#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:04:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179950 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/45/7024570.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_7024570
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            'C40 H36 Ag B F4 N8 O4'
_chemical_formula_weight         887.45
_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                 134.747(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.4396(14)
_cell_length_b                   15.2304(10)
_cell_length_c                   15.9332(12)
_cell_measurement_reflns_used    3442
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.70
_cell_volume                     3867.4(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (nonius, 1997-2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_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  0.058
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15922
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_correction_T_min  0.9032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3408
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0321P)²+9.6324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                2626
_reflns_number_total             3408
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b918615h.txt
_cod_data_source_block           05005
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7024570
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.0000 -0.03823(3) 0.2500 0.04425(17) Uani 1 2 d S . .
N1 N -0.01760(19) -0.1100(2) 0.3595(3) 0.0408(8) Uani 1 1 d . . .
C2 C 0.0195(2) -0.1850(2) 0.4179(3) 0.0379(9) Uani 1 1 d . . .
H2A H 0.0573 -0.2116 0.4167 0.046 Uiso 1 1 calc R . .
C3 C 0.0052(2) -0.2258(3) 0.4803(4) 0.0418(9) Uani 1 1 d . . .
C4 C -0.0530(3) -0.1893(3) 0.4760(5) 0.0660(14) Uani 1 1 d . . .
H4A H -0.0655 -0.2164 0.5158 0.079 Uiso 1 1 calc R . .
C5 C -0.0925(3) -0.1132(4) 0.4137(5) 0.0789(17) Uani 1 1 d . . .
H5A H -0.1337 -0.0876 0.4085 0.095 Uiso 1 1 calc R . .
C6 C -0.0722(3) -0.0744(3) 0.3591(4) 0.0601(13) Uani 1 1 d . . .
H6A H -0.0979 -0.0201 0.3193 0.072 Uiso 1 1 calc R . .
N7 N 0.0471(2) -0.3055(2) 0.5431(3) 0.0450(8) Uani 1 1 d . . .
C8 C -0.0042(3) -0.3823(3) 0.5125(4) 0.0607(12) Uani 1 1 d . . .
H8A H -0.0623 -0.3639 0.4646 0.091 Uiso 1 1 calc R . .
H8B H 0.0178 -0.4107 0.5849 0.091 Uiso 1 1 calc R . .
H8C H -0.0024 -0.4239 0.4673 0.091 Uiso 1 1 calc R . .
C9 C 0.1319(3) -0.3161(3) 0.6269(4) 0.0431(10) Uani 1 1 d . . .
O10 O 0.16437(19) -0.38842(18) 0.6705(3) 0.0565(8) Uani 1 1 d . . .
C11 C 0.1856(2) -0.2369(2) 0.6656(3) 0.0396(9) Uani 1 1 d . . .
C12 C 0.2354(2) -0.2346(3) 0.6434(3) 0.0406(9) Uani 1 1 d . . .
H12A H 0.2364 -0.2837 0.6076 0.049 Uiso 1 1 calc R . .
C13 C 0.2839(2) -0.1608(3) 0.6734(3) 0.0397(9) Uani 1 1 d . . .
C14 C 0.2850(2) -0.0913(3) 0.7321(3) 0.0417(9) Uani 1 1 d . . .
H14A H 0.3176 -0.0406 0.7529 0.050 Uiso 1 1 calc R . .
C15 C 0.2391(2) -0.0958(3) 0.7601(4) 0.0460(10) Uani 1 1 d . . .
H15A H 0.2429 -0.0498 0.8040 0.055 Uiso 1 1 calc R . .
C16 C 0.1872(3) -0.1674(3) 0.7241(4) 0.0430(10) Uani 1 1 d . . .
H16A H 0.1531 -0.1689 0.7392 0.052 Uiso 1 1 calc R . .
C17 C 0.3352(2) -0.1611(3) 0.6458(3) 0.0430(10) Uani 1 1 d . . .
O18 O 0.37171(18) -0.22792(19) 0.6588(3) 0.0566(8) Uani 1 1 d . . .
N19 N 0.34243(18) -0.0835(2) 0.6101(3) 0.0420(8) Uani 1 1 d . . .
C20 C 0.4003(2) -0.0768(3) 0.5966(4) 0.0520(11) Uani 1 1 d . . .
H20A H 0.4412 -0.1247 0.6400 0.078 Uiso 1 1 calc R . .
H20B H 0.4297 -0.0204 0.6280 0.078 Uiso 1 1 calc R . .
