#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:39:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180480 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/49/7214944.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_7214944
loop_
_publ_author_name
'Hsiao, Hui-Lin'
'Wu, Chia-Jun'
'Hsu, Wayne'
'Yeh, Chun-Wei'
'Xie, Ming-Yuan'
'Huang, Wun-Jhih'
'Chen, Jhy-Der'
_publ_section_title
;
 Diverse Ag(i) complexes constructed from asymmetric pyridyl and pyrimidyl
 amide ligands: roles of Ag⋯Ag and π--π interactions
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8143
_journal_paper_doi               10.1039/c2ce25995h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C26 H22 Ag Cl N6 O10'
_chemical_formula_weight         721.82
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.684(10)
_cell_angle_beta                 115.890(7)
_cell_angle_gamma                91.832(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9516(12)
_cell_length_b                   11.4924(15)
_cell_length_c                   12.3178(12)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.43
_cell_measurement_theta_min      5.99
_cell_volume                     1375.1(3)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5668
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.08
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_correction_T_min  0.9477
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         4836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0334
_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+1.0146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                3974
_reflns_number_total             4836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25995h.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214944
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
Ag Ag 0.53377(3) 0.62587(2) 0.47655(2) 0.06562(12) Uani 1 1 d .
C1 C 0.3264(3) 0.4898(3) 0.2211(3) 0.0544(8) Uani 1 1 d .
H1A H 0.2713 0.5292 0.2504 0.065 Uiso 1 1 calc R
C2 C 0.2705(3) 0.4390(3) 0.1021(3) 0.0602(9) Uani 1 1 d .
H2A H 0.1791 0.4426 0.0497 0.072 Uiso 1 1 calc R
C3 C 0.3555(4) 0.3821(4) 0.0631(3) 0.0790(12) Uani 1 1 d .
H3A H 0.3206 0.3467 -0.0184 0.095 Uiso 1 1 calc R
C4 C 0.5308(3) 0.4272(2) 0.2523(2) 0.0416(6) Uani 1 1 d .
C5 C 0.7436(3) 0.4344(2) 0.4484(2) 0.0389(6) Uani 1 1 d .
C6 C 0.8800(3) 0.3885(2) 0.4979(2) 0.0378(6) Uani 1 1 d .
C11 C 0.9634(3) 0.4200(3) 0.6228(3) 0.0453(7) Uani 1 1 d .
H11A H 0.9332 0.4687 0.6708 0.054 Uiso 1 1 calc R
C10 C 1.0908(3) 0.3797(3) 0.6763(3) 0.0453(7) Uani 1 1 d .
H10A H 1.1456 0.4012 0.7599 0.054 Uiso 1 1 calc R
C9 C 1.1368(3) 0.3077(2) 0.6062(3) 0.0418(6) Uani 1 1 d .
C8 C 1.0548(3) 0.2781(3) 0.4807(3) 0.0513(7) Uani 1 1 d .
H8A H 1.0863 0.2315 0.4324 0.062 Uiso 1 1 calc R
C7 C 0.9278(3) 0.3172(3) 0.4276(3) 0.0471(7) Uani 1 1 d .
H7A H 0.8734 0.2956 0.3439 0.056 Uiso 1 1 calc R
C12 C 1.2715(3) 0.2591(3) 0.6588(3) 0.0482(7) Uani 1 1 d .
C13 C 1.4810(3) 0.2597(3) 0.8338(3) 0.0661(9) Uani 1 1 d .
H13A H 1.5269 0.2970 0.9179 0.099 Uiso 1 1 calc R
H13B H 1.5340 0.2780 0.7924 0.099 Uiso 1 1 calc R
H13C H 1.4700 0.1758 0.8298 0.099 Uiso 1 1 calc R
C14 C 0.7243(3) 0.7964(3) 0.7089(3) 0.0587(8) Uani 1 1 d .
H14A H 0.7738 0.7325 0.7070 0.070 Uiso 1 1 calc R
C15 C 0.7840(3) 0.8881(3) 0.8028(3) 0.0595(8) Uani 1 1 d .
H15A H 0.8722 0.8883 0.8640 0.071 Uiso 1 1 calc R
C16 C 0.7071(3) 0.9808(3) 0.8027(3) 0.0569(8) Uani 1 1 d .
