#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:44:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180446 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/15/7211514.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_7211514
loop_
_publ_author_name
'Pramanik, Avijit'
'Das, Gopal'
_publ_section_title
;
 Precursory Ag-bipyridine 2D coordination polymer: a new and efficient
 route for the synthesis of Ag nanoparticles
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              401
_journal_paper_doi               10.1039/b908446k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C20 H16 Ag5 N9 O15'
_chemical_formula_weight         1161.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.582(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6476(12)
_cell_length_b                   8.0624(4)
_cell_length_c                   17.5990(9)
_cell_measurement_reflns_used    7210
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.50
_cell_volume                     2985.7(3)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22489
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    3.318
_exptl_absorpt_correction_T_max  0.440
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       reactangular
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.728
_refine_diff_density_min         -2.264
_refine_diff_density_rms         0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.072
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0493P)²+4.6781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                3380
_reflns_number_total             3667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908446k.txt
_cod_data_source_block           Agcluster
_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.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' 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      'C2/c '
_cod_database_code               7211514
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.192797(13) 0.18061(4) 0.163944(15) 0.04608(10) Uani 1 1 d .
Ag3 Ag 0.0000 0.94463(6) 0.2500 0.05406(13) Uani 1 2 d S
Ag2 Ag 0.120686(15) 0.49209(4) 0.176654(17) 0.05085(11) Uani 1 1 d .
N2 N 0.06842(13) 0.3521(3) 0.07193(14) 0.0336(5) Uani 1 1 d .
N1 N 0.20199(12) 0.3620(3) 0.07215(14) 0.0321(5) Uani 1 1 d .
C5 C 0.09060(14) 0.3302(4) 0.00702(16) 0.0308(6) Uani 1 1 d .
C6 C 0.15503(14) 0.3956(4) 0.00873(16) 0.0308(6) Uani 1 1 d .
O5 O 0.04619(14) 0.6609(4) 0.2392(2) 0.0623(8) Uani 1 1 d .
C4 C 0.05470(16) 0.2533(5) -0.05885(18) 0.0421(7) Uani 1 1 d .
H4 H 0.0711 0.2386 -0.1028 0.050 Uiso 1 1 calc R
C1 C 0.00983(16) 0.2970(5) 0.0712(2) 0.0410(7) Uani 1 1 d .
H1 H -0.0055 0.3108 0.1159 0.049 Uiso 1 1 calc R
C2 C -0.02864(16) 0.2210(5) 0.0073(2) 0.0450(8) Uani 1 1 d .
H2 H -0.0693 0.1857 0.0087 0.054 Uiso 1 1 calc R
C3 C -0.00591(17) 0.1983(5) -0.0588(2) 0.0491(9) Uani 1 1 d .
H3 H -0.0309 0.1468 -0.1027 0.059 Uiso 1 1 calc R
C7 C 0.16615(17) 0.4877(5) -0.05357(19) 0.0406(7) Uani 1 1 d .
H7 H 0.1335 0.5068 -0.0975 0.049 Uiso 1 1 calc R
C10 C 0.26004(15) 0.4239(5) 0.0755(2) 0.0412(7) Uani 1 1 d .
H10 H 0.2923 0.4029 0.1196 0.049 Uiso 1 1 calc R
C8 C 0.22618(18) 0.5506(5) -0.0496(2) 0.0471(8) Uani 1 1 d .
H8 H 0.2343 0.6139 -0.0903 0.057 Uiso 1 1 calc R
C9 C 0.27373(18) 0.5178(5) 0.0158(2) 0.0466(8) Uani 1 1 d .
H9 H 0.3146 0.5584 0.0197 0.056 Uiso 1 1 calc R
O3 O 0.22006(12) -0.0644(3) 0.23126(15) 0.0482(6) Uani 1 1 d .
N3 N 0.18727(12) -0.1869(3) 0.20305(16) 0.0343(5) Uani 1 1 d .
O1 O 0.15581(13) -0.1871(4) 0.13494(15) 0.0558(7) Uani 1 1 d .
O2 O 0.18783(12) -0.3113(3) 0.24620(16) 0.0459(6) Uani 1 1 d .
O4 O 0.0000 0.4294(6) 0.2500 0.0760(14) Uani 1 2 d S
N4 N 0.0000 0.5803(5) 0.2500 0.0395(8) Uani 1 2 d S
O8 O 0.15454(14) 1.2592(4) 0.29317(17) 0.0580(7) Uani 1 1 d .
O6 O 0.08869(13) 1.0944(4) 0.21892(15) 0.0520(6) Uani 1 1 d .