H20C H 0.3687 -0.0809 0.5126 0.078 Uiso 1 1 calc R . .
C21 C 0.2786(2) -0.0172(2) 0.5504(3) 0.0382(9) Uani 1 1 d . . .
C22 C 0.1966(2) -0.0389(3) 0.4514(3) 0.0377(8) Uani 1 1 d . . .
H22A H 0.1839 -0.0981 0.4249 0.045 Uiso 1 1 calc R . .
N23 N 0.13378(18) 0.0198(2) 0.3907(3) 0.0374(7) Uani 1 1 d . . .
C24 C 0.1535(2) 0.1030(3) 0.4281(3) 0.0402(9) Uani 1 1 d . . .
H24A H 0.1099 0.1456 0.3856 0.048 Uiso 1 1 calc R . .
C25 C 0.2343(3) 0.1298(3) 0.5258(4) 0.0465(10) Uani 1 1 d . . .
H25A H 0.2456 0.1896 0.5495 0.056 Uiso 1 1 calc R . .
C26 C 0.2982(3) 0.0692(3) 0.5884(4) 0.0447(10) Uani 1 1 d . . .
H26A H 0.3543 0.0861 0.6560 0.054 Uiso 1 1 calc R . .
B31 B 0.0150(9) 0.3047(6) 0.2743(10) 0.046(4) Uani 0.50 1 d PD A -1
F32 F 0.0027(18) 0.3895(3) 0.270(2) 0.075(6) Uani 0.50 1 d PD A -1
F33 F -0.0432(2) 0.2643(2) 0.2642(3) 0.1068(12) Uani 1 1 d D A -1
F34 F 0.0864(3) 0.3067(3) 0.3937(4) 0.0556(12) Uani 0.50 1 d PD A -1
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
N23 Ag N23 135.04(15) . 6_556
N23 Ag N1 104.09(11) . .
N23 Ag N1 96.74(10) 6_556 .
N23 Ag N1 96.74(10) . 6_556
N23 Ag N1 104.09(11) 6_556 6_556
N1 Ag N1 123.69(16) . 6_556
C2 N1 C6 118.2(3) . .
C2 N1 Ag 125.2(2) . .
C6 N1 Ag 116.5(3) . .
N1 C2 C3 122.5(3) . .
C4 C3 C2 118.3(4) . .
C4 C3 N7 120.8(4) . .
C2 C3 N7 120.9(3) . .
C5 C4 C3 119.1(4) . .
C4 C5 C6 119.3(4) . .
N1 C6 C5 122.5(4) . .
C9 N7 C3 124.4(3) . .
C9 N7 C8 117.4(3) . .
C3 N7 C8 118.2(3) . .
O10 C9 N7 121.6(4) . .
O10 C9 C11 120.3(4) . .
N7 C9 C11 118.2(3) . .
C12 C11 C16 120.3(4) . .
C12 C11 C9 118.3(3) . .
C16 C11 C9 121.5(4) . .
C11 C12 C13 120.4(3) . .
C12 C13 C14 118.7(3) . .
C12 C13 C17 118.3(3) . .
C14 C13 C17 122.9(4) . .
C15 C14 C13 120.7(4) . .
C14 C15 C16 120.2(4) . .
C15 C16 C11 119.5(4) . .
O18 C17 N19 121.8(4) . .
O18 C17 C13 120.8(4) . .
N19 C17 C13 117.4(3) . .
C17 N19 C21 121.9(3) . .
C17 N19 C20 119.8(3) . .
C21 N19 C20 115.4(3) . .
C22 C21 C26 119.1(4) . .
C22 C21 N19 119.7(3) . .
C26 C21 N19 121.2(3) . .
N23 C22 C21 123.0(4) . .
C24 N23 C22 117.4(3) . .
C24 N23 Ag 126.2(2) . .
C22 N23 Ag 115.6(2) . .
N23 C24 C25 122.9(4) . .
C26 C25 C24 119.4(4) . .
C25 C26 C21 118.2(4) . .
F32 B31 F33 106.7(16) . .
F32 B31 F34 92.5(13) . .
F33 B31 F34 105.2(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N23 2.312(3) .
Ag N23 2.312(3) 6_556
Ag N1 2.316(3) .
Ag N1 2.316(3) 6_556
N1 C2 1.332(5) .
N1 C6 1.334(5) .
C2 C3 1.389(5) .
C3 C4 1.377(6) .
