#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:08:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180062 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/08/7050825.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_7050825
loop_
_publ_author_name
'Dong, Guo'
'Cheng, He'
'Chun-Ying, Duan'
'Chun-Qi, Qian'
'Qing-Jin, Meng'
_publ_section_title
;
 The synthesis and structural characterisation of helical silver(i)
 complexes with short bis(pyridylimine) ligands
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              796
_journal_paper_doi               10.1039/b111661b
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C28 H28 Ag2 Cl2 N8 O8'
_chemical_formula_weight         891.22
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.29(3)
_cell_angle_beta                 104.04(3)
_cell_angle_gamma                107.57(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6444(17)
_cell_length_b                   13.663(3)
_cell_length_c                   14.079(3)
_cell_measurement_reflns_used    1576
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.26
_cell_measurement_theta_min      2.54
_cell_volume                     1532.4(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29405
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    1.518
_exptl_absorpt_correction_T_max  0.8591
_exptl_absorpt_correction_T_min  0.7378
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 1997'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0064(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0475P)²+0.8216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                4423
_reflns_number_total             5391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111661b.txt
_cod_data_source_block           complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1532.4(5)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7050825
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.76431(4) 0.08100(2) 0.26911(2) 0.04905(11) Uani 1 1 d . . .
Ag2 Ag 0.92662(4) 0.44968(2) 0.231396(19) 0.04672(11) Uani 1 1 d . . .
N1 N 0.4784(4) 0.0404(2) 0.21648(19) 0.0411(7) Uani 1 1 d . . .
N2 N 0.6907(4) 0.1936(2) 0.14975(19) 0.0401(6) Uani 1 1 d . . .
N3 N 0.8092(4) 0.2812(2) 0.13438(19) 0.0399(6) Uani 1 1 d . . .
N4 N 1.0735(3) 0.4450(2) 0.12586(18) 0.0378(6) Uani 1 1 d . . .
N5 N 1.0057(3) 0.0878(2) 0.37496(18) 0.0380(6) Uani 1 1 d . . .
N6 N 0.8865(4) 0.2499(2) 0.36644(19) 0.0387(6) Uani 1 1 d . . .
N7 N 0.8380(4) 0.3377(2) 0.34882(19) 0.0389(6) Uani 1 1 d . . .
N8 N 0.7266(3) 0.4945(2) 0.28420(19) 0.0395(6) Uani 1 1 d . . .
C1 C 0.3680(5) -0.0441(3) 0.2357(2) 0.0474(8) Uani 1 1 d . . .
H1A H 0.4093 -0.0915 0.2723 0.057 Uiso 1 1 calc R . .
C2 C 0.1967(5) -0.0654(3) 0.2045(3) 0.0508(9) Uani 1 1 d . . .
H2A H 0.1248 -0.1255 0.2197 0.061 Uiso 1 1 calc R . .
C3 C 0.1357(5) 0.0019(3) 0.1519(3) 0.0586(10) Uani 1 1 d . . .
H3A H 0.0206 -0.0097 0.1302 0.070 Uiso 1 1 calc R . .
C4 C 0.2481(5) 0.0887(3) 0.1308(3) 0.0536(9) Uani 1 1 d . . .
H4A H 0.2084 0.1363 0.0936 0.064 Uiso 1 1 calc R . .
C5 C 0.4180(4) 0.1065(3) 0.1638(2) 0.0387(7) Uani 1 1 d . . .
C6 C 0.5414(4) 0.1983(3) 0.1410(2) 0.0396(8) Uani 1 1 d . . .
C101 C 0.4855(5) 0.2882(3) 0.1080(3) 0.0472(8) Uani 1 1 d . . .
H10A H 0.5818 0.3480 0.1144 0.071 Uiso 1 1 calc R . .
H10B H 0.4164 0.3005 0.1479 0.071 Uiso 1 1 calc R . .
H10C H 0.4222 0.2741 0.0406 0.071 Uiso 1 1 calc R . .
C102 C 0.8423(5) 0.1726(3) 0.0161(3) 0.0603(11) Uani 1 1 d . . .
H10D H 0.7935 0.1168 0.0516 0.090 Uiso 1 1 calc R . .
