#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:21:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179839 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/35/7013518.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_7013518
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            'C22 H18 Ag N5 O3'
_chemical_formula_weight         508.28
_chemical_name_common            12
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 121.083(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.948(6)
_cell_length_b                   11.544(5)
_cell_length_c                   13.420(5)
_cell_measurement_temperature    168(2)
_cell_volume                     2115.9(15)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13344
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.924407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst., (1995) A 51, 33-38'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.63(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3870
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0189P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0407
_reflns_number_gt                3445
_reflns_number_total             3870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309479k.txt
_cod_data_source_block           Compound-12
_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_cell_volume        2116.0(14)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7013518
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'
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 0.348977(16) 0.556294(16) 0.359937(17) 0.03215(6) Uani 1 1 d . . .
C1 C 0.3392(2) 0.4254(3) 0.5912(3) 0.0265(8) Uani 1 1 d . . .
H1A H 0.3295 0.3862 0.6510 0.032 Uiso 1 1 calc R . .
C2 C 0.4015(3) 0.5347(3) 0.6492(3) 0.0263(7) Uani 1 1 d . . .
H2A H 0.4212 0.5663 0.5949 0.032 Uiso 1 1 calc R . .
N11 N 0.2311(2) 0.5307(3) 0.4092(3) 0.0320(8) Uani 1 1 d . . .
C12 C 0.2388(3) 0.4553(3) 0.4904(3) 0.0280(7) Uani 1 1 d . . .
C13 C 0.1558(2) 0.4044(3) 0.4813(3) 0.0395(8) Uani 1 1 d . . .
H13A H 0.1622 0.3500 0.5380 0.047 Uiso 1 1 calc R . .
C14 C 0.0658(3) 0.4332(3) 0.3912(4) 0.0508(10) Uani 1 1 d . . .
H14A H 0.0090 0.3980 0.3836 0.061 Uiso 1 1 calc R . .
C15 C 0.0572(3) 0.5138(4) 0.3105(4) 0.0475(10) Uani 1 1 d . . .
H15A H -0.0053 0.5370 0.2483 0.057 Uiso 1 1 calc R . .
C16 C 0.1421(3) 0.5602(3) 0.3227(4) 0.0439(11) Uani 1 1 d . . .
H16A H 0.1367 0.6152 0.2670 0.053 Uiso 1 1 calc R . .
N21 N 0.4393(2) 0.3844(3) 0.5062(3) 0.0297(7) Uani 1 1 d . . .
C22 C 0.3930(2) 0.3404(3) 0.5575(3) 0.0267(7) Uani 1 1 d . . .
C23 C 0.3919(3) 0.2232(3) 0.5774(3) 0.0413(10) Uani 1 1 d . . .
H23A H 0.3589 0.1943 0.6144 0.050 Uiso 1 1 calc R . .
C24 C 0.4398(3) 0.1486(3) 0.5422(3) 0.0517(11) Uani 1 1 d . . .
H24A H 0.4386 0.0674 0.5530 0.062 Uiso 1 1 calc R . .
C25 C 0.4891(3) 0.1930(3) 0.4917(3) 0.0450(10) Uani 1 1 d . . .
H25A H 0.5233 0.1437 0.4679 0.054 Uiso 1 1 calc R . .
C26 C 0.4875(3) 0.3111(3) 0.4766(3) 0.0374(9) Uani 1 1 d . . .
H26A H 0.5227 0.3422 0.4433 0.045 Uiso 1 1 calc R . .
N31 N 0.4857(3) 0.4376(2) 0.8385(3) 0.0319(9) Uani 1 1 d . . .
C32 C 0.4944(2) 0.5011(3) 0.7601(3) 0.0278(7) Uani 1 1 d . . .
C33 C 0.5868(3) 0.5321(3) 0.7808(3) 0.0425(9) Uani 1 1 d . . .
H33A H 0.5927 0.5749 0.7243 0.051 Uiso 1 1 calc R . .