C3 N7 1.426(5) .
C4 C5 1.369(6) .
C5 C6 1.370(6) .
N7 C9 1.362(5) .
N7 C8 1.463(5) .
C9 O10 1.230(4) .
C9 C11 1.497(5) .
C11 C12 1.389(5) .
C11 C16 1.393(5) .
C12 C13 1.394(5) .
C13 C14 1.401(5) .
C13 C17 1.496(5) .
C14 C15 1.383(5) .
C15 C16 1.391(5) .
C17 O18 1.229(4) .
C17 N19 1.369(5) .
N19 C21 1.434(5) .
N19 C20 1.462(5) .
C21 C22 1.377(5) .
C21 C26 1.384(5) .
C22 N23 1.343(5) .
N23 C24 1.336(5) .
C24 C25 1.379(6) .
C25 C26 1.375(5) .
B31 F32 1.314(11) .
B31 F33 1.348(17) .
B31 F34 1.377(12) .
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
N23 Ag N1 C2 -72.7(3) .
N23 Ag N1 C2 147.5(3) 6_556
N1 Ag N1 C2 35.6(3) 6_556
N23 Ag N1 C6 110.3(3) .
N23 Ag N1 C6 -29.5(3) 6_556
N1 Ag N1 C6 -141.5(3) 6_556
C6 N1 C2 C3 -1.8(6) .
Ag N1 C2 C3 -178.7(3) .
N1 C2 C3 C4 3.5(6) .
N1 C2 C3 N7 -179.1(3) .
C2 C3 C4 C5 -1.9(7) .
N7 C3 C4 C5 -179.3(5) .
C3 C4 C5 C6 -1.2(9) .
C2 N1 C6 C5 -1.6(7) .
Ag N1 C6 C5 175.7(4) .
C4 C5 C6 N1 3.1(9) .
C4 C3 N7 C9 -127.3(5) .
C2 C3 N7 C9 55.3(6) .
C4 C3 N7 C8 55.4(6) .
C2 C3 N7 C8 -121.9(4) .
C3 N7 C9 O10 -173.1(4) .
C8 N7 C9 O10 4.2(6) .
C3 N7 C9 C11 6.9(6) .
C8 N7 C9 C11 -175.8(4) .
O10 C9 C11 C12 63.7(5) .
N7 C9 C11 C12 -116.3(4) .
O10 C9 C11 C16 -115.2(4) .
N7 C9 C11 C16 64.8(5) .
C16 C11 C12 C13 -3.6(6) .
C9 C11 C12 C13 177.4(4) .
C11 C12 C13 C14 3.5(6) .
C11 C12 C13 C17 -178.9(3) .
C12 C13 C14 C15 0.1(6) .
C17 C13 C14 C15 -177.3(4) .
C13 C14 C15 C16 -3.8(6) .
C14 C15 C16 C11 3.7(6) .
C12 C11 C16 C15 0.0(6) .
C9 C11 C16 C15 178.9(4) .
C12 C13 C17 O18 -39.1(5) .
C14 C13 C17 O18 138.3(4) .
C12 C13 C17 N19 143.4(4) .
C14 C13 C17 N19 -39.2(5) .
O18 C17 N19 C21 154.6(4) .
C13 C17 N19 C21 -27.9(5) .
O18 C17 N19 C20 -5.3(6) .
C13 C17 N19 C20 172.2(3) .
C17 N19 C21 C22 -52.7(5) .
C20 N19 C21 C22 108.1(4) .
C17 N19 C21 C26 129.2(4) .
C20 N19 C21 C26 -70.0(5) .
C26 C21 C22 N23 -1.4(6) .
N19 C21 C22 N23 -179.6(3) .
C21 C22 N23 C24 1.6(5) .
C21 C22 N23 Ag -169.2(3) .
N23 Ag N23 C24 14.2(3) 6_556
N1 Ag N23 C24 -100.8(3) .
N1 Ag N23 C24 132.0(3) 6_556
N23 Ag N23 C22 -175.9(3) 6_556
N1 Ag N23 C22 69.1(3) .
N1 Ag N23 C22 -58.2(3) 6_556
C22 N23 C24 C25 -0.9(5) .
Ag N23 C24 C25 168.8(3) .
N23 C24 C25 C26 0.1(6) .
C24 C25 C26 C21 0.0(6) .
C22 C21 C26 C25 0.6(6) .
N19 C21 C26 C25 178.7(3) .
