#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:28:12 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177881 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/80/7118072.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_7118072
loop_
_publ_author_name
'Savić, Nada D.'
'Glišić, Biljana Đ.'
'Wadepohl, Hubert'
'Pavic, Aleksandar'
'Senerovic, Lidija'
'Nikodinovic-Runic, Jasmina'
'Djuran, Miloš I.'
_publ_section_title
;
 Silver(i) complexes with quinazoline and phthalazine: synthesis,
 structural characterization and evaluation of biological activities
;
_journal_issue                   2
_journal_name_full               'Med. Chem. Commun.'
_journal_page_first              282
_journal_paper_doi               10.1039/C5MD00494B
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C20 H18 Ag2 N6, 2(B F4)'
_chemical_formula_sum            'C20 H18 Ag2 B2 F8 N6'
_chemical_formula_weight         731.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                co_bg18
_audit_creation_date             2015-01-24
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_audit_update_record
;
2015-09-18 deposited with the CCDC.
2015-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                110.495(12)
_cell_angle_beta                 99.220(9)
_cell_angle_gamma                98.036(11)
_cell_formula_units_Z            1
_cell_length_a                   7.544(3)
_cell_length_b                   8.109(4)
_cell_length_c                   11.175(5)
_cell_measurement_reflns_used    8144
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.38
_cell_measurement_theta_min      2.71
_cell_volume                     617.7(5)
_computing_cell_refinement
;
SAINT (see _computing_data_reduction). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction
'SAINT V8.34A (Bruker AXS, 1997-2013),SADABS-2014_4 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material
'encif (Wadepohl, 2009-14); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.19
_diffrn_detector_type            CCD-PXL-KAF2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15499
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.386
_diffrn_reflns_theta_min         1.997
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         4134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0209P)²+0.3500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3860
_reflns_number_total             4134
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5md00494b2.cif
_cod_data_source_block           co_bg18
_cod_depositor_comments
'Adding full bibliography for 7118071--7118072.cif.'
_cod_database_code               7118072
_audit_block_refno               2331
_audit_block_usercomment         BG79
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.825
_shelx_estimated_absorpt_t_min   0.609
_shelxl_version_number           2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group with stretchable bonds:
 C10(H10A,H10B,H10C)
;
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Ag Ag 1.01512(2) 0.83795(2) 0.85920(2) 0.01622(4) Uani 1 1 d .
N1 N 0.87154(16) 0.75149(15) 1.00274(11) 0.0132(2) Uani 1 1 d .
N2 N 0.84602(16) 0.88543(15) 1.11175(12) 0.0144(2) Uani 1 1 d .
N3 N 0.94961(19) 0.56576(17) 0.69556(13) 0.0200(2) Uani 1 1 d .
C1 C 0.76600(19) 0.84191(18) 1.19518(14) 0.0155(2) Uani 1 1 d .
H1 H 0.748(3) 0.944(3) 1.270(2) 0.019 Uiso 1 1 d R
C2 C 0.70368(18) 0.66207(18) 1.18310(13) 0.0137(2) Uani 1 1 d .
C3 C 0.6182(2) 0.6173(2) 1.27441(15) 0.0187(3) Uani 1 1 d .
H3 H 0.600(3) 0.717(3) 1.352(2) 0.022 Uiso 1 1 d R
C4 C 0.5611(2) 0.4385(2) 1.25228(16) 0.0200(3) Uani 1 1 d .
H4 H 0.507(3) 0.405(3) 1.313(2) 0.024 Uiso 1 1 d R
C5 C 0.5869(2) 0.3014(2) 1.14091(15) 0.0181(3) Uani 1 1 d .
H5 H 0.545(3) 0.183(3) 1.131(2) 0.022 Uiso 1 1 d R
C6 C 0.66948(19) 0.34294(18) 1.05075(15) 0.0155(2) Uani 1 1 d .
H6 H 0.688(3) 0.246(3) 0.973(2) 0.019 Uiso 1 1 d R
C7 C 0.72883(17) 0.52567(17) 1.07177(13) 0.0125(2) Uani 1 1 d .
C8 C 0.81376(18) 0.58236(17) 0.98432(13) 0.0125(2) Uani 1 1 d .
H8 H 0.831(3) 0.494(3) 0.9059(19) 0.015 Uiso 1 1 d R
C9 C 0.9267(2) 0.42461(19) 0.61825(14) 0.0170(3) Uani 1 1 d .
C10 C 0.8983(2) 0.2455(2) 0.51722(16) 0.0247(3) Uani 1 1 d .
H10A H 0.7866(18) 0.2186(9) 0.4624(12) 0.037 Uiso 1 1 calc GR
H10B H 0.9036(19) 0.1636(12) 0.5552(6) 0.037 Uiso 1 1 calc GR
H10C H 0.9871(17) 0.2427(6) 0.4710(11) 0.037 Uiso 1 1 calc GR
F1 F 0.28512(14) 0.03011(13) 0.17717(10) 0.02429(19) Uani 1 1 d .
