#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:32:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180084 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/30/7053095.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_7053095
loop_
_publ_author_name
'Abul Haj, Mohammad'
'Aakeröy, Christer B.'
'Desper, John'
_publ_section_title
;
 Silver(i) coordination chemistry: from 1-D chains to molecular rectangles
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              204
_journal_paper_doi               10.1039/c2nj40669a
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety
;
(C8 H6 N3) Ag
;
_chemical_formula_sum            'C8 H6 Ag N3'
_chemical_formula_weight         252.03
_chemical_name_systematic
;
4-(2-imidazolyl)-pyridine, silver(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.244(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4496(5)
_cell_length_b                   13.5953(11)
_cell_length_c                   8.6168(6)
_cell_measurement_reflns_used    2616
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.44
_cell_measurement_theta_min      2.80
_cell_volume                     753.49(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7600
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.72
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    2.609
_exptl_absorpt_correction_T_max  0.9028
_exptl_absorpt_correction_T_min  0.5976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0150P)²+2.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                2115
_reflns_number_total             2502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40669a_4.txt
_cod_data_source_block           complex4
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7053095
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Ag1 Ag 0.82422(3) 0.543624(18) 0.26664(3) 0.01774(7) Uani 1 1 d .
N11 N 0.4958(4) 0.51632(19) 0.2565(3) 0.0150(5) Uani 1 1 d .
C12 C 0.3288(4) 0.5525(2) 0.3219(4) 0.0141(5) Uani 1 1 d .
N13 N 0.1504(4) 0.5090(2) 0.2695(3) 0.0167(5) Uani 1 1 d .
C14 C 0.2072(5) 0.4400(2) 0.1641(4) 0.0187(6) Uani 1 1 d .
H14 H 0.1155 0.3964 0.1066 0.022 Uiso 1 1 calc R
C15 C 0.4193(5) 0.4445(2) 0.1559(4) 0.0170(6) Uani 1 1 d .
H15 H 0.4989 0.4047 0.0918 0.020 Uiso 1 1 calc R
N21 N 0.3496(4) 0.7812(2) 0.6682(3) 0.0181(5) Uani 1 1 d .
C22 C 0.5203(5) 0.7537(2) 0.5991(4) 0.0179(6) Uani 1 1 d .
H22 H 0.6474 0.7861 0.6292 0.021 Uiso 1 1 calc R
C23 C 0.5226(5) 0.6810(2) 0.4868(4) 0.0159(6) Uani 1 1 d .
H23 H 0.6481 0.6655 0.4409 0.019 Uiso 1 1 calc R
C24 C 0.3388(4) 0.6303(2) 0.4410(3) 0.0137(5) Uani 1 1 d .
C25 C 0.1627(5) 0.6574(2) 0.5159(4) 0.0181(6) Uani 1 1 d .
H25 H 0.0346 0.6243 0.4918 0.022 Uiso 1 1 calc R
C26 C 0.1742(5) 0.7322(3) 0.6251(4) 0.0198(6) Uani 1 1 d .
H26 H 0.0509 0.7497 0.6723 0.024 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
N11 Ag1 N13 157.35(10) . 1_655
N11 Ag1 N21 103.69(9) . 4_675
N13 Ag1 N21 97.00(10) 1_655 4_675
C12 N11 C15 105.3(2) . .
C12 N11 Ag1 137.6(2) . .
C15 N11 Ag1 117.1(2) . .
N13 C12 N11 113.0(3) . .
N13 C12 C24 122.9(3) . .
N11 C12 C24 124.0(3) . .
C12 N13 C14 105.1(3) . .
C12 N13 Ag1 136.0(2) . 1_455
C14 N13 Ag1 116.7(2) . 1_455
N13 C14 C15 108.6(3) . .
N13 C14 H14 125.7 . .
C15 C14 H14 125.7 . .
N11 C15 C14 108.1(3) . .
N11 C15 H15 125.9 . .
C14 C15 H15 125.9 . .
C26 N21 C22 116.1(3) . .
C26 N21 Ag1 119.0(2) . 4_576
C22 N21 Ag1 119.0(2) . 4_576
N21 C22 C23 124.1(3) . .
N21 C22 H22 117.9 . .
C23 C22 H22 117.9 . .
C22 C23 C24 119.6(3) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C25 C24 C23 116.1(3) . .
C25 C24 C12 121.1(3) . .
C23 C24 C12 122.8(3) . .
C26 C25 C24 120.2(3) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
N21 C26 C25 123.7(3) . .
N21 C26 H26 118.1 . .
C25 C26 H26 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N11 2.146(3) .
Ag1 N13 2.154(3) 1_655
Ag1 N21 2.537(3) 4_675
N11 C12 1.345(4) .
N11 C15 1.373(4) .
C12 N13 1.342(4) .
C12 C24 1.472(4) .
N13 C14 1.374(4) .
N13 Ag1 2.154(3) 1_455
C14 C15 1.376(4) .
C14 H14 0.9500 .
C15 H15 0.9500 .
N21 C26 1.342(4) .
N21 C22 1.343(4) .
N21 Ag1 2.537(3) 4_576
C22 C23 1.384(4) .
C22 H22 0.9500 .
C23 C24 1.402(4) .
C23 H23 0.9500 .
C24 C25 1.396(4) .
C25 C26 1.384(5) .
C25 H25 0.9500 .
C26 H26 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N13 Ag1 N11 C12 142.3(3) 1_655 .
N21 Ag1 N11 C12 -62.3(3) 4_675 .
N13 Ag1 N11 C15 -39.5(4) 1_655 .
N21 Ag1 N11 C15 115.9(2) 4_675 .
C15 N11 C12 N13 -0.2(4) . .
Ag1 N11 C12 N13 178.1(2) . .
C15 N11 C12 C24 178.5(3) . .
Ag1 N11 C12 C24 -3.1(5) . .
N11 C12 N13 C14 0.3(4) . .
C24 C12 N13 C14 -178.5(3) . .
N11 C12 N13 Ag1 -161.3(2) . 1_455
C24 C12 N13 Ag1 19.9(5) . 1_455
C12 N13 C14 C15 -0.2(4) . .
Ag1 N13 C14 C15 165.6(2) 1_455 .
C12 N11 C15 C14 0.1(4) . .
Ag1 N11 C15 C14 -178.7(2) . .
N13 C14 C15 N11 0.1(4) . .
C26 N21 C22 C23 1.5(5) . .
Ag1 N21 C22 C23 -151.5(3) 4_576 .
N21 C22 C23 C24 -1.0(5) . .
C22 C23 C24 C25 -0.7(4) . .
C22 C23 C24 C12 179.7(3) . .
N13 C12 C24 C25 5.5(5) . .
N11 C12 C24 C25 -173.2(3) . .
N13 C12 C24 C23 -174.9(3) . .
N11 C12 C24 C23 6.4(5) . .
C23 C24 C25 C26 1.8(5) . .
C12 C24 C25 C26 -178.6(3) . .
C22 N21 C26 C25 -0.3(5) . .
Ag1 N21 C26 C25 152.7(3) 4_576 .
C24 C25 C26 N21 -1.4(5) . .
