#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:09:42 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179679 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/01/7000156.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_7000156
loop_
_publ_author_name
'Chen, Xu-Dong'
'Mak, Thomas C. W.'
_publ_section_title
;
 Single-strand helical complexes constructed from
 2-pyridinyl-3-pyridinylmethanone: tuning the helical pitch length by
 variation of metal cation and/or counter anion.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3646
_journal_page_last               3652
_journal_paper_doi               10.1039/b510569b
_journal_year                    2005
_chemical_formula_sum            'C11 H8 Ag Cl N2 O5'
_chemical_formula_weight         391.51
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.047(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1126(9)
_cell_length_b                   12.5127(13)
_cell_length_c                   13.4177(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1271.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6706
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.785705
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Light-yellow
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.782
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2241
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0573
_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)+(0.0633P)²+4.6551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                1834
_reflns_number_total             2241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510569b.txt
_cod_data_source_block           Compound(4)
_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 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7000156
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_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 0.34785(9) -0.07870(5) 0.06310(5) 0.0551(3) Uani 1 1 d . . .
N1 N 0.2002(8) 0.0696(5) 0.0493(5) 0.0419(14) Uani 1 1 d . . .
N2 N 0.5134(8) 0.2740(5) 0.4386(5) 0.0409(13) Uani 1 1 d . . .
O1 O 0.2847(8) -0.0340(4) 0.2446(4) 0.0532(13) Uani 1 1 d . . .
C1 C 0.1119(11) 0.1136(7) -0.0458(6) 0.0506(19) Uani 1 1 d . . .
H1A H 0.1170 0.0802 -0.1066 0.061 Uiso 1 1 calc R . .
C2 C 0.0149(11) 0.2047(7) -0.0583(6) 0.0512(19) Uani 1 1 d . . .
H2A H -0.0463 0.2315 -0.1262 0.061 Uiso 1 1 calc R . .
C3 C 0.0081(11) 0.2558(7) 0.0285(7) 0.056(2) Uani 1 1 d . . .
H3A H -0.0550 0.3191 0.0216 0.068 Uiso 1 1 calc R . .
C4 C 0.0964(10) 0.2123(6) 0.1275(6) 0.0448(17) Uani 1 1 d . . .
H4A H 0.0919 0.2454 0.1885 0.054 Uiso 1 1 calc R . .
C5 C 0.1904(9) 0.1204(6) 0.1356(6) 0.0389(15) Uani 1 1 d . . .
C6 C 0.2736(9) 0.0633(6) 0.2418(6) 0.0400(16) Uani 1 1 d . . .
C7 C 0.4303(10) 0.2218(5) 0.3473(6) 0.0406(16) Uani 1 1 d . . .
H7A H 0.4315 0.2511 0.2839 0.049 Uiso 1 1 calc R . .
C8 C 0.3428(9) 0.1263(5) 0.3431(5) 0.0371(15) Uani 1 1 d . . .
C9 C 0.3335(10) 0.0859(6) 0.4361(6) 0.0469(18) Uani 1 1 d . . .
H9A H 0.2720 0.0229 0.4349 0.056 Uiso 1 1 calc R . .
C10 C 0.4154(11) 0.1388(6) 0.5311(7) 0.0506(19) Uani 1 1 d . . .
H10A H 0.4100 0.1128 0.5948 0.061 Uiso 1 1 calc R . .
C11 C 0.5072(10) 0.2334(6) 0.5286(6) 0.0475(18) Uani 1 1 d . . .
H11A H 0.5659 0.2689 0.5924 0.057 Uiso 1 1 calc R . .
Cl1 Cl 0.2236(2) 0.53880(15) 0.22689(16) 0.0485(5) Uani 1 1 d D . .
O2 O 0.221(4) 0.5589(17) 0.1245(11) 0.143(14) Uani 0.50 1 d PD A 1
O3 O 0.239(5) 0.4301(7) 0.241(2) 0.132(12) Uani 0.50 1 d PD A 1
O4 O 0.082(2) 0.5804(17) 0.244(2) 0.113(8) Uani 0.50 1 d PD A 1
O5 O 0.3788(19) 0.576(2) 0.3016(19) 0.217(18) Uani 0.50 1 d PD A 1
O2' O 0.268(4) 0.579(2) 0.146(2) 0.24(3) Uani 0.50 1 d PD A 2
O3' O 0.340(3) 0.457(2) 0.269(3) 0.20(2) Uani 0.50 1 d PD A 2
O4' O 0.060(2) 0.490(2) 0.196(2) 0.166(11) Uani 0.50 1 d PD A 2
O5' O 0.203(5) 0.6270(19) 0.282(3) 0.26(2) Uani 0.50 1 d PD A 2
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
N2 Ag1 N1 174.9(2) 2_645 . ?
C1 N1 C5 116.7(6) . . ?
C1 N1 Ag1 121.4(5) . . ?
C5 N1 Ag1 121.9(5) . . ?
C11 N2 C7 118.4(6) . . ?
C11 N2 Ag1 121.7(5) . 2_655 ?
C7 N2 Ag1 119.9(5) . 2_655 ?
N1 C1 C2 123.4(8) . . ?
C3 C2 C1 119.5(7) . . ?
C2 C3 C4 118.6(7) . . ?
C5 C4 C3 119.6(7) . . ?
