#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:06:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179313 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/10/4321063.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_4321063
loop_
_publ_author_name
'Sanjib Ganguly'
'Surajit Chattopadhyay'
'Chittaranjan Sinha'
'Animesh Chakravorty'
_publ_section_title
;
 Synthesis and Structure of Dimeric Silver Azooximates. Hydrogen Bonding
 and Nonbonded Ag...Ag Interaction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2954
_journal_page_last               2956
_journal_paper_doi               10.1021/ic000056u
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C24 H26 Ag N9 O3'
_chemical_formula_weight         596.41
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.88(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.038(3)
_cell_length_b                   10.331(3)
_cell_length_c                   22.003(7)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     2732.9(14)
_computing_cell_refinement       'Siemens Shelxtl-Plus, (Sheldrick, 1990)'
_computing_data_collection       'Siemens Shelxtl-Plus, (Sheldrick, 1990)'
_computing_data_reduction        'Siemens Shelxtl-Plus, (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL V-5.03 (Sheldrick, 1994)'
_computing_publication_material  'SHELXTL V-5.03 (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXTL V-5.03 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL V-5.03 (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       '/w scan'
_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    0.0523
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6537
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.8140
_exptl_absorpt_correction_T_min  0.9370
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       Parallelopiped
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   1.220
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_restrained_S_obs      1.220
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_obs          0.0500
_refine_ls_shift/esd_max         -0.014
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0505P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1147
_refine_ls_wR_factor_obs         0.1028
_reflns_number_observed          3599
_reflns_number_total             6229
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000056u_1.cif
_cod_data_source_block           '[Ag(MeL)(HMeL)2]2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2732.8(13)
_cod_database_code               4321063
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ag Ag 0.06530(3) 0.40396(3) 0.057283(15) 0.06274(13) Uani 1 d . .
O1 O 0.1372(2) 0.6942(2) 0.03817(11) 0.0572(7) Uani 1 d . .
O2 O -0.0260(2) 0.6815(2) 0.10841(12) 0.0639(8) Uani 1 d . .
O3 O -0.0742(2) 0.1367(2) 0.04006(12) 0.0626(7) Uani 1 d . .
N1 N 0.1652(3) 0.5718(2) 0.02412(13) 0.0499(7) Uani 1 d . .
N2 N 0.2699(3) 0.4251(3) -0.01961(14) 0.0549(8) Uani 1 d . .
N3 N 0.3486(3) 0.4024(3) -0.0535(2) 0.0718(10) Uani 1 d . .
N4 N -0.0365(3) 0.5516(3) 0.11955(14) 0.0540(8) Uani 1 d . .
N5 N -0.1059(3) 0.3925(3) 0.17545(14) 0.0563(8) Uani 1 d . .
N6 N -0.1536(3) 0.3658(3) 0.22317(15) 0.0602(9) Uani 1 d . .
N7 N 0.0236(3) 0.1935(3) 0.06030(13) 0.0524(8) Uani 1 d . .
N8 N 0.1853(3) 0.1898(3) 0.11067(14) 0.0564(8) Uani 1 d . .
N9 N 0.2558(3) 0.1257(3) 0.1423(2) 0.0620(9) Uani 1 d . .
C1 C 0.3163(4) 0.6627(4) -0.0357(3) 0.093(2) Uani 1 d . .
H1A H 0.3734(4) 0.6260(4) -0.0592(3) 0.140 Uiso 1 calc R .
H1B H 0.3497(4) 0.7136(4) -0.0031(3) 0.140 Uiso 1 calc R .
H1C H 0.2690(4) 0.7168(4) -0.0613(3) 0.140 Uiso 1 calc R .
C2 C 0.2487(3) 0.5564(3) -0.0098(2) 0.0517(9) Uani 1 d . .
C3 C 0.3686(4) 0.2672(4) -0.0621(2) 0.0702(12) Uani 1 d . .
C4 C 0.3019(5) 0.1702(4) -0.0424(2) 0.087(2) Uani 1 d . .
H4A H 0.2375(5) 0.1899(4) -0.0226(2) 0.105 Uiso 1 calc R .
C5 C 0.3306(5) 0.0439(5) -0.0521(3) 0.114(2) Uani 1 d . .
H5B H 0.2859(5) -0.0223(5) -0.0384(3) 0.137 Uiso 1 calc R .
