2639(3) 0.98001(17) 0.69509(16) 0.0238(4) Uani 1 1 d .
H10A H 0.3280 1.0462 0.7768 0.029 Uiso 1 1 calc R
H10B H 0.3654 0.9282 0.6626 0.029 Uiso 1 1 calc R
C11 C 0.2372(3) 1.0551(2) 0.6187(2) 0.0404(5) Uani 1 1 d .
H11A H 0.1296 1.1033 0.6470 0.048 Uiso 1 1 calc R
H11B H 0.1859 0.9907 0.5349 0.048 Uiso 1 1 calc R
C12 C 0.4464(4) 1.1549(3) 0.6244(3) 0.0716(10) Uani 1 1 d .
H12A H 0.4843 1.2278 0.7042 0.107 Uiso 1 1 calc R
H12B H 0.4305 1.1911 0.5650 0.107 Uiso 1 1 calc R
H12C H 0.5581 1.1097 0.6077 0.107 Uiso 1 1 calc R
C13 C 0.3648(3) 0.57812(16) 0.55072(14) 0.0184(3) Uani 1 1 d .
C14 C 0.4096(3) 0.55551(16) 0.43486(14) 0.0200(3) Uani 1 1 d .
H14 H 0.3472 0.5929 0.3902 0.024 Uiso 1 1 calc R
C15 C 0.5448(3) 0.47873(16) 0.38474(14) 0.0208(3) Uani 1 1 d .
H15 H 0.5758 0.4649 0.3065 0.025 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'
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'
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
C2 Ag1 C2 180.000(1) . 2_767
C2 Ag1 Ag2 84.55(5) . 1_655
C2 Ag1 Ag2 95.45(5) 2_767 1_655
C2 Ag1 Ag2 95.45(5) . .
C2 Ag1 Ag2 84.55(5) 2_767 .
Ag2 Ag1 Ag2 180.0 1_655 .
C1 Ag2 C1 180.000(1) 2_667 .
C1 Ag2 Ag1 91.92(5) 2_667 .
C1 Ag2 Ag1 88.08(5) . .
C1 Ag2 Ag1 88.08(5) 2_667 1_455
C1 Ag2 Ag1 91.92(5) . 1_455
Ag1 Ag2 Ag1 180.0 . 1_455
N1 C1 Ag2 174.14(17) . .
N2 C2 Ag1 178.7(2) . .
N4 C3 N3 121.15(14) . .
N4 C3 C13 119.40(14) . .
N3 C3 C13 119.44(14) . .
C3 N3 C4 122.00(14) . .
C3 N3 H3 119.0 . .
C4 N3 H3 119.0 . .
N3 C4 C5 110.41(13) . .
N3 C4 H4A 109.6 . .
C5 C4 H4A 109.6 . .
N3 C4 H4B 109.6 . .
C5 C4 H4B 109.6 . .
H4A C4 H4B 108.1 . .
C4 C5 C6 106.16(13) . .
C4 C5 C10 108.90(13) . .
C6 C5 C10 112.08(14) . .
C4 C5 C7 109.76(14) . .
C6 C5 C7 107.08(13) . .
C10 C5 C7 112.65(14) . .
N4 C6 C5 111.49(13) . .
N4 C6 H6A 109.3 . .
C5 C6 H6A 109.3 . .
N4 C6 H6B 109.3 . .
C5 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
C3 N4 C6 122.94(13) . .
C3 N4 H4 118.5 . .
C6 N4 H4 118.5 . .
C8 C7 C5 115.88(14) . .
C8 C7 H7A 108.3 . .
C5 C7 H7A 108.3 . .
C8 C7 H7B 108.3 . .
C5 C7 H7B 108.3 . .
H7A C7 H7B 107.4 . .
C9 C8 C7 111.37(16) . .
C9 C8 H8A 109.4 . .
C7 C8 H8A 109.4 . .
C9 C8 H8B 109.4 . .
C7 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C5 116.05(15) . .
C11 C10 H10A 108.3 . .
C5 C10 H10A 108.3 . .
C11 C10 H10B 108.3 . .
C5 C10 H10B 108.3 . .
H10A C10 H10B 107.4 . .
C10 C11 C12 111.23(18) . .
C10 C11 H11A 109.4 . .
C12 C11 H11A 109.4 . .
C10 C11 H11B 109.4 . .
C12 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C15 C13 C14 119.39(15) 2_666 .
C15 C13 C3 120.54(15) 2_666 .
C14 C13 C3 120.05(15) . .
C15 C14 C13 120.48(15) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C13 120.13(15) . 2_666
C14 C15 H15 119.9 . .
C13 C15 H15 119.9 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C2 2.0678(19) .
Ag1 C2 2.0678(19) 2_767
Ag2 C1 2.066(2) 2_667
Ag2 C1 2.066(2) .
C1 N1 1.147(3) .
C2 N2 1.144(2) .
C3 N4 1.317(2) .
C3 N3 1.320(2) .
C3 C13 1.488(2) .
N3 C4 1.477(2) .
N3 H3 0.8800 .
C4 C5 1.537(2) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.534(2) .
C5 C10 1.541(2) .
C5 C7 1.544(2) .
C6 N4 1.467(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
N4 H4 0.8800 .
C7 C8 1.529(2) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.522(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.524(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.532(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C15 1.398(2) 2_666
C13 C14 1.400(2) .
C14 C15 1.390(2) .
C14 H14 0.9500 .
C15 C13 1.398(2) 2_666
C15 H15 0.9500 .