N1 C5 C4 122.2(7) . . ?
N1 C5 C6 116.1(6) . . ?
C4 C5 C6 121.3(7) . . ?
O1 C6 C8 119.9(6) . . ?
O1 C6 C5 120.1(7) . . ?
C8 C6 C5 120.0(6) . . ?
N2 C7 C8 122.8(6) . . ?
C9 C8 C7 118.5(7) . . ?
C9 C8 C6 120.4(6) . . ?
C7 C8 C6 120.9(6) . . ?
C8 C9 C10 119.9(7) . . ?
C9 C10 C11 117.8(7) . . ?
N2 C11 C10 122.6(7) . . ?
O4 Cl1 O2' 118.5(13) . . ?
O4 Cl1 O3' 136.0(15) . . ?
O2' Cl1 O3' 105.4(12) . . ?
O4 Cl1 O5' 47.3(13) . . ?
O2' Cl1 O5' 104.3(12) . . ?
O3' Cl1 O5' 126(3) . . ?
O4 Cl1 O3 113.6(11) . . ?
O2' Cl1 O3 116.1(16) . . ?
O3' Cl1 O3 35.7(17) . . ?
O5' Cl1 O3 138.5(19) . . ?
O4 Cl1 O5 110.7(10) . . ?
O2' Cl1 O5 91(2) . . ?
O3' Cl1 O5 68.7(18) . . ?
O5' Cl1 O5 66.1(15) . . ?
O3 Cl1 O5 102.7(19) . . ?
O4 Cl1 O4' 55.6(12) . . ?
O2' Cl1 O4' 115(2) . . ?
O3' Cl1 O4' 104.1(11) . . ?
O5' Cl1 O4' 102.7(12) . . ?
O3 Cl1 O4' 68.8(14) . . ?
O5 Cl1 O4' 153.3(18) . . ?
O4 Cl1 O2 112.8(14) . . ?
O2' Cl1 O2 19(2) . . ?
O3' Cl1 O2 108(2) . . ?
O5' Cl1 O2 115(2) . . ?
O3 Cl1 O2 106.3(9) . . ?
O5 Cl1 O2 110.1(11) . . ?
O4' Cl1 O2 96.6(17) . . ?
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 N2 2.164(6) 2_645 ?
Ag1 N1 2.180(6) . ?
N1 C1 1.337(10) . ?
N1 C5 1.349(10) . ?
N2 C11 1.327(10) . ?
N2 C7 1.338(9) . ?
N2 Ag1 2.164(6) 2_655 ?
O1 C6 1.220(8) . ?
C1 C2 1.361(12) . ?
C2 C3 1.346(12) . ?
C3 C4 1.374(11) . ?
C4 C5 1.362(10) . ?
C5 C6 1.519(10) . ?
C6 C8 1.496(10) . ?
C7 C8 1.381(10) . ?
C8 C9 1.373(10) . ?
C9 C10 1.377(11) . ?
C10 C11 1.405(11) . ?
Cl1 O4 1.355(8) . ?
Cl1 O2' 1.364(8) . ?
Cl1 O3' 1.364(8) . ?
Cl1 O5' 1.370(9) . ?
Cl1 O3 1.372(8) . ?
Cl1 O5 1.378(8) . ?
Cl1 O4' 1.380(8) . ?
Cl1 O2 1.389(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ag1 N1 C1 -1(3) 2_645 . . . ?
N2 Ag1 N1 C5 178(2) 2_645 . . . ?
C5 N1 C1 C2 -0.3(11) . . . . ?
Ag1 N1 C1 C2 178.5(6) . . . . ?
N1 C1 C2 C3 1.3(13) . . . . ?
C1 C2 C3 C4 -1.7(12) . . . . ?
C2 C3 C4 C5 1.2(12) . . . . ?
C1 N1 C5 C4 -0.3(10) . . . . ?
Ag1 N1 C5 C4 -179.1(5) . . . . ?
C1 N1 C5 C6 173.3(6) . . . . ?
Ag1 N1 C5 C6 -5.5(8) . . . . ?
C3 C4 C5 N1 -0.2(11) . . . . ?
C3 C4 C5 C6 -173.4(7) . . . . ?
N1 C5 C6 O1 -27.0(10) . . . . ?
C4 C5 C6 O1 146.6(7) . . . . ?
N1 C5 C6 C8 152.6(6) . . . . ?
C4 C5 C6 C8 -33.7(10) . . . . ?
C11 N2 C7 C8 -1.8(10) . . . . ?
Ag1 N2 C7 C8 178.5(5) 2_655 . . . ?
N2 C7 C8 C9 3.2(10) . . . . ?
N2 C7 C8 C6 -171.4(6) . . . . ?
O1 C6 C8 C9 -33.9(10) . . . . ?
C5 C6 C8 C9 146.4(7) . . . . ?
O1 C6 C8 C7 140.6(7) . . . . ?
C5 C6 C8 C7 -39.1(9) . . . . ?
C7 C8 C9 C10 -2.1(10) . . . . ?
C6 C8 C9 C10 172.6(7) . . . . ?
C8 C9 C10 C11 -0.3(11) . . . . ?
C7 N2 C11 C10 -0.7(11) . . . . ?
Ag1 N2 C11 C10 178.9(6) 2_655 . . . ?
C9 C10 C11 N2 1.8(11) . . . . ?
