#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:21:28 +0100 (vie 25 de mar de 2016) $
#$Revision: 179839 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/35/7013522.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_7013522
loop_
_publ_author_name
'Steel, Peter J.'
'Sumby, Christopher J.'
_publ_section_title
;
 Coordination chemistry of di-2-pyridylmethane and related bridging
 ligands with silver(i), copper(ii), palladium(ii) and zinc(ii)
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4505
_journal_paper_doi               10.1039/b309479k
_journal_year                    2003
_chemical_formula_sum            'C11 H10 Ag N3 O3'
_chemical_formula_weight         340.09
_chemical_name_common            17
_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                 110.702(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.478(3)
_cell_length_b                   14.189(4)
_cell_length_c                   9.136(3)
_cell_measurement_reflns_used    5009
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.30
_cell_volume                     1149.3(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      168(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11743
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.857764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51, 33-38'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0269
_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)+(0.0326P)²+0.5163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                1795
_reflns_number_total             2245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309479k.txt
_cod_data_source_block           Compound-17
_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.

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               7013522
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
Ag Ag -0.00249(3) 0.163154(18) 0.05043(3) 0.03335(10) Uani 1 1 d . . .
C1 C 0.1272(3) 0.3605(2) -0.0624(4) 0.0308(7) Uani 1 1 d . . .
H1A H 0.1626 0.3688 0.0526 0.037 Uiso 1 1 calc R . .
H1B H 0.1607 0.4163 -0.1064 0.037 Uiso 1 1 calc R . .
N1 N 0.1596(3) 0.18839(18) -0.0657(3) 0.0259(6) Uani 1 1 d . . .
C2 C 0.2037(3) 0.2741(2) -0.0977(3) 0.0244(6) Uani 1 1 d . . .
C3 C 0.3203(3) 0.2832(2) -0.1540(4) 0.0289(7) Uani 1 1 d . . .
H3A H 0.3501 0.3438 -0.1761 0.035 Uiso 1 1 calc R . .
C4 C 0.3937(3) 0.2037(2) -0.1781(4) 0.0323(7) Uani 1 1 d . . .
H4A H 0.4747 0.2094 -0.2159 0.039 Uiso 1 1 calc R . .
C5 C 0.3479(3) 0.1158(2) -0.1466(4) 0.0311(7) Uani 1 1 d . . .
H5A H 0.3963 0.0602 -0.1624 0.037 Uiso 1 1 calc R . .
C6 C 0.2308(3) 0.1114(2) -0.0920(3) 0.0307(7) Uani 1 1 d . . .
H6A H 0.1980 0.0511 -0.0716 0.037 Uiso 1 1 calc R . .
N11 N -0.1151(3) 0.34707(16) -0.2788(3) 0.0249(5) Uani 1 1 d . . .
C12 C -0.0428(3) 0.3590(2) -0.1239(4) 0.0264(7) Uani 1 1 d . . .
C13 C -0.1237(4) 0.3752(2) -0.0261(4) 0.0330(7) Uani 1 1 d . . .
H13A H -0.0721 0.3826 0.0832 0.040 Uiso 1 1 calc R . .
C14 C -0.2797(4) 0.3807(2) -0.0876(4) 0.0362(8) Uani 1 1 d . . .
H14A H -0.3357 0.3927 -0.0215 0.043 Uiso 1 1 calc R . .
C15 C -0.3519(3) 0.3684(2) -0.2456(4) 0.0309(7) Uani 1 1 d . . .
H15A H -0.4587 0.3723 -0.2911 0.037 Uiso 1 1 calc R . .
C16 C -0.2667(3) 0.3504(2) -0.3362(4) 0.0294(7) Uani 1 1 d . . .
H16A H -0.3171 0.3397 -0.4450 0.035 Uiso 1 1 calc R . .
N20 N 0.2596(3) -0.05888(19) 0.2093(3) 0.0304(6) Uani 1 1 d . . .
O21 O 0.2684(3) -0.14546(15) 0.1914(3) 0.0397(6) Uani 1 1 d . . .
