#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:04:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179950 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/45/7024569.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_7024569
loop_
_publ_author_name
'Yue, Nancy L. S.'
'Jennings, Michael C.'
'Puddephatt, Richard J.'
_publ_section_title
;
 Dynamic ring-opening polymerization of silver(I) complexes with
 bis(amidopyridine) ligands.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1273
_journal_page_last               1281
_journal_paper_doi               10.1039/b918615h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C27 H28 Ag Cl2 F3 N4 O4'
_chemical_formula_weight         708.30
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.884(2)
_cell_angle_beta                 77.113(3)
_cell_angle_gamma                74.065(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7192(4)
_cell_length_b                   12.2831(7)
_cell_length_c                   13.4164(7)
_cell_measurement_reflns_used    5443
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.76
_cell_volume                     1559.35(14)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/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  0.043
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16542
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.9785
_exptl_absorpt_correction_T_min  0.7355
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.03
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5443
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0442P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                4329
_reflns_number_total             5443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b918615h.txt
_cod_data_source_block           04082
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1559.35(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024569
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
Ag Ag 0.45388(2) 0.33454(2) -0.66143(2) 0.02762(11) Uani 1 1 d . . .
N1 N 0.3844(3) 0.4998(2) -0.7894(2) 0.0272(7) Uani 1 1 d . . .
C2 C 0.4645(3) 0.5555(3) -0.8741(3) 0.0351(9) Uani 1 1 d . . .
H2A H 0.5557 0.5218 -0.8781 0.042 Uiso 1 1 calc R . .
C3 C 0.4203(3) 0.6592(3) -0.9556(3) 0.0318(9) Uani 1 1 d . . .
H3A H 0.4810 0.6964 -1.0132 0.038 Uiso 1 1 calc R . .
C4 C 0.2878(3) 0.7094(3) -0.9539(3) 0.0241(8) Uani 1 1 d . . .
C5 C 0.2046(3) 0.6511(3) -0.8661(3) 0.0320(9) Uani 1 1 d . . .
H5A H 0.1128 0.6820 -0.8609 0.038 Uiso 1 1 calc R . .
C6 C 0.2557(3) 0.5493(3) -0.7879(3) 0.0334(9) Uani 1 1 d . . .
H6A H 0.1971 0.5112 -0.7288 0.040 Uiso 1 1 calc R . .
C7 C 0.2330(3) 0.8211(3) -1.0420(3) 0.0240(8) Uani 1 1 d . . .
H7A H 0.1696 0.8776 -1.0087 0.029 Uiso 1 1 calc R . .
H7B H 0.3048 0.8614 -1.0873 0.029 Uiso 1 1 calc R . .
N8 N 0.1677(2) 0.7917(2) -1.1104(2) 0.0240(6) Uani 1 1 d . . .
H8A H 0.0816 0.8083 -1.1039 0.029 Uiso 1 1 calc R . .
C9 C 0.2370(3) 0.7400(3) -1.1826(3) 0.0229(8) Uani 1 1 d . . .
O10 O 0.3586(2) 0.7208(2) -1.19831(19) 0.0322(6) Uani 1 1 d . . .
C11 C 0.1633(3) 0.7018(3) -1.2415(2) 0.0208(7) Uani 1 1 d . . .
C12 C 0.0305(3) 0.7538(3) -1.2504(2) 0.0223(7) Uani 1 1 d . . .
H12A H -0.0125 0.8170 -1.2223 0.027 Uiso 1 1 calc R . .
C13 C -0.0374(3) 0.7123(3) -1.3005(2) 0.0212(7) Uani 1 1 d . . .
C14 C 0.0270(3) 0.6232(3) -1.3448(2) 0.0231(7) Uani 1 1 d . . .
H14A H -0.0200 0.5975 -1.3812 0.028 Uiso 1 1 calc R . .
C15 C 0.1594(3) 0.5701(3) -1.3373(3) 0.0249(8) Uani 1 1 d . A .
C16 C 0.2239(3) 0.6117(3) -1.2848(2) 0.0217(7) Uani 1 1 d . . .
H16A H 0.3138 0.5768 -1.2782 0.026 Uiso 1 1 calc R . .
