#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:39:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180480 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/49/7214945.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_7214945
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 B F4 N6 O6'
_chemical_formula_weight         709.18
_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                98.530(9)
_cell_angle_beta                 115.595(9)
_cell_angle_gamma                91.721(9)
_cell_formula_units_Z            2
_cell_length_a                   10.8318(16)
_cell_length_b                   11.5968(12)
_cell_length_c                   12.2368(15)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.45
_cell_measurement_theta_min      4.70
_cell_volume                     1363.3(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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       12
_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            5570
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.8891
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0305P)²+1.9763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                2652
_reflns_number_total             4752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25995h.txt
_cod_data_source_block           8
_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               7214945
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 0.53642(5) 0.62413(5) -0.01934(5) 0.0673(2) Uani 1 1 d .
C4 C 0.5321(5) 0.4274(5) -0.2491(5) 0.0425(14) Uani 1 1 d .
C3 C 0.3562(7) 0.3844(8) -0.4391(6) 0.097(3) Uani 1 1 d .
H3A H 0.3208 0.3495 -0.5216 0.116 Uiso 1 1 calc R
C2 C 0.2708(6) 0.4403(6) -0.3992(6) 0.0664(19) Uani 1 1 d .
H2A H 0.1792 0.4448 -0.4521 0.080 Uiso 1 1 calc R
C1 C 0.3262(6) 0.4890(5) -0.2783(6) 0.0550(17) Uani 1 1 d .
H1A H 0.2702 0.5274 -0.2480 0.066 Uiso 1 1 calc R
C5 C 0.7454(5) 0.4326(4) -0.0529(5) 0.0402(14) Uani 1 1 d .
C6 C 0.8835(5) 0.3869(4) -0.0030(5) 0.0412(14) Uani 1 1 d .
C11 C 0.9677(5) 0.4202(5) 0.1222(5) 0.0438(14) Uani 1 1 d .
H11A H 0.9377 0.4706 0.1702 0.053 Uiso 1 1 calc R
C10 C 1.0947(6) 0.3800(5) 0.1767(5) 0.0459(14) Uani 1 1 d .
H10A H 1.1495 0.4026 0.2609 0.055 Uiso 1 1 calc R
C9 C 1.1408(5) 0.3059(4) 0.1060(5) 0.0418(14) Uani 1 1 d .
C8 C 1.0580(6) 0.2754(5) -0.0195(5) 0.0561(17) Uani 1 1 d .
H8A H 1.0898 0.2277 -0.0679 0.067 Uiso 1 1 calc R
C7 C 0.9313(6) 0.3133(5) -0.0740(5) 0.0515(16) Uani 1 1 d .
H7A H 0.8769 0.2903 -0.1582 0.062 Uiso 1 1 calc R
C12 C 1.2757(6) 0.2565(5) 0.1600(6) 0.0517(16) Uani 1 1 d .
C13 C 1.4878(6) 0.2595(6) 0.3354(6) 0.0681(19) Uani 1 1 d .
H13A H 1.5351 0.2993 0.4194 0.102 Uiso 1 1 calc R
H13B H 1.5412 0.2739 0.2925 0.102 Uiso 1 1 calc R
H13C H 1.4753 0.1768 0.3334 0.102 Uiso 1 1 calc R
C17 C 0.5376(6) 0.8886(5) 0.1278(5) 0.0454(14) Uani 1 1 d .
C16 C 0.7130(6) 0.9822(6) 0.3050(6) 0.0584(17) Uani 1 1 d .
H16A H 0.7504 1.0468 0.3685 0.070 Uiso 1 1 calc R
C15 C 0.7899(6) 0.8907(6) 0.3076(6) 0.0588(17) Uani 1 1 d .
H15A H 0.8784 0.8915 0.3698 0.071 Uiso 1 1 calc R
C14 C 0.7283(7) 0.7973(6) 0.2122(6) 0.0637(18) Uani 1 1 d .
H14A H 0.7783 0.7339 0.2101 0.076 Uiso 1 1 calc R
C18 C 0.3213(6) 0.8285(5) -0.0689(5) 0.0504(15) Uani 1 1 d .