O22 O 0.1321(3) -0.01995(17) 0.1579(3) 0.0463(6) Uani 1 1 d . . .
O23 O 0.3746(3) -0.01184(18) 0.2772(3) 0.0550(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'
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
N1 Ag N11 164.46(9) . 4_566 ?
C12 C1 C2 115.9(2) . . ?
C6 N1 C2 118.6(3) . . ?
C6 N1 Ag 115.8(2) . . ?
C2 N1 Ag 125.25(19) . . ?
N1 C2 C3 120.9(3) . . ?
N1 C2 C1 118.3(3) . . ?
C3 C2 C1 120.7(3) . . ?
C2 C3 C4 119.9(3) . . ?
C5 C4 C3 119.3(3) . . ?
C6 C5 C4 118.1(3) . . ?
N1 C6 C5 123.2(3) . . ?
C16 N11 C12 118.8(2) . . ?
C16 N11 Ag 116.63(19) . 4_565 ?
C12 N11 Ag 124.26(19) . 4_565 ?
N11 C12 C13 120.4(3) . . ?
N11 C12 C1 118.3(3) . . ?
C13 C12 C1 121.2(3) . . ?
C14 C13 C12 120.1(3) . . ?
C15 C14 C13 118.9(3) . . ?
C16 C15 C14 118.6(3) . . ?
N11 C16 C15 123.2(3) . . ?
O23 N20 O21 120.5(3) . . ?
O23 N20 O22 120.5(3) . . ?
O21 N20 O22 118.9(3) . . ?
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
Ag N1 2.183(2) . ?
Ag N11 2.184(2) 4_566 ?
C1 C12 1.507(4) . ?
C1 C2 1.515(4) . ?
N1 C6 1.349(4) . ?
N1 C2 1.351(4) . ?
C2 C3 1.380(4) . ?
C3 C4 1.383(4) . ?
C4 C5 1.383(5) . ?
C5 C6 1.371(4) . ?
N11 C16 1.345(4) . ?
N11 C12 1.347(4) . ?
N11 Ag 2.184(2) 4_565 ?
C12 C13 1.387(4) . ?
C13 C14 1.386(4) . ?
C14 C15 1.373(5) . ?
C15 C16 1.370(4) . ?
N20 O23 1.241(3) . ?
N20 O21 1.246(3) . ?
N20 O22 1.258(3) . ?
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
N11 Ag N1 C6 103.2(4) 4_566 . . . ?
N11 Ag N1 C2 -69.9(4) 4_566 . . . ?
C6 N1 C2 C3 -0.9(4) . . . . ?
Ag N1 C2 C3 171.9(2) . . . . ?
C6 N1 C2 C1 -177.8(3) . . . . ?
Ag N1 C2 C1 -5.0(4) . . . . ?
C12 C1 C2 N1 -49.8(4) . . . . ?
C12 C1 C2 C3 133.3(3) . . . . ?
N1 C2 C3 C4 -0.1(4) . . . . ?
C1 C2 C3 C4 176.8(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C2 N1 C6 C5 1.4(4) . . . . ?
Ag N1 C6 C5 -172.1(2) . . . . ?
C4 C5 C6 N1 -0.9(5) . . . . ?
C16 N11 C12 C13 -0.6(4) . . . . ?
Ag N11 C12 C13 172.8(2) 4_565 . . . ?
C16 N11 C12 C1 -176.7(3) . . . . ?
Ag N11 C12 C1 -3.2(4) 4_565 . . . ?
C2 C1 C12 N11 -57.3(4) . . . . ?
C2 C1 C12 C13 126.7(3) . . . . ?
N11 C12 C13 C14 -0.9(5) . . . . ?
C1 C12 C13 C14 175.0(3) . . . . ?
C12 C13 C14 C15 0.9(5) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C12 N11 C16 C15 2.2(4) . . . . ?
Ag N11 C16 C15 -171.7(2) 4_565 . . . ?
C14 C15 C16 N11 -2.2(5) . . . . ?