C6 C 0.4244(6) 0.0141(5) -0.0817(3) 0.124(2) Uani 1 d . .
C7 C 0.4903(6) 0.1087(6) -0.1008(4) 0.142(3) Uani 1 d . .
H7A H 0.5545(6) 0.0879(6) -0.1204(4) 0.170 Uiso 1 calc R .
C8 C 0.4634(5) 0.2377(5) -0.0915(3) 0.128(2) Uani 1 d . .
H8B H 0.5091(5) 0.3033(5) -0.1050(3) 0.153 Uiso 1 calc R .
C9 C -0.1461(5) 0.6269(4) 0.2040(2) 0.088(2) Uani 1 d . .
H9B H -0.1861(5) 0.5851(4) 0.2351(2) 0.132 Uiso 1 calc R .
H9C H -0.1963(5) 0.6796(4) 0.1793(2) 0.132 Uiso 1 calc R .
H9D H -0.0886(5) 0.6804(4) 0.2225(2) 0.132 Uiso 1 calc R .
C10 C -0.0956(3) 0.5277(3) 0.1653(2) 0.0537(10) Uani 1 d . .
C11 C -0.1669(3) 0.2311(4) 0.2344(2) 0.0595(10) Uani 1 d . .
C12 C -0.1994(4) 0.1990(4) 0.2916(2) 0.0707(13) Uani 1 d . .
C13 C -0.2157(4) 0.0711(5) 0.3066(2) 0.084(2) Uani 1 d . .
C14 C -0.2043(4) -0.0237(5) 0.2640(3) 0.092(2) Uani 1 d . .
H14A H -0.2158(4) -0.1099(5) 0.2740(3) 0.111 Uiso 1 calc R .
C15 C -0.1756(5) 0.0093(5) 0.2063(3) 0.107(2) Uani 1 d . .
C16 C -0.1561(5) 0.1358(4) 0.1912(2) 0.087(2) Uani 1 d . .
H16A H -0.1357(5) 0.1570(4) 0.1523(2) 0.104 Uiso 1 calc R .
C17 C 0.0721(4) -0.0192(3) 0.1061(2) 0.0745(13) Uani 1 d . .
H17A H 0.1347(4) -0.0509(3) 0.1304(2) 0.112 Uiso 1 calc R .
H17B H 0.0647(4) -0.0679(3) 0.0689(2) 0.112 Uiso 1 calc R .
H17C H 0.0057(4) -0.0286(3) 0.1281(2) 0.112 Uiso 1 calc R .
C18 C 0.0893(4) 0.1193(3) 0.0918(2) 0.0544(10) Uani 1 d . .
C19 C 0.3541(4) 0.1970(4) 0.1592(2) 0.0615(11) Uani 1 d . .
C20 C 0.4195(5) 0.1463(5) 0.2062(2) 0.0841(14) Uani 1 d . .
C21 C 0.5159(5) 0.2074(7) 0.2266(3) 0.103(2) Uani 1 d . .
H21A H 0.5593(5) 0.1734(7) 0.2589(3) 0.124 Uiso 1 calc R .
C22 C 0.5471(5) 0.3202(6) 0.1982(3) 0.102(2) Uani 1 d . .
H22A H 0.6124(5) 0.3619(6) 0.2115(3) 0.122 Uiso 1 calc R .
C23 C 0.4836(5) 0.3707(5) 0.1514(3) 0.088(2) Uani 1 d . .
C24 C 0.3860(4) 0.3088(4) 0.1309(2) 0.0746(13) Uani 1 d . .
H24A H 0.3427(4) 0.3428(4) 0.0985(2) 0.090 Uiso 1 calc R .
H12 H -0.2030 0.2620 0.3296 0.050 Uiso 1 d . .
H2 H 0.0331 0.7010 0.0813 0.050 Uiso 1 d . .
H13 H -0.2377 0.0218 0.3483 0.050 Uiso 1 d . .
H3 H -0.0996 0.2200 0.0182 0.050 Uiso 1 d . .
H15 H -0.1754 -0.0780 0.1779 0.050 Uiso 1 d . .
H23 H 0.4999 0.4615 0.1304 0.050 Uiso 1 d . .
H6 H 0.4350 -0.0811 -0.0852 0.050 Uiso 1 d . .
