#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:09:42 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179679 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/01/7000155.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_7000155
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 B F4 N2 O'
_chemical_formula_weight         378.87
_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                 110.3550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0172(5)
_cell_length_b                   12.4067(8)
_cell_length_c                   13.2083(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1231.75(14)
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6505
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.375764
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2165
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0365
_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)+(0.0565P)²+1.4207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                1909
_reflns_number_total             2165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510569b.txt
_cod_data_source_block           Compound(3)
_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               7000155
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 0.34498(5) -0.07805(3) 0.05843(3) 0.04891(17) Uani 1 1 d . . .
N1 N 0.1984(5) 0.0718(3) 0.0457(3) 0.0376(8) Uani 1 1 d . . .
N2 N 0.5138(5) 0.2743(3) 0.4409(3) 0.0383(7) Uani 1 1 d . . .
O1 O 0.2819(5) -0.0347(2) 0.2416(2) 0.0483(8) Uani 1 1 d . . .
C1 C 0.1110(6) 0.1163(4) -0.0510(3) 0.0431(10) Uani 1 1 d . . .
H1A H 0.1177 0.0831 -0.1126 0.052 Uiso 1 1 calc R . .
C2 C 0.0117(6) 0.2093(4) -0.0625(4) 0.0473(11) Uani 1 1 d . . .
H2A H -0.0489 0.2371 -0.1309 0.057 Uiso 1 1 calc R . .
C3 C 0.0031(6) 0.2605(4) 0.0277(4) 0.0493(11) Uani 1 1 d . . .
H3A H -0.0615 0.3239 0.0217 0.059 Uiso 1 1 calc R . .
C4 C 0.0929(6) 0.2154(4) 0.1279(3) 0.0422(9) Uani 1 1 d . . .
H4A H 0.0891 0.2482 0.1903 0.051 Uiso 1 1 calc R . .
C5 C 0.1878(5) 0.1216(3) 0.1344(3) 0.0344(8) Uani 1 1 d . . .
C6 C 0.2711(5) 0.0628(3) 0.2398(3) 0.0361(9) Uani 1 1 d . . .
C7 C 0.4312(5) 0.2225(3) 0.3479(3) 0.0364(9) Uani 1 1 d . . .
H7A H 0.4347 0.2525 0.2841 0.044 Uiso 1 1 calc R . .
C8 C 0.3407(5) 0.1261(3) 0.3426(3) 0.0340(8) Uani 1 1 d . . .
C9 C 0.3295(6) 0.0837(3) 0.4370(3) 0.0383(9) Uani 1 1 d . . .
H9A H 0.2678 0.0200 0.4358 0.046 Uiso 1 1 calc R . .
C10 C 0.4120(6) 0.1380(3) 0.5335(3) 0.0420(10) Uani 1 1 d . . .
H10A H 0.4049 0.1118 0.5979 0.050 Uiso 1 1 calc R . .
C11 C 0.5042(6) 0.2308(4) 0.5322(3) 0.0414(9) Uani 1 1 d . . .
H11A H 0.5628 0.2653 0.5974 0.050 Uiso 1 1 calc R . .
B1 B 0.2248(6) 0.5386(3) 0.2249(3) 0.0467(12) Uani 1 1 d D . .
F1 F 0.2585(18) 0.5759(12) 0.1413(10) 0.168(10) Uani 0.50 1 d PD A 1
F2 F 0.3420(16) 0.4674(14) 0.2770(14) 0.176(10) Uani 0.50 1 d PD A 1
F3 F 0.0645(13) 0.4905(14) 0.1926(12) 0.171(6) Uani 0.50 1 d PD A 1
F4 F 0.213(3) 0.6204(11) 0.2855(13) 0.257(13) Uani 0.50 1 d PD A 1
F1' F 0.2219(18) 0.5570(8) 0.1243(5) 0.114(6) Uani 0.50 1 d PD A 2
F2' F 0.2493(19) 0.4343(5) 0.2416(9) 0.097(4) Uani 0.50 1 d PD A 2
F3' F 0.0865(11) 0.5737(9) 0.2436(9) 0.099(3) Uani 0.50 1 d PD A 2
F4' F 0.3700(12) 0.5855(12) 0.2923(10) 0.161(6) 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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 176.01(13) 2_645 . ?
C1 N1 C5 117.8(4) . . ?
C1 N1 Ag1 120.9(3) . . ?
C5 N1 Ag1 121.2(3) . . ?
C7 N2 C11 117.7(4) . . ?
C7 N2 Ag1 120.2(3) . 2_655 ?
C11 N2 Ag1 122.1(3) . 2_655 ?
N1 C1 C2 122.6(4) . . ?
C3 C2 C1 119.5(4) . . ?
C2 C3 C4 118.4(4) . . ?
C5 C4 C3 119.6(4) . . ?
N1 C5 C4 122.1(4) . . ?
N1 C5 C6 116.0(3) . . ?
C4 C5 C6 121.7(4) . . ?