H10E H 0.9409 0.1636 0.0023 0.090 Uiso 1 1 calc R . .
H10F H 0.7626 0.1732 -0.0446 0.090 Uiso 1 1 calc R . .
C7 C 0.8881(4) 0.2704(3) 0.0753(2) 0.0379(7) Uani 1 1 d . . .
C8 C 1.0282(4) 0.3616(2) 0.0654(2) 0.0347(7) Uani 1 1 d . . .
C9 C 1.1082(5) 0.3611(3) -0.0032(2) 0.0466(9) Uani 1 1 d . . .
H9A H 1.0758 0.3035 -0.0477 0.056 Uiso 1 1 calc R . .
C10 C 1.2405(5) 0.4464(3) -0.0090(3) 0.0540(10) Uani 1 1 d . . .
H10G H 1.2974 0.4450 -0.0570 0.065 Uiso 1 1 calc R . .
C11 C 1.2879(5) 0.5302(3) 0.0525(3) 0.0493(9) Uani 1 1 d . . .
H11A H 1.3773 0.5877 0.0494 0.059 Uiso 1 1 calc R . .
C12 C 1.2002(4) 0.5273(3) 0.1189(2) 0.0434(8) Uani 1 1 d . . .
H12A H 1.2284 0.5852 0.1623 0.052 Uiso 1 1 calc R . .
C13 C 1.0598(5) 0.0058(3) 0.3861(2) 0.0435(8) Uani 1 1 d . . .
H13A H 0.9982 -0.0532 0.3442 0.052 Uiso 1 1 calc R . .
C14 C 1.1966(5) 0.0029(3) 0.4535(3) 0.0503(9) Uani 1 1 d . . .
H14A H 1.2323 -0.0551 0.4571 0.060 Uiso 1 1 calc R . .
C15 C 1.2798(5) 0.0871(3) 0.5154(3) 0.0544(10) Uani 1 1 d . . .
H15A H 1.3742 0.0881 0.5647 0.065 Uiso 1 1 calc R . .
C16 C 1.2254(5) 0.1722(3) 0.5061(3) 0.0482(9) Uani 1 1 d . . .
H16A H 1.2836 0.2308 0.5492 0.058 Uiso 1 1 calc R . .
C17 C 1.0891(4) 0.1717(2) 0.4354(2) 0.0359(7) Uani 1 1 d . . .
C18 C 1.0291(4) 0.2635(2) 0.4223(2) 0.0354(7) Uani 1 1 d . . .
C103 C 1.1338(5) 0.3645(3) 0.4749(3) 0.0476(8) Uani 1 1 d . . .
H10H H 1.1096 0.4185 0.4366 0.071 Uiso 1 1 calc R . .
H10I H 1.2502 0.3704 0.4849 0.071 Uiso 1 1 calc R . .
H10J H 1.1095 0.3701 0.5374 0.071 Uiso 1 1 calc R . .
C104 C 0.5815(5) 0.2462(3) 0.3952(3) 0.0552(10) Uani 1 1 d . . .
H10K H 0.6172 0.1866 0.3910 0.083 Uiso 1 1 calc R . .
H10L H 0.4684 0.2320 0.3558 0.083 Uiso 1 1 calc R . .
H10M H 0.5862 0.2630 0.4624 0.083 Uiso 1 1 calc R . .
C19 C 0.6939(4) 0.3345(3) 0.3587(2) 0.0406(8) Uani 1 1 d . . .
C20 C 0.6431(4) 0.4275(3) 0.3349(2) 0.0386(7) Uani 1 1 d . . .
C21 C 0.5141(5) 0.4465(3) 0.3652(3) 0.0517(9) Uani 1 1 d . . .
H21A H 0.4536 0.3984 0.4001 0.062 Uiso 1 1 calc R . .
C22 C 0.4733(5) 0.5353(3) 0.3448(3) 0.0585(10) Uani 1 1 d . . .
H22A H 0.3862 0.5477 0.3656 0.070 Uiso 1 1 calc R . .
C23 C 0.5603(5) 0.6026(3) 0.2950(3) 0.0520(9) Uani 1 1 d . . .
H23A H 0.5364 0.6636 0.2802 0.062 Uiso 1 1 calc R . .