F2 F 0.25354(19) -0.19039(13) 0.25653(11) 0.0355(3) Uani 1 1 d .
F3 F 0.20571(15) 0.08448(14) 0.37302(11) 0.0288(2) Uani 1 1 d .
F4 F 0.49397(16) 0.0491(2) 0.35281(13) 0.0484(3) Uani 1 1 d .
B B 0.3102(2) -0.0066(2) 0.29130(17) 0.0184(3) 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'
Ag Ag -0.8971 1.1015 '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'
F F 0.0171 0.0103 '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'
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
N2 Ag N1 127.44(4) 2_777 .
N2 Ag N3 135.49(5) 2_777 .
N3 Ag N1 96.99(5) . .
N2 N1 Ag 117.88(8) . .
C8 N1 Ag 122.87(9) . .
C8 N1 N2 119.26(12) . .
N1 N2 Ag 114.12(9) . 2_777
C1 N2 Ag 125.67(9) . 2_777
C1 N2 N1 119.65(12) . .
C9 N3 Ag 174.77(13) . .
N2 C1 H1 115.8(12) . .
N2 C1 C2 124.18(13) . .
C2 C1 H1 120.0(12) . .
C3 C2 C1 123.48(13) . .
C7 C2 C1 116.16(12) . .
C7 C2 C3 120.35(13) . .
C2 C3 H3 118.7(12) . .
C4 C3 C2 118.64(14) . .
C4 C3 H3 122.6(12) . .
C3 C4 H4 120.3(13) . .
C3 C4 C5 121.11(14) . .
C5 C4 H4 118.6(13) . .
C4 C5 H5 117.5(13) . .
C6 C5 C4 120.90(13) . .
C6 C5 H5 121.6(13) . .
C5 C6 H6 120.5(12) . .
C5 C6 C7 118.80(13) . .
C7 C6 H6 120.7(12) . .
C2 C7 C6 120.20(13) . .
C2 C7 C8 116.68(12) . .
C6 C7 C8 123.12(13) . .
N1 C8 C7 124.05(12) . .
N1 C8 H8 116.3(11) . .
C7 C8 H8 119.6(11) . .
N3 C9 C10 178.76(16) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
F2 B F1 108.46(13) . .
F2 B F3 109.73(13) . .
F3 B F1 109.34(13) . .
F4 B F1 108.64(13) . .
F4 B F2 110.34(15) . .
F4 B F3 110.30(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N1 2.3173(13) .
Ag N2 2.2267(15) 2_777
Ag N3 2.2447(15) .
N1 N2 1.3812(16) .
N1 C8 1.3113(18) .
N2 Ag 2.2267(14) 2_777
N2 C1 1.3074(19) .
N3 C9 1.1361(19) .
C1 H1 0.99(2) .
C1 C2 1.420(2) .
C2 C3 1.412(2) .
C2 C7 1.4064(19) .
C3 H3 1.00(2) .
C3 C4 1.375(2) .
C4 H4 0.94(2) .
C4 C5 1.411(2) .
C5 H5 0.93(2) .
C5 C6 1.377(2) .
C6 H6 0.99(2) .
C6 C7 1.4100(19) .
C7 C8 1.4177(19) .
C8 H8 0.96(2) .
C9 C10 1.455(2) .
C10 H10A 0.907(13) .
C10 H10B 0.907(13) .
C10 H10C 0.907(13) .
F1 B 1.398(2) .
F2 B 1.385(2) .
F3 B 1.3865(19) .
F4 B 1.379(2) .
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_4
Ag N1 N2 Ag -7.93(12) . 2_777
Ag N1 N2 C1 -179.81(10) . .
Ag N1 C8 C7 178.70(10) . .
Ag N2 C1 C2 -169.88(10) 2_777 .
N1 N2 C1 C2 1.0(2) . .
N2 N1 C8 C7 -1.6(2) . .
N2 C1 C2 C3 179.71(14) . .
N2 C1 C2 C7 -1.3(2) . .
C1 C2 C3 C4 179.23(14) . .
C1 C2 C7 C6 -179.34(13) . .
C1 C2 C7 C8 0.17(18) . .
C2 C3 C4 C5 0.0(2) . .
C2 C7 C8 N1 1.2(2) . .
C3 C2 C7 C6 -0.3(2) . .
C3 C2 C7 C8 179.24(13) . .
C3 C4 C5 C6 -0.3(2) . .
C4 C5 C6 C7 0.2(2) . .
C5 C6 C7 C2 0.0(2) . .
C5 C6 C7 C8 -179.45(13) . .
C6 C7 C8 N1 -179.29(13) . .
C7 C2 C3 C4 0.2(2) . .
C8 N1 N2 Ag 172.31(10) . 2_777
C8 N1 N2 C1 0.44(19) . .