C17 C -0.1817(3) 0.7603(3) -1.3049(3) 0.0223(8) Uani 1 1 d . . .
O18 O -0.2383(2) 0.7422(2) -1.36609(18) 0.0280(6) Uani 1 1 d . . .
N19 N -0.2453(2) 0.8231(2) -1.2389(2) 0.0237(6) Uani 1 1 d . . .
H19A H -0.2017 0.8330 -1.1957 0.028 Uiso 1 1 calc R . .
C20 C -0.3854(3) 0.8754(3) -1.2374(3) 0.0258(8) Uani 1 1 d . . .
H20A H -0.4180 0.8999 -1.1722 0.031 Uiso 1 1 calc R . .
H20B H -0.4318 0.8134 -1.2314 0.031 Uiso 1 1 calc R . .
C21 C -0.4180(3) 0.9841(3) -1.3379(3) 0.0233(7) Uani 1 1 d . . .
C22 C -0.3273(3) 1.0489(3) -1.4061(3) 0.0290(8) Uani 1 1 d . . .
H22A H -0.2386 1.0249 -1.3931 0.035 Uiso 1 1 calc R . .
C23 C -0.3657(3) 1.1484(3) -1.4931(3) 0.0292(8) Uani 1 1 d . . .
H23A H -0.3015 1.1919 -1.5390 0.035 Uiso 1 1 calc R . .
N24 N -0.4888(2) 1.1874(2) -1.5167(2) 0.0241(6) Uani 1 1 d . . .
C25 C -0.5777(3) 1.1230(3) -1.4495(3) 0.0242(8) Uani 1 1 d . . .
H25A H -0.6656 1.1478 -1.4648 0.029 Uiso 1 1 calc R . .
C26 C -0.5467(3) 1.0243(3) -1.3612(3) 0.0232(7) Uani 1 1 d . . .
H26A H -0.6126 0.9830 -1.3155 0.028 Uiso 1 1 calc R . .
C27 C 0.2289(3) 0.4717(3) -1.3851(3) 0.0350(9) Uani 1 1 d . . .
C28A C 0.2367(8) 0.5169(9) -1.5048(6) 0.066(2) Uani 0.60 1 d P A 1
H28A H 0.1540 0.5178 -1.5251 0.099 Uiso 0.60 1 calc PR A 1
H28B H 0.3084 0.4643 -1.5351 0.099 Uiso 0.60 1 calc PR A 1
H28C H 0.2528 0.5987 -1.5336 0.099 Uiso 0.60 1 calc PR A 1
C29A C 0.1452(6) 0.3683(7) -1.3391(8) 0.060(2) Uani 0.60 1 d P A 1
H29A H 0.0824 0.3791 -1.2764 0.090 Uiso 0.60 1 calc PR A 1
H29B H 0.2043 0.2893 -1.3170 0.090 Uiso 0.60 1 calc PR A 1
H29C H 0.0979 0.3736 -1.3959 0.090 Uiso 0.60 1 calc PR A 1
C30A C 0.3664(7) 0.4098(8) -1.3519(8) 0.050(2) Uani 0.60 1 d P A 1
H30A H 0.3588 0.3484 -1.2797 0.075 Uiso 0.60 1 calc PR A 1
H30B H 0.4095 0.4697 -1.3500 0.075 Uiso 0.60 1 calc PR A 1
H30C H 0.4185 0.3718 -1.4047 0.075 Uiso 0.60 1 calc PR A 1
C28B C 0.2878(17) 0.3653(12) -1.3014(12) 0.086(5) Uani 0.40 1 d P A 2
H28D H 0.2188 0.3335 -1.2449 0.129 Uiso 0.40 1 calc PR A 2
H28E H 0.3471 0.3869 -1.2693 0.129 Uiso 0.40 1 calc PR A 2
H28F H 0.3372 0.3040 -1.3338 0.129 Uiso 0.40 1 calc PR A 2
C29B C 0.3474(12) 0.5181(13) -1.4731(11) 0.076(4) Uani 0.40 1 d P A 2
H29D H 0.3659 0.5861 -1.4617 0.113 Uiso 0.40 1 calc PR A 2
H29E H 0.3235 0.5438 -1.5462 0.113 Uiso 0.40 1 calc PR A 2