C19 C 0.1809(5) 0.8648(5) -0.1371(5) 0.0433(14) Uani 1 1 d .
C24 C 0.1038(6) 0.8135(5) -0.2598(5) 0.0505(16) Uani 1 1 d .
H24A H 0.1399 0.7575 -0.2972 0.061 Uiso 1 1 calc R
C23 C -0.0252(6) 0.8447(5) -0.3264(5) 0.0531(16) Uani 1 1 d .
H23A H -0.0755 0.8095 -0.4085 0.064 Uiso 1 1 calc R
C22 C -0.0813(6) 0.9273(5) -0.2736(5) 0.0495(15) Uani 1 1 d .
C21 C -0.0047(6) 0.9776(6) -0.1515(6) 0.0644(18) Uani 1 1 d .
H21A H -0.0412 1.0332 -0.1142 0.077 Uiso 1 1 calc R
C20 C 0.1252(6) 0.9467(5) -0.0838(5) 0.0619(18) Uani 1 1 d .
H20A H 0.1753 0.9817 -0.0016 0.074 Uiso 1 1 calc R
C25 C -0.2200(6) 0.9616(6) -0.3475(6) 0.0552(16) Uani 1 1 d .
C26 C -0.3811(6) 1.0958(6) -0.3498(6) 0.075(2) Uani 1 1 d .
H26A H -0.3965 1.1549 -0.2945 0.112 Uiso 1 1 calc R
H26B H -0.4569 1.0353 -0.3861 0.112 Uiso 1 1 calc R
H26C H -0.3733 1.1303 -0.4134 0.112 Uiso 1 1 calc R
N2 N 0.4879(5) 0.3772(5) -0.3661(5) 0.0756(18) Uani 1 1 d .
N1 N 0.4585(4) 0.4845(4) -0.1999(4) 0.0497(13) Uani 1 1 d .
N3 N 0.6703(4) 0.4111(4) -0.1772(4) 0.0445(12) Uani 1 1 d .
H3B H 0.7137 0.3834 -0.2181 0.053 Uiso 1 1 calc R
N5 N 0.5872(5) 0.9835(4) 0.2164(5) 0.0539(13) Uani 1 1 d .
N4 N 0.6011(5) 0.7924(4) 0.1226(4) 0.0521(13) Uani 1 1 d .
N6 N 0.4051(4) 0.8993(4) 0.0388(4) 0.0495(13) Uani 1 1 d .
H6A H 0.3710 0.9617 0.0555 0.059 Uiso 1 1 calc R
O1 O 0.7044(4) 0.4847(4) 0.0180(4) 0.0617(12) Uani 1 1 d .
O2 O 1.3110(4) 0.1830(5) 0.1027(4) 0.0883(16) Uani 1 1 d .
O3 O 1.3536(4) 0.3029(4) 0.2760(4) 0.0624(12) Uani 1 1 d .
O4 O 0.3546(4) 0.7412(4) -0.1138(4) 0.0817(15) Uani 1 1 d .
O5 O -0.2911(4) 0.9200(4) -0.4525(4) 0.0785(14) Uani 1 1 d .
O6 O -0.2546(4) 1.0455(4) -0.2820(4) 0.0663(12) Uani 1 1 d .
B B 0.1187(9) 0.6923(8) -0.5954(8) 0.060(2) Uani 1 1 d .
F1 F 0.2051(4) 0.6438(4) -0.6388(3) 0.0898(13) Uani 1 1 d .
F2 F 0.0247(18) 0.6129(14) -0.6066(19) 0.150(5) Uani 0.60 1 d P
F2' F -0.0146(13) 0.660(2) -0.685(2) 0.115(8) Uani 0.40 1 d P
F3 F 0.1936(11) 0.7406(16) -0.4785(11) 0.123(5) Uani 0.60 1 d P
F3' F 0.128(4) 0.656(3) -0.494(2) 0.167(11) Uani 0.40 1 d P
F4 F 0.060(2) 0.7731(18) -0.6654(17) 0.137(5) Uani 0.60 1 d P
F4' F 0.129(2) 0.8135(13) -0.568(3) 0.135(7) Uani 0.40 1 d P
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_3
N4 Ag N1 165.44(17) .