N5 N 0.11111(14) 1.1552(4) 0.28551(16) 0.0396(6) Uani 1 1 d .
O7 O 0.08961(14) 1.1101(5) 0.34143(16) 0.0599(8) 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
O O 0.0106 0.0060 '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
N1 Ag1 O3 151.73(11) . .
N1 Ag1 Ag2 68.86(7) . .
O3 Ag1 Ag2 139.01(8) . .
O6 Ag3 O6 120.60(15) . 2
O6 Ag3 O5 94.90(10) . .
O6 Ag3 O5 144.46(10) 2 .
O6 Ag3 O5 144.46(10) . 2
O6 Ag3 O5 94.90(10) 2 2
O5 Ag3 O5 49.74(13) . 2
O6 Ag3 O7 50.76(8) . .
O6 Ag3 O7 96.91(10) 2 .
O5 Ag3 O7 105.22(11) . .
O5 Ag3 O7 132.46(10) 2 .
O6 Ag3 O7 96.92(10) . 2
O6 Ag3 O7 50.76(8) 2 2
O5 Ag3 O7 132.46(10) . 2
O5 Ag3 O7 105.22(11) 2 2
O7 Ag3 O7 117.77(15) . 2
N2 Ag2 O2 157.44(10) . 1_565
N2 Ag2 O5 112.18(10) . .
O2 Ag2 O5 77.70(10) 1_565 .
N2 Ag2 Ag1 71.69(7) . .
O2 Ag2 Ag1 110.04(7) 1_565 .
O5 Ag2 Ag1 150.94(8) . .
C1 N2 C5 118.2(3) . .
C1 N2 Ag2 118.1(2) . .
C5 N2 Ag2 123.6(2) . .
C10 N1 C6 118.6(3) . .
C10 N1 Ag1 117.1(2) . .
C6 N1 Ag1 123.7(2) . .
N2 C5 C4 121.8(3) . .
N2 C5 C6 117.1(2) . .
C4 C5 C6 121.1(3) . .
N1 C6 C7 121.5(3) . .
N1 C6 C5 117.9(2) . .
C7 C6 C5 120.6(3) . .
N4 O5 Ag3 96.6(2) . .
N4 O5 Ag2 113.6(2) . .
Ag3 O5 Ag2 144.98(14) . .
C5 C4 C3 119.3(3) . .
N2 C1 C2 123.0(3) . .
C1 C2 C3 118.8(3) . .
C2 C3 C4 119.0(3) . .
C8 C7 C6 119.4(3) . .
N1 C10 C9 122.4(3) . .
C9 C8 C7 118.8(3) . .
C8 C9 C10 119.2(3) . .
N3 O3 Ag1 114.83(19) . .
O1 N3 O3 121.4(3) . .
O1 N3 O2 120.8(3) . .
O3 N3 O2 117.8(3) . .
N3 O2 Ag2 108.26(19) . 1_545
O4 N4 O5 121.5(2) . 2
O4 N4 O5 121.5(2) . .
O5 N4 O5 117.0(5) 2 .
N5 O6 Ag3 97.83(19) . .
O7 N5 O8 121.9(3) . .
O7 N5 O6 119.4(3) . .
O8 N5 O6 118.7(3) . .
N5 O7 Ag3 91.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.223(2) .
Ag1 O3 2.308(3) .
Ag1 Ag2 2.9929(5) .
Ag3 O6 2.436(3) .
Ag3 O6 2.437(3) 2
Ag3 O5 2.522(3) .
Ag3 O5 2.522(3) 2
Ag3 O7 2.582(3) .
Ag3 O7 2.582(3) 2
Ag2 N2 2.230(3) .
Ag2 O2 2.300(2) 1_565
Ag2 O5 2.549(3) .
N2 C1 1.341(4) .
N2 C5 1.351(4) .
N1 C10 1.340(4) .
N1 C6 1.349(4) .
C5 C4 1.382(4) .
C5 C6 1.485(4) .
C6 C7 1.391(4) .
O5 N4 1.244(4) .
C4 C3 1.385(5) .
C1 C2 1.377(5) .
C2 C3 1.377(5) .
C7 C8 1.381(5) .
C10 C9 1.383(5) .
C8 C9 1.377(5) .
O3 N3 1.250(4) .
N3 O1 1.232(4) .
N3 O2 1.256(4) .
O2 Ag2 2.300(2) 1_545
O4 N4 1.216(7) .
N4 O5 1.244(4) 2
O8 N5 1.243(4) .
O6 N5 1.258(4) .
N5 O7 1.238(4) .