H29F H 0.4254 0.4528 -1.4654 0.113 Uiso 0.40 1 calc PR A 2
C30B C 0.1494(11) 0.4442(11) -1.4471(10) 0.056(3) Uani 0.40 1 d P A 2
H30D H 0.2035 0.3832 -1.4783 0.084 Uiso 0.40 1 calc PR A 2
H30E H 0.1178 0.5175 -1.5056 0.084 Uiso 0.40 1 calc PR A 2
H30F H 0.0745 0.4137 -1.3983 0.084 Uiso 0.40 1 calc PR A 2
C51 C -0.0007(5) 0.9037(5) -0.7291(4) 0.0694(15) Uani 0.45 1 d PD B 1
H51A H -0.0180 0.9811 -0.7891 0.083 Uiso 0.45 1 calc PR B 1
H51B H -0.0401 0.8464 -0.7414 0.083 Uiso 0.45 1 calc PR B 1
Cl52 Cl 0.1692(5) 0.8488(5) -0.7349(4) 0.1122(16) Uani 0.45 1 d PD B 1
Cl53 Cl -0.0753(8) 0.9248(9) -0.6129(8) 0.143(4) Uani 0.45 1 d PD B 1
C54 C -0.0007(5) 0.9037(5) -0.7291(4) 0.0694(15) Uani 0.55 1 d PD C 2
H54A H -0.0494 0.8697 -0.7608 0.083 Uiso 0.55 1 calc PR C 2
H54B H 0.0343 0.9701 -0.7878 0.083 Uiso 0.55 1 calc PR C 2
Cl55 Cl 0.1267(3) 0.7927(3) -0.6666(4) 0.0971(11) Uani 0.55 1 d PD C 2
Cl56 Cl -0.1057(4) 0.9571(4) -0.6264(4) 0.0538(8) Uani 0.55 1 d PD C 2
O31 O 0.0899(3) 1.1473(3) -1.0837(2) 0.0641(9) Uani 1 1 d . . .
O32 O 0.1202(2) 1.1452(3) -0.9255(2) 0.0499(8) Uani 1 1 d . . .
C33 C 0.1563(3) 1.1356(3) -1.0155(3) 0.0323(9) Uani 1 1 d . . .
C34 C 0.3061(3) 1.1020(4) -1.0432(3) 0.0351(9) Uani 1 1 d . . .
F35 F 0.3471(2) 1.0890(3) -1.1395(2) 0.0625(7) Uani 1 1 d . . .
F36 F 0.3632(2) 1.1853(2) -1.0408(2) 0.0636(7) Uani 1 1 d . . .
F37 F 0.3562(2) 0.9996(2) -0.9710(2) 0.0622(7) 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'
F F 0.0171 0.0103 '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
N24 Ag N1 170.65(11) 1_646 .
N24 Ag O10 99.40(9) 1_646 2_663
N1 Ag O10 88.38(9) . 2_663
C2 N1 C6 116.6(3) . .
C2 N1 Ag 123.0(2) . .
C6 N1 Ag 120.4(2) . .
N1 C2 C3 123.0(3) . .
C2 C3 C4 120.2(3) . .
C3 C4 C5 116.8(3) . .
C3 C4 C7 122.8(3) . .
C5 C4 C7 120.4(3) . .
C6 C5 C4 119.6(3) . .
N1 C6 C5 123.8(3) . .
N8 C7 C4 110.9(3) . .
C9 N8 C7 120.8(3) . .
O10 C9 N8 121.6(3) . .
O10 C9 C11 120.9(3) . .
N8 C9 C11 117.5(3) . .
C9 O10 Ag 138.4(2) . 2_663
C16 C11 C12 119.0(3) . .
C16 C11 C9 120.3(3) . .
C12 C11 C9 120.6(3) . .
C13 C12 C11 119.5(3) . .
C14 C13 C12 120.0(3) . .
C14 C13 C17 119.2(3) . .
C12 C13 C17 120.8(3) . .
C13 C14 C15 121.6(3) . .
C16 C15 C14 116.9(3) . .
C16 C15 C27 121.7(3) . .
