#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/56/4505696.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_4505696
loop_
_publ_author_name
'Patra, Goutam Kumar'
'Goldberg, Israel'
_publ_section_title
;
 Supramolecular Design of Coordination Complexes of Silver(I) with
 Polyimine Ligands:  Synthesis, Materials Characterization, and
 Structure of New Polymeric and Oligomeric Materials
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              321
_journal_paper_doi               10.1021/cg034011q
_journal_volume                  3
_journal_year                    2003
_chemical_formula_moiety         '(C17 H20 N4), 1.5(Ag Cl O4)'
_chemical_formula_sum            'C17 H20 Ag1.5 Cl1.5 N4 O6'
_chemical_formula_weight         591.35
_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                 98.5490(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.3610(5)
_cell_length_b                   12.9980(4)
_cell_length_c                   15.5010(7)
_cell_measurement_reflns_used    3258
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      1.86
_cell_volume                     4056.8(2)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF-96
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.7 deg. Phi 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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27004
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.703
_exptl_absorpt_correction_T_max  0.7269
_exptl_absorpt_correction_T_min  0.6290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunks
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.738
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.119
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0545P)²+76.2151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                3258
_reflns_number_total             4713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg034011qsi20030205_060328.cif
_cod_data_source_block           Complex-5a
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C17 H20 Ag1.50 Cl1.50 N4 O6'
_cod_database_code               4505696
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 0.31874(3) 0.02801(4) 0.03474(4) 0.0410(2) Uani 1 1 d .
Ag2 Ag 0.00188(7) -0.01369(12) 0.02815(9) 0.0546(4) Uani 0.50 1 d P
Cl1 Cl 0.33135(9) 0.05246(15) 0.31879(12) 0.0412(4) Uani 1 1 d .
Cl2 Cl 0.0000 0.0814(2) 0.2500 0.0518(7) Uani 1 2 d S
O1 O 0.3317(4) 0.1216(7) 0.3885(5) 0.088(2) Uani 1 1 d .
O2 O 0.3594(4) -0.0427(5) 0.3507(5) 0.077(2) Uani 1 1 d .
O3 O 0.3700(4) 0.0925(7) 0.2581(4) 0.083(2) Uani 1 1 d .
O4 O 0.2673(3) 0.0348(6) 0.2719(7) 0.095(3) Uani 1 1 d .
O5 O -0.0390(6) 0.0195(13) 0.1975(7) 0.183(7) Uani 1 1 d .
O6 O 0.0323(6) 0.1412(7) 0.1948(8) 0.137(4) Uani 1 1 d .
N1 N 0.2751(3) 0.3849(4) 0.0037(4) 0.0338(13) Uani 1 1 d .
C2 C 0.2990 0.3663(8) 0.0920 0.087(4) Uani 1 1 d .
H2 H 0.2803 0.4014 0.1363 0.104 Uiso 1 1 calc R
C3 C 0.3486(6) 0.2982(10) 0.1134(7) 0.089(4) Uani 1 1 d .
H3 H 0.3606 0.2809 0.1732 0.107 Uiso 1 1 calc R
C4 C 0.3822(3) 0.2533(5) 0.0552(5) 0.0340(16) Uani 1 1 d .
C5 C 0.3635(5) 0.2773(11) -0.0293(6) 0.085(4) Uani 1 1 d .
H5 H 0.3869 0.2501 -0.0727 0.102 Uiso 1 1 calc R
C6 C 0.3093(5) 0.3424(9) -0.0525(6) 0.067(3) Uani 1 1 d .
H6 H 0.2962 0.3569 -0.1127 0.081 Uiso 1 1 calc R
C7 C 0.4374(4) 0.1796(6) 0.0864(5) 0.0416(18) Uani 1 1 d .
C8 C 0.5009(5) 0.2247(10) 0.1286(12) 0.134(7) Uani 1 1 d .
H8A H 0.4920 0.2774 0.1706 0.201 Uiso 1 1 calc R
H8B H 0.5240 0.2561 0.0841 0.201 Uiso 1 1 calc R
H8C H 0.5288 0.1706 0.1591 0.201 Uiso 1 1 calc R
N9 N 0.4249(3) 0.0842(5) 0.0774(4) 0.0326(13) Uani 1 1 d .