H16A H 0.7437 1.0441 0.8668 0.068 Uiso 1 1 calc R
C17 C 0.5337(3) 0.8881(3) 0.6260(3) 0.0451(7) Uani 1 1 d .
C18 C 0.3168(3) 0.8299(3) 0.4291(3) 0.0475(7) Uani 1 1 d .
C19 C 0.1786(3) 0.8682(2) 0.3626(3) 0.0436(6) Uani 1 1 d .
C24 C 0.1022(3) 0.8170(3) 0.2415(3) 0.0529(7) Uani 1 1 d .
H24A H 0.1383 0.7609 0.2052 0.063 Uiso 1 1 calc R
C23 C -0.0268(3) 0.8483(3) 0.1738(3) 0.0523(7) Uani 1 1 d .
H23A H -0.0767 0.8141 0.0922 0.063 Uiso 1 1 calc R
C22 C -0.0817(3) 0.9303(3) 0.2276(3) 0.0467(7) Uani 1 1 d .
C21 C -0.0059(3) 0.9802(3) 0.3489(3) 0.0631(9) Uani 1 1 d .
H21A H -0.0423 1.0353 0.3858 0.076 Uiso 1 1 calc R
C20 C 0.1226(3) 0.9491(3) 0.4154(3) 0.0622(9) Uani 1 1 d .
H20A H 0.1723 0.9831 0.4971 0.075 Uiso 1 1 calc R
C25 C -0.2204(3) 0.9645(3) 0.1535(3) 0.0518(7) Uani 1 1 d .
C26 C -0.3837(3) 1.0946(3) 0.1507(4) 0.0698(10) Uani 1 1 d .
H26A H -0.4008 1.1520 0.2054 0.105 Uiso 1 1 calc R
H26B H -0.4573 1.0325 0.1141 0.105 Uiso 1 1 calc R
H26C H -0.3772 1.1317 0.0879 0.105 Uiso 1 1 calc R
N1 N 0.4583(2) 0.4859(2) 0.2991(2) 0.0468(6) Uani 1 1 d .
N2 N 0.4864(3) 0.3754(3) 0.1372(2) 0.0703(9) Uani 1 1 d .
N3 N 0.6676(2) 0.4124(2) 0.3244(2) 0.0436(5) Uani 1 1 d .
H3B H 0.7106 0.3850 0.2841 0.052 Uiso 1 1 calc R
N4 N 0.5968(3) 0.7932(2) 0.6183(2) 0.0506(6) Uani 1 1 d .
N5 N 0.5824(3) 0.9824(2) 0.7137(2) 0.0540(6) Uani 1 1 d .
N6 N 0.4012(2) 0.8985(2) 0.5383(2) 0.0523(6) Uani 1 1 d .
H6A H 0.3664 0.9597 0.5565 0.063 Uiso 1 1 calc R
O1 O 0.7030(2) 0.4858(2) 0.51764(19) 0.0583(6) Uani 1 1 d .
O2 O 1.3085(3) 0.1883(3) 0.6012(2) 0.0858(9) Uani 1 1 d .
O3 O 1.3474(2) 0.3025(2) 0.77532(19) 0.0602(6) Uani 1 1 d .
O4 O 0.3508(3) 0.7438(2) 0.3854(2) 0.0808(8) Uani 1 1 d .
O5 O -0.2908(2) 0.9233(3) 0.0480(2) 0.0739(7) Uani 1 1 d .
O6 O -0.2575(2) 1.0460(2) 0.2180(2) 0.0629(6) Uani 1 1 d .
O7 O 0.7887(3) 0.3618(3) 0.1327(2) 0.0803(8) Uani 1 1 d .
O8 O 0.9537(14) 0.2398(14) 0.1790(9) 0.142(7) Uani 0.50 1 d P
O8' O 1.0092(11) 0.3640(15) 0.1572(18) 0.185(9) Uani 0.50 1 d P
O9 O 0.8045(11) 0.2488(12) -0.0226(10) 0.133(7) Uani 0.50 1 d P
O9' O 0.8934(16) 0.1915(10) 0.106(2) 0.188(8) Uani 0.50 1 d P
O10 O 0.9635(12) 0.3912(13) 0.0866(15) 0.149(6) Uani 0.50 1 d P
O10' O 0.842(3) 0.310(2) -0.0230(11) 0.244(12) Uani 0.50 1 d P
Cl Cl 0.88109(8) 0.30708(7) 0.09356(7) 0.0540(2) 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'
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_3
N4 Ag N1 166.45(9) .