C34 C 0.6688(3) 0.5003(4) 0.8831(4) 0.0533(11) Uani 1 1 d . . .
H34A H 0.7319 0.5221 0.8984 0.064 Uiso 1 1 calc R . .
C35 C 0.6596(3) 0.4362(3) 0.9640(3) 0.0484(9) Uani 1 1 d . . .
H35A H 0.7155 0.4137 1.0356 0.058 Uiso 1 1 calc R . .
C36 C 0.5666(3) 0.4062(4) 0.9373(3) 0.0399(10) Uani 1 1 d . . .
H36A H 0.5596 0.3610 0.9917 0.048 Uiso 1 1 calc R . .
N41 N 0.2930(2) 0.6013(3) 0.7150(3) 0.0316(7) Uani 1 1 d . . .
C42 C 0.3463(2) 0.6301(3) 0.6692(3) 0.0250(7) Uani 1 1 d . . .
C43 C 0.3542(2) 0.7445(3) 0.6410(3) 0.0392(8) Uani 1 1 d . . .
H43A H 0.3930 0.7631 0.6083 0.047 Uiso 1 1 calc R . .
C44 C 0.3046(3) 0.8297(3) 0.6617(3) 0.0432(10) Uani 1 1 d . . .
H44A H 0.3097 0.9082 0.6443 0.052 Uiso 1 1 calc R . .
C45 C 0.2479(3) 0.8011(3) 0.7074(3) 0.0413(9) Uani 1 1 d . . .
H45A H 0.2122 0.8586 0.7208 0.050 Uiso 1 1 calc R . .
C46 C 0.2440(3) 0.6869(3) 0.7333(4) 0.0390(9) Uani 1 1 d . . .
H46A H 0.2052 0.6668 0.7656 0.047 Uiso 1 1 calc R . .
N10 N 0.3143(3) 0.8204(3) 0.3026(4) 0.0389(9) Uani 1 1 d . . .
O11 O 0.3766(3) 0.7838(3) 0.4001(3) 0.0612(10) Uani 1 1 d . . .
O12 O 0.2505(2) 0.7525(2) 0.2313(2) 0.0594(7) Uani 1 1 d . . .
O13 O 0.31663(19) 0.92144(19) 0.2738(2) 0.0628(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
N11 Ag1 N31 170.04(12) . 2_564 ?
N11 Ag1 N41 96.59(10) . 2_564 ?
N31 Ag1 N41 84.62(10) 2_564 2_564 ?
N11 Ag1 N21 84.44(10) . . ?
N31 Ag1 N21 85.92(10) 2_564 . ?
N41 Ag1 N21 82.44(8) 2_564 . ?
C12 C1 C22 112.4(3) . . ?
C12 C1 C2 111.9(3) . . ?
C22 C1 C2 111.3(3) . . ?
C32 C2 C42 112.1(3) . . ?
C32 C2 C1 109.6(3) . . ?
C42 C2 C1 113.6(3) . . ?
C16 N11 C12 118.7(4) . . ?
C16 N11 Ag1 112.1(3) . . ?
C12 N11 Ag1 124.4(2) . . ?
N11 C12 C13 120.9(3) . . ?
N11 C12 C1 118.9(3) . . ?
C13 C12 C1 120.1(3) . . ?
C14 C13 C12 119.6(4) . . ?
C13 C14 C15 119.7(4) . . ?
C14 C15 C16 118.3(4) . . ?
N11 C16 C15 122.7(4) . . ?
C26 N21 C22 117.8(3) . . ?
C26 N21 Ag1 115.6(2) . . ?
C22 N21 Ag1 115.7(2) . . ?
N21 C22 C23 122.4(3) . . ?
N21 C22 C1 117.0(3) . . ?
C23 C22 C1 120.6(3) . . ?
C22 C23 C24 118.6(3) . . ?
C25 C24 C23 119.5(3) . . ?
C24 C25 C26 118.0(3) . . ?
N21 C26 C25 123.7(3) . . ?