C10 C 0.4768(4) 0.0094(6) 0.1102(5) 0.0365(16) Uani 1 1 d .
H10A H 0.4888 0.0188 0.1740 0.044 Uiso 1 1 calc R
H10B H 0.5169 0.0242 0.0831 0.044 Uiso 1 1 calc R
C11 C 0.4569(4) -0.1016(6) 0.0921(5) 0.0434(18) Uani 1 1 d .
H11A H 0.4976 -0.1443 0.1013 0.052 Uiso 1 1 calc R
H11B H 0.4376 -0.1076 0.0298 0.052 Uiso 1 1 calc R
C12 C 0.4074(4) -0.1464(6) 0.1469(5) 0.047(2) Uani 1 1 d .
H12A H 0.4127 -0.2220 0.1497 0.056 Uiso 1 1 calc R
H12B H 0.4176 -0.1193 0.2071 0.056 Uiso 1 1 calc R
N13 N 0.3380(3) -0.1216(5) 0.1118(4) 0.0369(14) Uani 1 1 d .
C14 C 0.2913(5) -0.1642(6) 0.1454(5) 0.048(2) Uani 1 1 d .
C15 C 0.3024(6) -0.2396(9) 0.2213(6) 0.082(4) Uani 1 1 d .
H15A H 0.3256 -0.3006 0.2040 0.123 Uiso 1 1 calc R
H15B H 0.2594 -0.2600 0.2372 0.123 Uiso 1 1 calc R
H15C H 0.3293 -0.2068 0.2714 0.123 Uiso 1 1 calc R
C16 C 0.2225(4) -0.1365(7) 0.1093(6) 0.052(2) Uani 1 1 d .
C17 C 0.1759(6) -0.1063(12) 0.1619(8) 0.104(5) Uani 1 1 d .
H17 H 0.1874 -0.1097 0.2235 0.124 Uiso 1 1 calc R
C18 C 0.1145(7) -0.0722(15) 0.1273(13) 0.138(8) Uani 1 1 d .
H18 H 0.0849 -0.0504 0.1657 0.166 Uiso 1 1 calc R
N19 N 0.0940(4) -0.0681(9) 0.0412(10) 0.108(5) Uani 1 1 d .
C20 C 0.1360(5) -0.0996(7) -0.0099(8) 0.071(3) Uani 1 1 d .
H20 H 0.1217 -0.1001 -0.0711 0.085 Uiso 1 1 calc R
C21 C 0.1996(4) -0.1319(6) 0.0207(6) 0.049(2) Uani 1 1 d .
H21 H 0.2283 -0.1513 -0.0196 0.059 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'
Cl Cl 0.1484 0.1585 '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 N9 130.8(2) 7 .
N1 Ag1 N13 130.3(2) 7 .
N9 Ag1 N13 92.3(2) . .
Ag2 Ag2 N19 100.1(5) 5 .
Ag2 Ag2 N19 56.7(4) 5 5
N19 Ag2 N19 156.84(17) . 5
Ag2 Ag2 C18 126.1(4) 5 .
N19 Ag2 C18 28.9(4) . .
N19 Ag2 C18 168.3(4) 5 .
O1 Cl1 O3 109.7(5) . .
O1 Cl1 O2 109.5(5) . .
O3 Cl1 O2 108.6(5) . .
O1 Cl1 O4 113.5(5) . .
O3 Cl1 O4 106.3(5) . .
O2 Cl1 O4 109.3(4) . .
O5 Cl2 O5 105.0(16) . 2
O5 Cl2 O6 104.9(8) . .
O5 Cl2 O6 115.0(8) 2 .
O5 Cl2 O6 115.0(8) . 2
O5 Cl2 O6 104.9(8) 2 2
O6 Cl2 O6 112.0(9) . 2
C6 N1 C2 115.6(6) . .
C6 N1 Ag1 123.7(5) . 7
C2 N1 Ag1 120.6(4) . 7
C3 C2 N1 119.5(6) . .
C3 C2 H2 120.3 . .
N1 C2 H2 120.2 . .
C4 C3 C2 123.9(8) . .
C4 C3 H3 118.0 . .