N4 Ag O4 77.68(15) .
N1 Ag O4 91.82(15) .
N4 Ag O1 115.70(15) .
N1 Ag O1 73.46(14) .
O4 Ag O1 164.28(14) .
N4 Ag Ag 126.18(13) 2_665
N1 Ag Ag 67.75(12) 2_665
O4 Ag Ag 119.05(13) 2_665
O1 Ag Ag 60.96(11) 2_665
N2 C4 N1 126.3(5) .
N2 C4 N3 112.0(4) .
N1 C4 N3 121.6(5) .
N2 C3 C2 123.2(6) .
N2 C3 H3A 118.4 .
C2 C3 H3A 118.4 .
C1 C2 C3 116.4(6) .
C1 C2 H2A 121.8 .
C3 C2 H2A 121.8 .
N1 C1 C2 123.0(5) .
N1 C1 H1A 118.5 .
C2 C1 H1A 118.5 .
O1 C5 N3 123.3(5) .
O1 C5 C6 120.0(5) .
N3 C5 C6 116.7(5) .
C11 C6 C7 118.7(5) .
C11 C6 C5 117.0(5) .
C7 C6 C5 124.3(5) .
C10 C11 C6 121.1(5) .
C10 C11 H11A 119.4 .
C6 C11 H11A 119.4 .
C11 C10 C9 119.9(5) .
C11 C10 H10A 120.0 .
C9 C10 H10A 120.0 .
C10 C9 C8 118.8(5) .
C10 C9 C12 122.5(5) .
C8 C9 C12 118.7(5) .
C7 C8 C9 121.8(5) .
C7 C8 H8A 119.1 .
C9 C8 H8A 119.1 .
C8 C7 C6 119.7(5) .
C8 C7 H7A 120.1 .
C6 C7 H7A 120.1 .
O2 C12 O3 123.0(5) .
O2 C12 C9 123.4(6) .
O3 C12 C9 113.6(5) .
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 C17 N5 126.0(5) .
N4 C17 N6 122.4(5) .
N5 C17 N6 111.6(4) .
N5 C16 C15 123.2(6) .
N5 C16 H16A 118.4 .
C15 C16 H16A 118.4 .
C16 C15 C14 115.7(6) .
C16 C15 H15A 122.2 .
C14 C15 H15A 122.2 .
N4 C14 C15 123.8(6) .
N4 C14 H14A 118.1 .
C15 C14 H14A 118.1 .
O4 C18 N6 124.4(5) .
O4 C18 C19 119.3(5) .
N6 C18 C19 116.3(5) .
C20 C19 C24 118.7(5) .
C20 C19 C18 122.9(5) .
C24 C19 C18 118.4(5) .
C23 C24 C19 120.5(5) .
C23 C24 H24A 119.7 .
C19 C24 H24A 119.7 .
C24 C23 C22 121.1(5) .
C24 C23 H23A 119.5 .
C22 C23 H23A 119.5 .
C23 C22 C21 118.2(5) .
C23 C22 C25 120.4(5) .
C21 C22 C25 121.4(5) .
C22 C21 C20 121.1(5) .
C22 C21 H21A 119.4 .
C20 C21 H21A 119.4 .
C19 C20 C21 120.4(5) .
C19 C20 H20A 119.8 .
C21 C20 H20A 119.8 .
O5 C25 O6 124.2(6) .
O5 C25 C22 124.2(6) .
O6 C25 C22 111.7(5) .
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 N2 C3 115.7(5) .
C4 N1 C1 115.3(5) .
C4 N1 Ag 128.5(4) .
C1 N1 Ag 113.3(3) .
C5 N3 C4 129.7(4) .
C5 N3 H3B 115.2 .
C4 N3 H3B 115.2 .
C16 N5 C17 116.2(5) .
C14 N4 C17 115.0(5) .
C14 N4 Ag 113.4(4) .
C17 N4 Ag 131.5(4) .
C18 N6 C17 131.3(4) .
C18 N6 H6A 114.4 .
C17 N6 H6A 114.4 .
C5 O1 Ag 129.1(4) .
C12 O3 C13 116.9(4) .
C18 O4 Ag 130.1(4) .