N4 Ag O4 77.35(8) .
N1 Ag O4 93.07(8) .
N4 Ag O1 114.98(8) .
N1 Ag O1 73.63(8) .
O4 Ag O1 166.07(8) .
N4 Ag Ag 124.26(7) 2_666
N1 Ag Ag 68.72(7) 2_666
O4 Ag Ag 118.83(8) 2_666
O1 Ag Ag 60.77(6) 2_666
N1 C1 C2 123.1(3) .
N1 C1 H1A 118.5 .
C2 C1 H1A 118.5 .
C1 C2 C3 116.4(3) .
C1 C2 H2A 121.8 .
C3 C2 H2A 121.8 .
N2 C3 C2 122.6(3) .
N2 C3 H3A 118.7 .
C2 C3 H3A 118.7 .
N1 C4 N2 126.1(2) .
N1 C4 N3 121.5(2) .
N2 C4 N3 112.4(2) .
O1 C5 N3 123.0(2) .
O1 C5 C6 120.3(2) .
N3 C5 C6 116.6(2) .
C7 C6 C11 118.7(2) .
C7 C6 C5 124.3(2) .
C11 C6 C5 117.0(2) .
C10 C11 C6 120.6(3) .
C10 C11 H11A 119.7 .
C6 C11 H11A 119.7 .
C9 C10 C11 120.3(3) .
C9 C10 H10A 119.9 .
C11 C10 H10A 119.9 .
C10 C9 C8 119.2(2) .
C10 C9 C12 122.9(3) .
C8 C9 C12 117.9(3) .
C7 C8 C9 120.5(3) .
C7 C8 H8A 119.7 .
C9 C8 H8A 119.7 .
C8 C7 C6 120.6(3) .
C8 C7 H7A 119.7 .
C6 C7 H7A 119.7 .
O2 C12 O3 123.1(3) .
O2 C12 C9 123.8(3) .
O3 C12 C9 113.1(3) .
O3 C13 H13A 109.5 .
O3 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
O3 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
N4 C14 C15 123.3(3) .
N4 C14 H14A 118.3 .
C15 C14 H14A 118.3 .
C14 C15 C16 116.6(3) .
C14 C15 H15A 121.7 .
C16 C15 H15A 121.7 .
N5 C16 C15 122.0(3) .
N5 C16 H16A 119.0 .
C15 C16 H16A 119.0 .
N4 C17 N5 126.7(3) .
N4 C17 N6 121.7(3) .
N5 C17 N6 111.6(3) .
O4 C18 N6 123.3(3) .
O4 C18 C19 120.4(3) .
N6 C18 C19 116.3(3) .
C20 C19 C24 118.8(3) .
C20 C19 C18 123.7(3) .
C24 C19 C18 117.5(3) .
C23 C24 C19 120.8(3) .
C23 C24 H24A 119.6 .
C19 C24 H24A 119.6 .
C24 C23 C22 119.9(3) .
C24 C23 H23A 120.1 .
C22 C23 H23A 120.1 .
C23 C22 C21 119.2(3) .
C23 C22 C25 119.5(3) .
C21 C22 C25 121.3(3) .
C20 C21 C22 120.6(3) .
C20 C21 H21A 119.7 .
C22 C21 H21A 119.7 .
C21 C20 C19 120.7(3) .
C21 C20 H20A 119.7 .
C19 C20 H20A 119.7 .
O5 C25 O6 124.0(3) .
O5 C25 C22 123.9(3) .
O6 C25 C22 112.1(3) .
O6 C26 H26A 109.5 .
O6 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
O6 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C4 N1 C1 115.6(2) .
C4 N1 Ag 128.95(18) .
C1 N1 Ag 113.05(19) .
C4 N2 C3 116.3(3) .
C5 N3 C4 130.3(2) .
C5 N3 H3B 114.8 .
C4 N3 H3B 114.8 .
C17 N4 C14 114.9(3) .
C17 N4 Ag 132.1(2) .
C14 N4 Ag 113.0(2) .
C16 N5 C17 116.4(3) .
C18 N6 C17 132.1(3) .
C18 N6 H6A 113.9 .
C17 N6 H6A 113.9 .
C5 O1 Ag 128.75(18) .
C12 O3 C13 116.7(3) .
C18 O4 Ag 131.0(2) .