C24 C 0.6861(5) 0.5801(3) 0.2661(2) 0.0450(8) Uani 1 1 d . . .
H24A H 0.7475 0.6278 0.2315 0.054 Uiso 1 1 calc R . .
Cl1 Cl 0.66522(11) -0.16237(7) 0.14360(7) 0.0479(2) Uani 1 1 d . . .
O11 O 0.4971(4) -0.2229(3) 0.1206(3) 0.0945(11) Uani 1 1 d . . .
O12 O 0.7139(5) -0.1331(3) 0.2391(2) 0.0970(12) Uani 1 1 d . . .
O13 O 0.7633(5) -0.2208(3) 0.1220(3) 0.0971(12) Uani 1 1 d . . .
O14 O 0.6840(6) -0.0742(3) 0.0955(3) 0.1119(14) Uani 1 1 d . . .
Cl2 Cl 1.17039(12) 0.69672(6) 0.34904(7) 0.0471(2) Uani 1 1 d . . .
O21 O 1.3439(4) 0.7519(3) 0.3639(3) 0.0870(10) Uani 1 1 d . . .
O22 O 1.1519(4) 0.6054(2) 0.3964(3) 0.0757(9) Uani 1 1 d . . .
O23 O 1.0853(5) 0.7576(2) 0.3799(2) 0.0809(10) Uani 1 1 d . . .
O24 O 1.0979(5) 0.6685(3) 0.2537(2) 0.0873(10) 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'
Cl Cl 0.1484 0.1585 '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
N5 Ag1 N1 155.01(10) . . ?
N5 Ag1 N2 132.24(10) . . ?
N1 Ag1 N2 69.82(10) . . ?
N5 Ag1 N6 70.00(10) . . ?
N1 Ag1 N6 110.50(10) . . ?
N2 Ag1 N6 78.47(9) . . ?
N4 Ag2 N8 153.49(10) . . ?
N4 Ag2 N7 133.40(10) . . ?
N8 Ag2 N7 70.56(10) . . ?
N4 Ag2 N3 70.66(10) . . ?
N8 Ag2 N3 111.56(10) . . ?
N7 Ag2 N3 78.09(9) . . ?
C5 N1 C1 117.4(3) . . ?
C5 N1 Ag1 117.4(2) . . ?
C1 N1 Ag1 125.3(2) . . ?
C6 N2 N3 117.1(3) . . ?
C6 N2 Ag1 112.9(2) . . ?
N3 N2 Ag1 121.2(2) . . ?
C7 N3 N2 116.2(3) . . ?
C7 N3 Ag2 113.7(2) . . ?
N2 N3 Ag2 128.80(18) . . ?
C8 N4 C12 120.6(3) . . ?
C8 N4 Ag2 118.6(2) . . ?
C12 N4 Ag2 120.6(2) . . ?
C17 N5 C13 118.8(3) . . ?
C17 N5 Ag1 119.2(2) . . ?
C13 N5 Ag1 121.7(2) . . ?
C18 N6 N7 116.1(3) . . ?
C18 N6 Ag1 114.2(2) . . ?
N7 N6 Ag1 127.5(2) . . ?
C19 N7 N6 117.5(3) . . ?
C19 N7 Ag2 113.3(2) . . ?
N6 N7 Ag2 121.77(19) . . ?
C20 N8 C24 118.4(3) . . ?
C20 N8 Ag2 115.9(2) . . ?
C24 N8 Ag2 125.7(2) . . ?
N1 C1 C2 123.9(4) . . ?
C3 C2 C1 118.7(4) . . ?
C2 C3 C4 117.9(4) . . ?
C5 C4 C3 121.1(4) . . ?
N1 C5 C4 121.0(3) . . ?
N1 C5 C6 116.8(3) . . ?
C4 C5 C6 122.2(3) . . ?
N2 C6 C5 116.7(3) . . ?
N2 C6 C101 124.7(3) . . ?
C5 C6 C101 118.6(3) . . ?
N3 C7 C102 121.0(3) . . ?
N3 C7 C8 117.0(3) . . ?
C102 C7 C8 122.0(3) . . ?
N4 C8 C9 119.0(3) . . ?
N4 C8 C7 119.7(3) . . ?