C25 O6 C26 116.1(5) .
F2 B F3 111.0(12) .
F2 B F3' 61.9(15) .
F3 B F3' 50.6(13) .
F2 B F4 110.0(11) .
F3 B F4 111.8(12) .
F3' B F4 140.1(11) .
F2 B F1 110.4(9) .
F3 B F1 107.7(8) .
F3' B F1 113.5(11) .
F4 B F1 105.9(8) .
F2 B F2' 48.4(11) .
F3 B F2' 143.7(11) .
F3' B F2' 107.2(19) .
F4 B F2' 64.4(11) .
F1 B F2' 107.9(9) .
F2 B F4' 131.0(11) .
F3 B F4' 64.0(11) .
F3' B F4' 105.3(14) .
F4 B F4' 47.9(10) .
F1 B F4' 117.5(11) .
F2' B F4' 104.7(13) .
F2' F2 B 69.7(14) .
F2' F2 F3' 125(2) .
B F2 F3' 60.1(12) .
F2 F2' B 61.9(11) .
F2 F2' F4 115.5(16) .
B F2' F4 56.8(9) .
F3' F3 B 64.9(12) .
F3' F3 F4' 113.5(18) .
B F3 F4' 60.1(9) .
F3 F3' B 64.5(14) .
F3 F3' F2 120.6(19) .
B F3' F2 58.0(10) .
F4' F4 B 67.8(12) .
F4' F4 F2' 116.7(17) .
B F4 F2' 58.9(9) .
F4 F4' B 64.3(11) .
F4 F4' F3 120.1(16) .
B F4' F3 55.9(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N4 2.275(5) .
Ag N1 2.337(4) .
Ag O4 2.391(4) .
Ag O1 2.411(4) .
Ag Ag 3.1186(12) 2_665
C4 N2 1.327(7) .
C4 N1 1.328(6) .
C4 N3 1.406(6) .
C3 N2 1.330(8) .
C3 C2 1.359(8) .
C3 H3A 0.9300 .
C2 C1 1.354(8) .
C2 H2A 0.9300 .
C1 N1 1.345(6) .
C1 H1A 0.9300 .
C5 O1 1.228(6) .
C5 N3 1.358(6) .
C5 C6 1.499(7) .
C6 C11 1.387(7) .
C6 C7 1.395(7) .
C11 C10 1.376(7) .
C11 H11A 0.9300 .
C10 C9 1.384(7) .
C10 H10A 0.9300 .
C9 C8 1.385(7) .
C9 C12 1.492(7) .
C8 C7 1.361(7) .
C8 H8A 0.9300 .
C7 H7A 0.9300 .
C12 O2 1.199(7) .
C12 O3 1.314(7) .
C13 O3 1.461(6) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C17 N4 1.336(6) .
C17 N5 1.336(7) .
C17 N6 1.400(6) .
C16 N5 1.327(7) .
C16 C15 1.365(8) .
C16 H16A 0.9300 .
C15 C14 1.374(8) .
C15 H15A 0.9300 .
C14 N4 1.332(7) .
C14 H14A 0.9300 .
C18 O4 1.219(6) .
C18 N6 1.355(7) .
C18 C19 1.494(8) .
C19 C20 1.372(7) .
C19 C24 1.389(7) .
C24 C23 1.371(7) .
C24 H24A 0.9300 .
C23 C22 1.376(7) .
C23 H23A 0.9300 .
C22 C21 1.379(8) .
C22 C25 1.484(8) .
C21 C20 1.381(8) .
C21 H21A 0.9300 .
C20 H20A 0.9300 .
C25 O5 1.189(7) .
C25 O6 1.334(7) .
C26 O6 1.454(7) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
N3 H3B 0.8600 .
N6 H6A 0.8600 .
B F2 1.299(14) .
B F3 1.323(12) .
B F3' 1.328(19) .
B F4 1.349(13) .
B F1 1.360(8) .
B F2' 1.381(17) .
B F4' 1.386(17) .
F2 F2' 1.10(2) .
F2 F3' 1.35(3) .
F2' F4 1.45(2) .
F3 F3' 1.13(3) .
F3 F4' 1.44(2) .
F4 F4' 1.110(18) .