C25 O6 C26 116.2(3) .
O9' O8 Cl 69.7(9) .
O9' O8 O8' 113.1(13) .
Cl O8 O8' 53.1(6) .
O10 O8' Cl 69.1(10) .
O10 O8' O8 120.4(13) .
Cl O8' O8 53.3(6) .
O10' O9 Cl 69.0(11) .
O10' O9 O9' 112.4(17) .
Cl O9 O9' 51.6(6) .
O8 O9' Cl 70.1(10) .
O8 O9' O9 121.2(13) .
Cl O9' O9 51.6(6) .
O8' O10 Cl 72.0(12) .
O8' O10 O10' 119.4(16) .
Cl O10 O10' 52.8(8) .
O9 O10' Cl 76.0(16) .
O9 O10' O10 128.4(18) .
Cl O10' O10 54.3(7) .
O10' Cl O10 72.9(12) .
O10' Cl O9' 105.8(11) .
O10 Cl O9' 132.5(8) .
O10' Cl O8' 108.0(13) .
O10 Cl O8' 38.9(9) .
O9' Cl O8' 106.2(9) .
O10' Cl O9 35.0(14) .
O10 Cl O9 106.8(9) .
O9' Cl O9 76.8(10) .
O8' Cl O9 135.8(9) .
O10' Cl O8 138.9(8) .
O10 Cl O8 110.9(8) .
O9' Cl O8 40.2(8) .
O8' Cl O8 73.6(9) .
O9 Cl O8 116.5(9) .
O10' Cl O7 110.3(7) .
O10 Cl O7 108.9(7) .
O9' Cl O7 115.3(6) .
O8' Cl O7 110.9(5) .
O9 Cl O7 106.7(6) .
O8 Cl O7 106.9(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N4 2.277(3) .
Ag N1 2.334(2) .
Ag O4 2.394(2) .
Ag O1 2.423(2) .
Ag Ag 3.1518(7) 2_666
C1 N1 1.347(4) .
C1 C2 1.352(5) .
C1 H1A 0.9300 .
C2 C3 1.369(5) .
C2 H2A 0.9300 .
C3 N2 1.333(4) .
C3 H3A 0.9300 .
C4 N1 1.321(4) .
C4 N2 1.325(4) .
C4 N3 1.399(3) .
C5 O1 1.220(3) .
C5 N3 1.365(3) .
C5 C6 1.491(4) .
C6 C7 1.389(4) .
C6 C11 1.391(4) .
C11 C10 1.385(4) .
C11 H11A 0.9300 .
C10 C9 1.378(4) .
C10 H10A 0.9300 .
C9 C8 1.393(4) .
C9 C12 1.491(4) .
C8 C7 1.374(4) .
C8 H8A 0.9300 .
C7 H7A 0.9300 .
C12 O2 1.203(4) .
C12 O3 1.319(4) .
C13 O3 1.456(3) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 N4 1.349(4) .
C14 C15 1.359(5) .
C14 H14A 0.9300 .
C15 C16 1.378(5) .
C15 H15A 0.9300 .
C16 N5 1.330(4) .
C16 H16A 0.9300 .
C17 N4 1.324(4) .
C17 N5 1.332(4) .
C17 N6 1.402(4) .
C18 O4 1.209(4) .
C18 N6 1.367(4) .
C18 C19 1.488(4) .
C19 C20 1.373(4) .
C19 C24 1.384(4) .
C24 C23 1.380(4) .
C24 H24A 0.9300 .
C23 C22 1.380(4) .
C23 H23A 0.9300 .
C22 C21 1.381(4) .
C22 C25 1.490(4) .
C21 C20 1.372(4) .
C21 H21A 0.9300 .
C20 H20A 0.9300 .
C25 O5 1.201(4) .
C25 O6 1.335(4) .
C26 O6 1.443(4) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
N3 H3B 0.8600 .
N6 H6A 0.8600 .
O7 Cl 1.427(3) .
O8 O9' 0.936(19) .
O8 Cl 1.365(8) .
O8 O8' 1.63(2) .
O8' O10 0.90(2) .
O8' Cl 1.362(9) .
O9 O10' 0.81(3) .
O9 Cl 1.363(8) .
O9 O9' 1.69(2) .
O9' Cl 1.362(9) .
O10 Cl 1.338(9) .
O10 O10' 1.57(2) .
O10' Cl 1.312(11) .
