#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/29/7052942.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_7052942
loop_
_publ_author_name
'Yeh, Chun-Wei'
'Chang, Wen-Jung'
'Suen, Maw-Cherng'
'Jou, Chi-Hsiung'
'Wang, Ju-Chun'
_publ_section_title
;
 Silver(i) supramolecular complexes generated from polydentate ligands
 containing cyano and pyridyl groups
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2520
_journal_paper_doi               10.1039/c2nj40399d
_journal_volume                  36
_journal_year                    2012
_chemical_formula_moiety         'C14 H16 Ag N5 O5'
_chemical_formula_sum            'C14 H15 Ag N5 O4.5'
_chemical_formula_weight         433.18
_chemical_name_systematic
;
?
;
_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                 112.485(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1806(19)
_cell_length_b                   16.9307(9)
_cell_length_c                   11.4029(11)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      12.00
_cell_volume                     1637.7(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4 diffractometer'
_diffrn_measurement_method       '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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3052
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_T_max  0.8429
_exptl_absorpt_correction_T_min  0.7684
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0370
_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)+(0.0557P)²+1.1064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                2240
_reflns_number_total             2864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40399d.txt
_cod_data_source_block           3
_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_original_formula_sum        'C14 H15 Ag N5 O4.50'
_cod_database_code               7052942
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 0.60253(4) 0.18648(2) 0.69333(4) 0.05286(15) Uani 1 1 d .
O1 O 0.5302(9) 0.1375(4) 0.8863(7) 0.137(2) Uani 1 1 d .
O2 O 0.6499(10) 0.0586(4) 1.0328(7) 0.160(3) Uani 1 1 d .
O3 O 0.7548(6) 0.1007(4) 0.9045(5) 0.119(2) Uani 1 1 d .
O4 O 0.2109(5) 0.0950(3) 0.8404(4) 0.1007(15) Uani 1 1 d .
H4B H 0.2871 0.1225 0.8334 0.121 Uiso 1 1 d R
H4C H 0.1829 0.1214 0.8925 0.121 Uiso 1 1 d R
O5 O 0.9143(12) -0.0373(7) 1.0087(9) 0.114(4) Uani 0.50 1 d P
N1 N 0.6866(4) -0.2357(2) 0.7600(4) 0.0448(8) Uani 1 1 d .
N2 N 0.0467(4) -0.0983(2) 0.4013(4) 0.0450(8) Uani 1 1 d .
H2A H -0.0108 -0.1087 0.3234 0.054 Uiso 1 1 calc R
N3 N 0.4687(4) 0.0815(2) 0.6014(4) 0.0482(9) Uani 1 1 d .
N4 N 0.0653(5) -0.2049(3) 0.7923(5) 0.0696(13) Uani 1 1 d .
N5 N 0.6597(12) 0.0927(4) 0.9495(6) 0.107(2) Uani 1 1 d .
C1 C 0.5520(5) -0.2531(3) 0.6629(5) 0.0542(12) Uani 1 1 d .
H1A H 0.5479 -0.2990 0.6171 0.065 Uiso 1 1 calc R
C2 C 0.4198(5) -0.2064(3) 0.6276(5) 0.0489(11) Uani 1 1 d .
H2B H 0.3297 -0.2203 0.5583 0.059 Uiso 1 1 calc R
C3 C 0.4209(4) -0.1387(2) 0.6953(4) 0.0333(8) Uani 1 1 d .
C4 C 0.5584(5) -0.1204(2) 0.7959(4) 0.0445(10) Uani 1 1 d .
H4A H 0.5642 -0.0755 0.8445 0.057(14) Uiso 1 1 calc R
C5 C 0.6872(5) -0.1694(3) 0.8236(5) 0.0499(11) Uani 1 1 d .
H5A H 0.7799 -0.1555 0.8905 0.060 Uiso 1 1 calc R
C6 C 0.2760(4) -0.0848(2) 0.6583(4) 0.0334(8) Uani 1 1 d .
H6A H 0.2843 -0.0522 0.7316 0.040 Uiso 1 1 calc R
C7 C 0.2652(4) -0.0309(2) 0.5483(4) 0.0336(8) Uani 1 1 d .
C8 C 0.1596(4) -0.0403(2) 0.4281(4) 0.0364(9) Uani 1 1 d .
C9 C 0.0237(5) -0.1399(2) 0.4962(4) 0.0431(10) Uani 1 1 d .
C10 C 0.1236(4) -0.1327(2) 0.6172(4) 0.0380(9) Uani 1 1 d .
C11 C 0.3771(5) 0.0313(2) 0.5752(4) 0.0366(9) Uani 1 1 d .