C36 N31 C32 119.1(4) . . ?
C36 N31 Ag1 111.6(3) . 2_565 ?
C32 N31 Ag1 123.9(2) . 2_565 ?
N31 C32 C33 120.5(3) . . ?
N31 C32 C2 117.7(3) . . ?
C33 C32 C2 121.8(3) . . ?
C34 C33 C32 119.6(4) . . ?
C33 C34 C35 119.7(4) . . ?
C36 C35 C34 117.9(3) . . ?
N31 C36 C35 123.2(4) . . ?
C42 N41 C46 117.9(3) . . ?
C42 N41 Ag1 119.6(2) . 2_565 ?
C46 N41 Ag1 113.7(3) . 2_565 ?
N41 C42 C43 122.1(3) . . ?
N41 C42 C2 118.0(3) . . ?
C43 C42 C2 119.8(3) . . ?
C44 C43 C42 118.7(3) . . ?
C45 C44 C43 119.9(4) . . ?
C44 C45 C46 118.1(4) . . ?
N41 C46 C45 123.3(4) . . ?
O13 N10 O11 121.0(4) . . ?
O13 N10 O12 119.9(4) . . ?
O11 N10 O12 119.1(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
Ag1 N11 2.312(4) . ?
Ag1 N31 2.343(4) 2_564 ?
Ag1 N41 2.469(3) 2_564 ?
Ag1 N21 2.635(3) . ?
C1 C12 1.508(5) . ?
C1 C22 1.518(4) . ?
C1 C2 1.545(4) . ?
C2 C32 1.511(4) . ?
C2 C42 1.517(4) . ?
N11 C16 1.333(5) . ?
N11 C12 1.350(4) . ?
C12 C13 1.395(5) . ?
C13 C14 1.357(5) . ?
C14 C15 1.379(6) . ?
C15 C16 1.384(6) . ?
N21 C26 1.335(4) . ?
N21 C22 1.342(4) . ?
C22 C23 1.381(4) . ?
C23 C24 1.386(5) . ?
C24 C25 1.376(5) . ?
C25 C26 1.377(5) . ?
N31 C36 1.337(5) . ?
N31 C32 1.347(5) . ?
N31 Ag1 2.343(4) 2_565 ?
C32 C33 1.399(5) . ?
C33 C34 1.370(5) . ?
C34 C35 1.383(6) . ?
C35 C36 1.378(5) . ?
N41 C42 1.324(4) . ?
N41 C46 1.359(4) . ?
N41 Ag1 2.469(3) 2_565 ?
C42 C43 1.397(4) . ?
C43 C44 1.378(5) . ?
C44 C45 1.370(6) . ?
C45 C46 1.372(5) . ?
N10 O13 1.235(4) . ?
N10 O11 1.240(3) . ?
N10 O12 1.249(4) . ?
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
C12 C1 C2 C32 171.2(3) . . . . ?
C22 C1 C2 C32 -62.1(3) . . . . ?
C12 C1 C2 C42 45.0(3) . . . . ?
C22 C1 C2 C42 171.7(3) . . . . ?
N31 Ag1 N11 C16 -165.3(5) 2_564 . . . ?
N41 Ag1 N11 C16 -68.9(3) 2_564 . . . ?
N21 Ag1 N11 C16 -150.6(3) . . . . ?
N31 Ag1 N11 C12 -10.6(9) 2_564 . . . ?
N41 Ag1 N11 C12 85.9(3) 2_564 . . . ?
N21 Ag1 N11 C12 4.2(3) . . . . ?
C16 N11 C12 C13 3.1(5) . . . . ?
Ag1 N11 C12 C13 -150.1(3) . . . . ?
C16 N11 C12 C1 -177.5(3) . . . . ?
Ag1 N11 C12 C1 29.2(4) . . . . ?
C22 C1 C12 N11 -77.3(4) . . . . ?
C2 C1 C12 N11 48.8(4) . . . . ?
C22 C1 C12 C13 102.1(3) . . . . ?
