#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:46:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180482 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/51/7215192.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_7215192
loop_
_publ_author_name
'Patil, Komal M.'
'Cameron, Scott A.'
'Moratti, Stephen C.'
'Hanton, Lyall R.'
_publ_section_title
;
 Effect of anion on Ag(i) meso-helical chains formed with
 4,4′-dipyridyl ketone: solvent versus anion bridging and anion
 effects on the strength of ligand binding
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              4587
_journal_paper_doi               10.1039/c4ce00155a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C24 H18 Ag2 F6 N4 O9 S2'
_chemical_formula_weight         900.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.000
_cell_angle_beta                 95.529(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   13.7574(9)
_cell_length_b                   11.2371(8)
_cell_length_c                   19.0368(12)
_cell_measurement_reflns_used    8857
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      38.95
_cell_measurement_theta_min      2.64
_cell_volume                     2929.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22092
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2862
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0199
_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)+(0.0206P)²+5.7462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                2803
_reflns_number_total             2862
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4ce00155a2.cif
_cod_data_source_block           Complex_1(kp03_07)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7215192--7215200.cif.
;
_cod_original_cell_volume        2929.3(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7215192
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'
'-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
C1 C 0.80830(15) 0.20098(18) 0.17557(10) 0.0172(4) Uani 1 1 d . . .
H1 H 0.8264 0.2765 0.1617 0.021 Uiso 1 1 calc R . .
C2 C 0.86015(14) 0.14950(17) 0.23347(10) 0.0161(4) Uani 1 1 d . . .
H2 H 0.9118 0.1898 0.2581 0.019 Uiso 1 1 calc R . .
C3 C 0.83376(14) 0.03624(17) 0.25431(10) 0.0157(4) Uani 1 1 d . . .
C4 C 0.75595(15) -0.01973(19) 0.21554(11) 0.0192(4) Uani 1 1 d . . .
H4 H 0.7369 -0.0957 0.2279 0.023 Uiso 1 1 calc R . .
C5 C 0.70720(15) 0.03769(19) 0.15876(11) 0.0204(4) Uani 1 1 d . . .
H5 H 0.6547 -0.0003 0.1337 0.024 Uiso 1 1 calc R . .
C6 C 0.89038(14) -0.02852(18) 0.31384(10) 0.0161(4) Uani 1 1 d . . .
C7 C 0.95047(14) 0.04095(17) 0.36988(10) 0.0154(4) Uani 1 1 d . . .
C8 C 0.92339(14) 0.15216(17) 0.39358(10) 0.0162(4) Uani 1 1 d . . .
H8 H 0.8653 0.1873 0.3751 0.019 Uiso 1 1 calc R . .
C9 C 0.98398(15) 0.20971(18) 0.44489(10) 0.0176(4) Uani 1 1 d . . .
H9 H 0.9656 0.2842 0.4603 0.021 Uiso 1 1 calc R . .
C10 C 1.09367(15) 0.05352(18) 0.45166(10) 0.0172(4) Uani 1 1 d . . .
H10 H 1.1512 0.0192 0.4719 0.021 Uiso 1 1 calc R . .
C11 C 1.03719(15) -0.00873(17) 0.40035(10) 0.0165(4) Uani 1 1 d . . .
H11 H 1.0569 -0.0834 0.3862 0.020 Uiso 1 1 calc R . .
C12 C 0.63149(16) 0.15156(18) 0.38942(13) 0.0312(5) Uani 1 1 d D . .
N1 N 0.73306(12) 0.14718(15) 0.13835(9) 0.0177(3) Uani 1 1 d . . .
N2 N 1.06854(12) 0.16226(15) 0.47353(8) 0.0171(3) Uani 1 1 d . . .
O1 O 0.89121(11) -0.13650(13) 0.31526(8) 0.0219(3) Uani 1 1 d . . .
S2 S 0.64405(4) 0.00370(5) 0.42645(3) 0.02116(12) Uani 1 1 d D A .
Ag1 Ag 0.655652(11) 0.244144(14) 0.054178(8) 0.02055(7) Uani 1 1 d . . .
O2 O 0.5000 -0.1299(2) 0.2500 0.0720(12) Uani 1 2 d SD . .
H2A H 0.518(4) -0.077(3) 0.2839(17) 0.108 Uiso 1 1 d D . .