C12 C 0.1561(5) 0.0078(3) 0.3169(4) 0.0500(11) Uani 1 1 d .
H12A H 0.2209 0.0538 0.3465 0.075 Uiso 1 1 calc R
H12B H 0.0497 0.0236 0.2678 0.075 Uiso 1 1 calc R
H12C H 0.1955 -0.0233 0.2650 0.075 Uiso 1 1 calc R
C13 C -0.1171(5) -0.1931(3) 0.4515(6) 0.0632(14) Uani 1 1 d .
H13A H -0.2045 -0.1661 0.3894 0.095 Uiso 1 1 calc R
H13B H -0.1437 -0.2078 0.5222 0.095 Uiso 1 1 calc R
H13C H -0.0934 -0.2398 0.4142 0.095 Uiso 1 1 calc R
C14 C 0.0924(5) -0.1734(3) 0.7140(5) 0.0485(11) Uani 1 1 d .
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'
O O 0.0106 0.0060 '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
N3 Ag1 N1 150.59(14) . 2_656
N3 Ag1 N4 113.01(14) . 2_556
N1 Ag1 N4 92.95(14) 2_656 2_556
H4B O4 H4C 104.4 . .
C5 N1 C1 116.4(4) . .
C5 N1 Ag1 122.9(3) . 2_646
C1 N1 Ag1 120.7(3) . 2_646
C9 N2 C8 121.5(4) . .
C9 N2 H2A 119.3 . .
C8 N2 H2A 119.3 . .
C11 N3 Ag1 160.8(4) . .
C14 N4 Ag1 137.1(5) . 2_546
O2 N5 O3 136.6(11) . .
O2 N5 O1 113.0(9) . .
O3 N5 O1 110.3(6) . .
N1 C1 C2 123.3(4) . .
N1 C1 H1A 118.4 . .
C2 C1 H1A 118.4 . .
C1 C2 C3 119.8(4) . .
C1 C2 H2B 120.1 . .
C3 C2 H2B 120.1 . .
C4 C3 C2 117.5(4) . .
C4 C3 C6 121.1(3) . .
C2 C3 C6 121.4(3) . .
C3 C4 C5 119.1(4) . .
C3 C4 H4A 120.4 . .
C5 C4 H4A 120.4 . .
N1 C5 C4 123.8(4) . .
N1 C5 H5A 118.1 . .
C4 C5 H5A 118.1 . .
C7 C6 C10 107.6(3) . .
C7 C6 C3 111.1(3) . .
C10 C6 C3 111.3(3) . .
C7 C6 H6A 108.9 . .
C10 C6 H6A 108.9 . .
C3 C6 H6A 108.9 . .
C8 C7 C11 119.0(4) . .
C8 C7 C6 124.1(3) . .
C11 C7 C6 116.9(3) . .
C7 C8 N2 119.8(4) . .
C7 C8 C12 124.7(4) . .
N2 C8 C12 115.5(4) . .
C10 C9 N2 120.9(4) . .
C10 C9 C13 124.6(4) . .
N2 C9 C13 114.5(4) . .
C9 C10 C14 119.7(4) . .
C9 C10 C6 123.4(4) . .
C14 C10 C6 116.9(4) . .
N3 C11 C7 177.6(4) . .
C8 C12 H12A 109.5 . .
C8 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C8 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C9 C13 H13A 109.5 . .
C9 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C9 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N4 C14 C10 178.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.188(4) .
Ag1 N1 2.231(3) 2_656
Ag1 N4 2.444(4) 2_556
O1 N5 1.362(10) .
O2 N5 1.144(7) .
O3 N5 1.178(8) .
O4 H4B 0.8700 .
O4 H4C 0.8580 .
N1 C5 1.335(6) .
N1 C1 1.339(6) .
N1 Ag1 2.231(3) 2_646
N2 C9 1.374(6) .
N2 C8 1.374(5) .
N2 H2A 0.8600 .
N3 C11 1.151(5) .
N4 C14 1.146(6) .
N4 Ag1 2.445(4) 2_546
C1 C2 1.374(6) .
C1 H1A 0.9300 .
C2 C3 1.379(6) .
C2 H2B 0.9300 .
C3 C4 1.378(5) .
C3 C6 1.534(5) .
C4 C5 1.380(6) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.523(5) .
C6 C10 1.528(5) .
C6 H6A 0.9800 .
C7 C8 1.352(6) .
C7 C11 1.421(5) .
C8 C12 1.497(6) .
C9 C10 1.339(6) .
C9 C13 1.496(6) .
C10 C14 1.420(6) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