O1 C6 C8 120.3(4) . . ?
O1 C6 C5 120.5(4) . . ?
C8 C6 C5 119.3(3) . . ?
N2 C7 C8 122.9(4) . . ?
C9 C8 C7 118.6(4) . . ?
C9 C8 C6 119.8(4) . . ?
C7 C8 C6 121.4(3) . . ?
C8 C9 C10 118.9(4) . . ?
C11 C10 C9 118.8(4) . . ?
N2 C11 C10 123.1(4) . . ?
F3' B1 F2 129.7(8) . . ?
F3' B1 F1 119.0(7) . . ?
F2 B1 F1 111.3(7) . . ?
F3' B1 F2' 112.8(6) . . ?
F2 B1 F2' 37.3(8) . . ?
F1 B1 F2' 115.2(9) . . ?
F3' B1 F4 51.5(8) . . ?
F2 B1 F4 113.2(13) . . ?
F1 B1 F4 108.6(7) . . ?
F2' B1 F4 134.0(10) . . ?
F3' B1 F4' 109.5(6) . . ?
F2 B1 F4' 68.8(10) . . ?
F1 B1 F4' 91.2(10) . . ?
F2' B1 F4' 105.9(9) . . ?
F4 B1 F4' 59.0(8) . . ?
F3' B1 F1' 114.3(7) . . ?
F2 B1 F1' 113.6(10) . . ?
F1 B1 F1' 16.5(10) . . ?
F2' B1 F1' 106.5(5) . . ?
F4 B1 F1' 119.4(10) . . ?
F4' B1 F1' 107.4(6) . . ?
F3' B1 F3 54.6(7) . . ?
F2 B1 F3 107.6(7) . . ?
F1 B1 F3 110.1(9) . . ?
F2' B1 F3 71.8(8) . . ?
F4 B1 F3 105.8(7) . . ?
F4' B1 F3 157.6(9) . . ?
F1' B1 F3 94.3(9) . . ?
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 2.152(3) 2_645 ?
Ag1 N1 2.174(3) . ?
N1 C1 1.343(6) . ?
N1 C5 1.353(5) . ?
N2 C7 1.339(5) . ?
N2 C11 1.348(5) . ?
N2 Ag1 2.152(3) 2_655 ?
O1 C6 1.212(5) . ?
C1 C2 1.380(7) . ?
C2 C3 1.374(7) . ?
C3 C4 1.385(6) . ?
C4 C5 1.377(6) . ?
C5 C6 1.507(6) . ?
C6 C8 1.499(6) . ?
C7 C8 1.388(6) . ?
C8 C9 1.385(6) . ?
C9 C10 1.389(6) . ?
C10 C11 1.372(6) . ?
B1 F3' 1.293(6) . ?
B1 F2 1.299(7) . ?
B1 F1 1.309(7) . ?
B1 F2' 1.316(6) . ?
B1 F4 1.316(7) . ?
B1 F4' 1.329(6) . ?
B1 F1' 1.340(6) . ?
B1 F3 1.344(7) . ?
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 6(2) 2_645 . . . ?
N2 Ag1 N1 C5 -175.6(17) 2_645 . . . ?
C5 N1 C1 C2 -0.3(6) . . . . ?
Ag1 N1 C1 C2 177.8(3) . . . . ?
N1 C1 C2 C3 1.2(7) . . . . ?
C1 C2 C3 C4 -1.1(7) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C1 N1 C5 C4 -0.6(6) . . . . ?
Ag1 N1 C5 C4 -178.7(3) . . . . ?
C1 N1 C5 C6 173.7(4) . . . . ?
Ag1 N1 C5 C6 -4.5(5) . . . . ?
C3 C4 C5 N1 0.7(6) . . . . ?
C3 C4 C5 C6 -173.2(4) . . . . ?
N1 C5 C6 O1 -27.7(6) . . . . ?
C4 C5 C6 O1 146.6(4) . . . . ?
N1 C5 C6 C8 152.3(4) . . . . ?
C4 C5 C6 C8 -33.4(6) . . . . ?
C11 N2 C7 C8 -1.3(6) . . . . ?
Ag1 N2 C7 C8 178.8(3) 2_655 . . . ?
N2 C7 C8 C9 2.5(6) . . . . ?
N2 C7 C8 C6 -171.6(4) . . . . ?
O1 C6 C8 C9 -34.2(6) . . . . ?
C5 C6 C8 C9 145.9(4) . . . . ?
O1 C6 C8 C7 139.9(4) . . . . ?
C5 C6 C8 C7 -40.1(5) . . . . ?
C7 C8 C9 C10 -1.3(6) . . . . ?
C6 C8 C9 C10 173.0(4) . . . . ?
C8 C9 C10 C11 -1.0(6) . . . . ?
C7 N2 C11 C10 -1.1(6) . . . . ?
Ag1 N2 C11 C10 178.7(3) 2_655 . . . ?
C9 C10 C11 N2 2.3(7) . . . . ?