C2 C1 C12 C13 -131.8(3) . . . . ?
N11 C12 C13 C14 -1.6(5) . . . . ?
C1 C12 C13 C14 179.1(3) . . . . ?
C12 C13 C14 C15 -1.1(6) . . . . ?
C13 C14 C15 C16 2.1(6) . . . . ?
C12 N11 C16 C15 -2.0(6) . . . . ?
Ag1 N11 C16 C15 154.3(3) . . . . ?
C14 C15 C16 N11 -0.6(6) . . . . ?
N11 Ag1 N21 C26 143.9(3) . . . . ?
N31 Ag1 N21 C26 -38.6(3) 2_564 . . . ?
N41 Ag1 N21 C26 46.5(3) 2_564 . . . ?
N11 Ag1 N21 C22 0.3(3) . . . . ?
N31 Ag1 N21 C22 177.8(3) 2_564 . . . ?
N41 Ag1 N21 C22 -97.1(3) 2_564 . . . ?
C26 N21 C22 C23 -1.6(5) . . . . ?
Ag1 N21 C22 C23 141.2(3) . . . . ?
C26 N21 C22 C1 179.6(3) . . . . ?
Ag1 N21 C22 C1 -37.6(4) . . . . ?
C12 C1 C22 N21 82.4(4) . . . . ?
C2 C1 C22 N21 -44.1(4) . . . . ?
C12 C1 C22 C23 -96.5(4) . . . . ?
C2 C1 C22 C23 137.1(3) . . . . ?
N21 C22 C23 C24 -0.5(6) . . . . ?
C1 C22 C23 C24 178.3(3) . . . . ?
C22 C23 C24 C25 1.7(6) . . . . ?
C23 C24 C25 C26 -0.9(6) . . . . ?
C22 N21 C26 C25 2.6(6) . . . . ?
Ag1 N21 C26 C25 -140.2(3) . . . . ?
C24 C25 C26 N21 -1.4(6) . . . . ?
C36 N31 C32 C33 1.2(5) . . . . ?
Ag1 N31 C32 C33 153.0(3) 2_565 . . . ?
C36 N31 C32 C2 179.8(3) . . . . ?
Ag1 N31 C32 C2 -28.3(4) 2_565 . . . ?
C42 C2 C32 N31 74.5(4) . . . . ?
C1 C2 C32 N31 -52.6(4) . . . . ?
C42 C2 C32 C33 -106.9(4) . . . . ?
C1 C2 C32 C33 125.9(3) . . . . ?
N31 C32 C33 C34 -1.9(5) . . . . ?
C2 C32 C33 C34 179.5(3) . . . . ?
C32 C33 C34 C35 1.1(6) . . . . ?
C33 C34 C35 C36 0.4(6) . . . . ?
C32 N31 C36 C35 0.4(6) . . . . ?
Ag1 N31 C36 C35 -154.7(3) 2_565 . . . ?
C34 C35 C36 N31 -1.1(6) . . . . ?
C46 N41 C42 C43 0.8(5) . . . . ?
Ag1 N41 C42 C43 -144.6(3) 2_565 . . . ?
C46 N41 C42 C2 179.7(3) . . . . ?
Ag1 N41 C42 C2 34.3(4) 2_565 . . . ?
C32 C2 C42 N41 -78.7(4) . . . . ?
C1 C2 C42 N41 46.2(4) . . . . ?
C32 C2 C42 C43 100.2(4) . . . . ?
C1 C2 C42 C43 -134.9(3) . . . . ?
N41 C42 C43 C44 -0.1(5) . . . . ?
C2 C42 C43 C44 -179.0(3) . . . . ?
C42 C43 C44 C45 -0.9(6) . . . . ?
C43 C44 C45 C46 1.2(6) . . . . ?
C42 N41 C46 C45 -0.5(6) . . . . ?
Ag1 N41 C46 C45 146.9(3) 2_565 . . . ?
C44 C45 C46 N41 -0.5(6) . . . . ?