C9 C8 C7 121.3(3) . . ?
C8 C9 C10 119.9(3) . . ?
C11 C10 C9 121.4(3) . . ?
C10 C11 C12 116.2(4) . . ?
C11 C12 N4 122.9(3) . . ?
N5 C13 C14 124.3(3) . . ?
C13 C14 C15 116.9(3) . . ?
C14 C15 C16 119.8(4) . . ?
C17 C16 C15 120.7(3) . . ?
N5 C17 C16 119.4(3) . . ?
N5 C17 C18 118.7(3) . . ?
C16 C17 C18 121.9(3) . . ?
N6 C18 C103 122.4(3) . . ?
N6 C18 C17 116.8(3) . . ?
C103 C18 C17 120.8(3) . . ?
N7 C19 C20 116.1(3) . . ?
N7 C19 C104 124.0(3) . . ?
C20 C19 C104 119.9(3) . . ?
N8 C20 C21 119.5(3) . . ?
N8 C20 C19 118.2(3) . . ?
C21 C20 C19 122.3(3) . . ?
C22 C21 C20 121.0(4) . . ?
C23 C22 C21 118.7(4) . . ?
C22 C23 C24 118.0(4) . . ?
N8 C24 C23 124.3(4) . . ?
O12 Cl1 O14 106.7(3) . . ?
O12 Cl1 O11 108.4(3) . . ?
O14 Cl1 O11 110.5(3) . . ?
O12 Cl1 O13 109.1(2) . . ?
O14 Cl1 O13 112.5(3) . . ?
O11 Cl1 O13 109.6(2) . . ?
O24 Cl2 O23 106.8(2) . . ?
O24 Cl2 O22 106.3(2) . . ?
O23 Cl2 O22 112.00(19) . . ?
O24 Cl2 O21 110.6(2) . . ?
O23 Cl2 O21 111.2(2) . . ?
O22 Cl2 O21 109.8(2) . . ?
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
Ag1 N5 2.226(3) . ?
Ag1 N1 2.290(3) . ?
Ag1 N2 2.386(3) . ?
Ag1 N6 2.473(3) . ?
Ag2 N4 2.188(3) . ?
Ag2 N8 2.275(3) . ?
Ag2 N7 2.365(3) . ?
Ag2 N3 2.466(3) . ?
N1 C5 1.320(4) . ?
N1 C1 1.334(4) . ?
N2 C6 1.288(4) . ?
N2 N3 1.378(4) . ?
N3 C7 1.230(4) . ?
N4 C8 1.318(4) . ?
N4 C12 1.335(4) . ?
N5 C17 1.324(4) . ?
N5 C13 1.335(4) . ?
N6 C18 1.250(4) . ?
N6 N7 1.389(4) . ?
N7 C19 1.275(4) . ?
N8 C20 1.313(4) . ?
N8 C24 1.328(4) . ?
C1 C2 1.376(5) . ?
C2 C3 1.335(6) . ?
C3 C4 1.374(6) . ?
C4 C5 1.373(5) . ?
C5 C6 1.476(5) . ?
C6 C101 1.487(5) . ?
C102 C7 1.466(5) . ?
C7 C8 1.486(5) . ?
C8 C9 1.319(4) . ?
C9 C10 1.383(5) . ?
C10 C11 1.329(5) . ?
C11 C12 1.333(5) . ?
C13 C14 1.335(5) . ?
C14 C15 1.337(5) . ?
C15 C16 1.376(5) . ?
C16 C17 1.343(5) . ?
C17 C18 1.491(5) . ?
C18 C103 1.477(5) . ?
C104 C19 1.484(5) . ?
C19 C20 1.481(5) . ?
C20 C21 1.378(5) . ?
C21 C22 1.375(5) . ?
C22 C23 1.322(6) . ?
C23 C24 1.363(5) . ?
Cl1 O12 1.328(3) . ?
Cl1 O14 1.371(3) . ?
Cl1 O11 1.394(3) . ?
Cl1 O13 1.407(3) . ?
Cl2 O24 1.336(3) . ?
Cl2 O23 1.393(3) . ?
Cl2 O22 1.402(3) . ?
Cl2 O21 1.424(3) . ?