C14 C15 C27 121.3(3) . .
C11 C16 C15 122.9(3) . .
O18 C17 N19 122.1(3) . .
O18 C17 C13 121.3(3) . .
N19 C17 C13 116.6(3) . .
C17 N19 C20 121.4(3) . .
N19 C20 C21 113.2(2) . .
C22 C21 C26 117.4(3) . .
C22 C21 C20 123.3(3) . .
C26 C21 C20 119.3(3) . .
C23 C22 C21 119.6(3) . .
N24 C23 C22 123.5(3) . .
C23 N24 C25 116.6(3) . .
C23 N24 Ag 123.5(2) . 1_464
C25 N24 Ag 119.63(19) . 1_464
N24 C25 C26 122.9(3) . .
C25 C26 C21 119.9(3) . .
C28B C27 C28A 137.5(7) . .
C28B C27 C30B 113.0(8) . .
C28A C27 C30B 55.1(6) . .
C28B C27 C15 109.9(6) . .
C28A C27 C15 111.6(4) . .
C30B C27 C15 115.2(5) . .
C28B C27 C30A 42.5(7) . .
C28A C27 C30A 109.9(5) . .
C30B C27 C30A 131.0(6) . .
C15 C27 C30A 113.5(4) . .
C28B C27 C29B 106.2(9) . .
C28A C27 C29B 52.0(6) . .
C30B C27 C29B 104.2(8) . .
C15 C27 C29B 107.6(5) . .
C30A C27 C29B 64.8(6) . .
C28B C27 C29A 67.2(8) . .
C28A C27 C29A 107.3(6) . .
C30B C27 C29A 53.4(5) . .
C15 C27 C29A 108.3(4) . .
C30A C27 C29A 106.0(5) . .
C29B C27 C29A 143.5(6) . .
Cl53 C51 Cl52 114.9(4) . .
O32 C33 O31 128.8(3) . .
O32 C33 C34 113.9(3) . .
O31 C33 C34 117.3(4) . .
F35 C34 F37 106.5(3) . .
F35 C34 F36 106.7(3) . .
F37 C34 F36 106.1(3) . .
F35 C34 C33 114.8(3) . .
F37 C34 C33 111.1(3) . .
F36 C34 C33 111.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N24 2.167(2) 1_646
Ag N1 2.177(3) .
Ag O10 2.563(2) 2_663
N1 C2 1.341(4) .
N1 C6 1.345(4) .
C2 C3 1.376(5) .
C3 C4 1.383(5) .
C4 C5 1.394(4) .
C4 C7 1.507(4) .
C5 C6 1.362(5) .
C7 N8 1.462(4) .
N8 C9 1.332(4) .
C9 O10 1.243(4) .
C9 C11 1.494(4) .
O10 Ag 2.563(2) 2_663
C11 C16 1.380(5) .
C11 C12 1.402(4) .
C12 C13 1.387(4) .
C13 C14 1.385(5) .
C13 C17 1.503(4) .
C14 C15 1.399(4) .
C15 C16 1.386(5) .
C15 C27 1.517(5) .
C17 O18 1.236(4) .
C17 N19 1.340(4) .
N19 C20 1.462(4) .
C20 C21 1.524(4) .
C21 C22 1.377(4) .
C21 C26 1.394(4) .
C22 C23 1.375(4) .
C23 N24 1.341(4) .
N24 C25 1.356(4) .
N24 Ag 2.167(2) 1_464
C25 C26 1.363(4) .
C27 C28B 1.458(13) .
C27 C28A 1.480(8) .
C27 C30B 1.490(12) .
C27 C30A 1.540(8) .
C27 C29B 1.598(11) .
C27 C29A 1.608(7) .
C51 Cl53 1.664(11) .
C51 Cl52 1.756(7) .
O31 C33 1.224(4) .
O32 C33 1.223(4) .
C33 C34 1.540(5) .
C34 F35 1.323(4) .
C34 F37 1.324(4) .
C34 F36 1.341(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N8 H8A O32 0.88 2.07 2.943(3) 173.4 2_573
N19 H19A O32 0.88 2.14 3.012(4) 171.9 2_573
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 1.000 111.1 36.5