C2 C3 H3 118.0 . .
C3 C4 C5 117.0(8) . .
C3 C4 C7 119.5(7) . .
C5 C4 C7 123.6(7) . .
C4 C5 C6 119.4(8) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
N1 C6 C5 124.1(8) . .
N1 C6 H6 118.0 . .
C5 C6 H6 117.9 . .
N9 C7 C8 125.6(8) . .
N9 C7 C4 117.4(7) . .
C8 C7 C4 116.9(7) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 N9 C10 119.1(6) . .
C7 N9 Ag1 120.6(5) . .
C10 N9 Ag1 119.3(5) . .
N9 C10 C11 114.1(6) . .
N9 C10 H10A 108.7 . .
C11 C10 H10A 108.7 . .
N9 C10 H10B 108.7 . .
C11 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
C10 C11 C12 116.1(6) . .
C10 C11 H11A 108.3 . .
C12 C11 H11A 108.3 . .
C10 C11 H11B 108.2 . .
C12 C11 H11B 108.2 . .
H11A C11 H11B 107.4 . .
N13 C12 C11 112.8(6) . .
N13 C12 H12A 109.0 . .
C11 C12 H12A 109.0 . .
N13 C12 H12B 109.0 . .
C11 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
C14 N13 C12 119.1(7) . .
C14 N13 Ag1 120.2(6) . .
C12 N13 Ag1 117.4(5) . .
N13 C14 C16 117.5(7) . .
N13 C14 C15 124.1(9) . .
C16 C14 C15 118.4(8) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C16 C17 114.1(10) . .
C21 C16 C14 123.3(8) . .
C17 C16 C14 122.4(9) . .
C18 C17 C16 121.8(13) . .
C18 C17 H17 119.1 . .
C16 C17 H17 119.1 . .
N19 C18 C17 122.5(11) . .
N19 C18 Ag2 45.8(7) . .
C17 C18 Ag2 168.3(11) . .
N19 C18 H18 118.7 . .
C17 C18 H18 118.7 . .
Ag2 C18 H18 72.9 . .
C20 N19 C18 117.1(12) . .
C20 N19 Ag2 137.6(11) . .
C18 N19 Ag2 105.4(9) . .
C20 N19 Ag2 116.0(11) . 5
C18 N19 Ag2 126.2(9) . 5
Ag2 N19 Ag2 23.16(17) . 5
N19 C20 C21 123.4(12) . .
N19 C20 H20 118.3 . .
C21 C20 H20 118.3 . .
C20 C21 C16 121.1(9) . .
C20 C21 H21 119.5 . .
C16 C21 H21 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.224(6) 7
Ag1 N9 2.285(6) .
Ag1 N13 2.285(6) .
Ag2 Ag2 0.935(3) 5
Ag2 N19 1.987(10) .
Ag2 N19 2.340(12) 5
Ag2 C18 2.67(2) .
Cl1 O1 1.405(7) .
Cl1 O3 1.413(7) .
Cl1 O2 1.420(7) .
Cl1 O4 1.415(7) .
Cl2 O5 1.322(9) .
Cl2 O5 1.322(9) 2
Cl2 O6 1.392(8) .
Cl2 O6 1.392(8) 2
N1 C6 1.315(10) .
N1 C2 1.404(6) .
N1 Ag1 2.224(6) 7
C2 C3 1.347(11) .
C2 H2 0.9500 .
C3 C4 1.344(12) .
C3 H3 0.9500 .
C4 C5 1.344(12) .
C4 C7 1.501(10) .
C5 C6 1.395(13) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 N9 1.268(10) .
C7 C8 1.482(12) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
N9 C10 1.469(8) .
C10 C11 1.513(11) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.528(11) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N13 1.474(10) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
N13 C14 1.277(10) .
C14 C16 1.473(13) .
C14 C15 1.522(12) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C21 1.384(12) .
C16 C17 1.397(13) .
C17 C18 1.36(2) .
C17 H17 0.9500 .
C18 N19 1.34(2) .
C18 H18 0.9500 .
N19 C20 1.314(14) .
N19 Ag2 2.340(12) 5
C20 C21 1.377(13) .
C20 H20 0.9500 .
C21 H21 0.9500 .