H20 H 0.4023 0.0625 0.2182 0.050 Uiso 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
_geom_angle_publ_flag
N7 Ag N1 152.08(11) . . ?
N7 Ag N4 118.35(11) . . ?
N1 Ag N4 89.55(11) . . ?
C2 N1 O1 117.3(3) . . ?
C2 N1 Ag 122.5(2) . . ?
O1 N1 Ag 120.2(2) . . ?
N3 N2 C2 114.9(3) . . ?
N2 N3 C3 113.4(3) . . ?
C10 N4 O2 112.8(3) . . ?
C10 N4 Ag 129.6(2) . . ?
O2 N4 Ag 117.5(2) . . ?
N6 N5 C10 113.3(3) . . ?
N5 N6 C11 114.9(3) . . ?
C18 N7 O3 114.6(3) . . ?
C18 N7 Ag 117.7(3) . . ?
O3 N7 Ag 126.8(2) . . ?
N9 N8 C18 114.2(3) . . ?
N8 N9 C19 113.6(3) . . ?
N1 C2 N2 111.2(3) . . ?
N1 C2 C1 125.7(3) . . ?
N2 C2 C1 123.1(4) . . ?
C4 C3 C8 120.1(4) . . ?
C4 C3 N3 124.6(4) . . ?
C8 C3 N3 115.3(4) . . ?
C3 C4 C5 119.4(5) . . ?
C6 C5 C4 120.7(5) . . ?
C7 C6 C5 120.1(5) . . ?
C6 C7 C8 120.6(5) . . ?
C3 C8 C7 119.1(5) . . ?
N4 C10 N5 111.5(3) . . ?
N4 C10 C9 125.2(3) . . ?
N5 C10 C9 123.3(3) . . ?
C12 C11 C16 119.9(4) . . ?
C12 C11 N6 115.6(4) . . ?
C16 C11 N6 124.3(4) . . ?
C11 C12 C13 120.1(4) . . ?
C14 C13 C12 120.0(4) . . ?
C13 C14 C15 119.6(4) . . ?
C16 C15 C14 120.9(5) . . ?
C15 C16 C11 119.4(4) . . ?
N7 C18 N8 109.0(3) . . ?
N7 C18 C17 127.1(4) . . ?
N8 C18 C17 123.9(4) . . ?
C20 C19 C24 120.0(5) . . ?
C20 C19 N9 115.9(4) . . ?
C24 C19 N9 124.2(4) . . ?
C19 C20 C21 120.8(5) . . ?
C20 C21 C22 119.0(6) . . ?
C23 C22 C21 120.7(6) . . ?
C22 C23 C24 120.2(5) . . ?
C19 C24 C23 119.3(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag N7 2.233(3) . ?
Ag N1 2.252(3) . ?
Ag N4 2.423(3) . ?
O1 N1 1.349(3) . ?
O2 N4 1.371(4) . ?
O3 N7 1.369(4) . ?
N1 C2 1.292(5) . ?
N2 N3 1.257(4) . ?
N2 C2 1.400(4) . ?
N3 C3 1.432(5) . ?
N4 C10 1.286(4) . ?
N5 N6 1.253(4) . ?
N5 C10 1.421(4) . ?
N6 C11 1.424(5) . ?
N7 C18 1.280(5) . ?
N8 N9 1.258(4) . ?
N8 C18 1.411(5) . ?
N9 C19 1.428(5) . ?
C1 C2 1.496(5) . ?
C3 C4 1.368(6) . ?
C3 C8 1.374(7) . ?
C4 C5 1.370(6) . ?
C5 C6 1.366(7) . ?
C6 C7 1.339(8) . ?
C7 C8 1.389(7) . ?
C9 C10 1.481(5) . ?
C11 C12 1.377(5) . ?
C11 C16 1.378(6) . ?
C12 C13 1.378(6) . ?
C13 C14 1.368(7) . ?
C14 C15 1.376(7) . ?
C15 C16 1.371(6) . ?
C17 C18 1.482(5) . ?
C19 C20 1.372(6) . ?
C19 C24 1.376(6) . ?
C20 C21 1.376(7) . ?
C21 C22 1.382(8) . ?
C22 C23 1.357(8) . ?
C23 C24 1.393(7) . ?