O11 O 0.5708(15) -0.0612(10) 0.3815(12) 0.032(4) Uani 0.36(4) 1 d PD A 1
O12 O 0.622(2) 0.0164(12) 0.4975(5) 0.050(4) Uani 0.36(4) 1 d PD A 1
O13 O 0.7426(9) -0.0288(15) 0.4160(14) 0.026(4) Uani 0.36(4) 1 d PD A 1
F11 F 0.5420(7) 0.197(3) 0.3882(12) 0.029(3) Uani 0.36(4) 1 d PD A 1
F12 F 0.6616(10) 0.1631(13) 0.3266(5) 0.033(2) Uani 0.36(4) 1 d PD A 1
F13 F 0.6892(9) 0.2201(12) 0.4349(6) 0.044(3) Uani 0.36(4) 1 d PD A 1
O12A O 0.6399(12) 0.0241(8) 0.5005(3) 0.060(3) Uani 0.64(4) 1 d PD A 2
O11A O 0.5618(8) -0.0578(6) 0.3915(7) 0.036(2) Uani 0.64(4) 1 d PD A 2
O13A O 0.7379(6) -0.0363(9) 0.4072(8) 0.025(2) Uani 0.64(4) 1 d PD A 2
F12A F 0.6951(5) 0.2312(7) 0.4153(11) 0.084(3) Uani 0.64(4) 1 d PD A 2
F13A F 0.6382(13) 0.1447(13) 0.3193(4) 0.072(3) Uani 0.64(4) 1 d PD A 2
F11A F 0.5417(5) 0.1918(15) 0.3967(8) 0.033(2) Uani 0.64(4) 1 d PD A 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N1 C1 C2 123.10(19) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 118.81(18) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
C4 C3 C2 118.08(18) . .
C4 C3 C6 119.92(18) . .
C2 C3 C6 121.89(18) . .
C5 C4 C3 119.79(19) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 122.14(19) . .
N1 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
O1 C6 C3 120.32(18) . .
O1 C6 C7 119.99(17) . .
C3 C6 C7 119.61(17) . .
C8 C7 C11 118.06(18) . .
C8 C7 C6 123.38(17) . .
C11 C7 C6 118.55(18) . .
C9 C8 C7 119.16(18) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
N2 C9 C8 122.66(19) . .
N2 C9 H9 118.7 . .
C8 C9 H9 118.7 . .
N2 C10 C11 122.37(18) . .
N2 C10 H10 118.8 . .
C11 C10 H10 118.8 . .
C10 C11 C7 119.58(18) . .
C10 C11 H11 120.2 . .
C7 C11 H11 120.2 . .
F12 C12 F12A 91.0(9) . .
F12 C12 F11 108.6(9) . .
F12A C12 F11 108.9(13) . .
F12 C12 F11A 116.0(12) . .
F12A C12 F11A 108.7(6) . .
F11 C12 F11A 7.5(19) . .
F12 C12 F13A 17.1(9) . .
F12A C12 F13A 107.7(5) . .
F11 C12 F13A 99.0(13) . .
F11A C12 F13A 105.9(5) . .
F12 C12 F13 108.0(6) . .
F12A C12 F13 17.5(10) . .
F11 C12 F13 105.9(8) . .
F11A C12 F13 103.4(10) . .
F13A C12 F13 124.9(8) . .
F12 C12 S2 114.9(7) . .
F12A C12 S2 116.4(7) . .
F11 C12 S2 114.6(14) . .
F11A C12 S2 109.0(8) . .
F13A C12 S2 108.7(6) . .
F13 C12 S2 104.1(7) . .
C1 N1 C5 118.09(17) . .
C1 N1 Ag1 118.05(14) . .
C5 N1 Ag1 123.75(14) . .
C9 N2 C10 118.14(17) . .
C9 N2 Ag1 120.01(14) . 8_556
C10 N2 Ag1 121.80(13) . 8_556
O12 S2 O11A 105.2(16) . .
O12 S2 O12A 10.3(17) . .
O11A S2 O12A 115.4(5) . .
O12 S2 O13 116.4(7) . .
O11A S2 O13 121.8(15) . .
O12A S2 O13 107.7(16) . .
O12 S2 O13A 123.1(15) . .
O11A S2 O13A 114.6(4) . .
O12A S2 O13A 114.8(5) . .
O13 S2 O13A 7.7(17) . .
O12 S2 O11 114.4(7) . .
O11A S2 O11 9.4(17) . .
O12A S2 O11 124.6(15) . .
O13 S2 O11 113.7(7) . .
O13A S2 O11 106.3(15) . .
O12 S2 C12 105.0(5) . .
O11A S2 C12 102.7(3) . .
O12A S2 C12 103.0(4) . .
O13 S2 C12 103.6(6) . .
O13A S2 C12 103.9(3) . .
O11 S2 C12 101.3(5) . .
N2 Ag1 N1 175.71(6) 8_455 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.341(3) .
C1 C2 1.381(3) .
C1 H1 0.9300 .
C2 C3 1.392(3) .
C2 H2 0.9300 .
C3 C4 1.391(3) .
C3 C6 1.500(3) .
C4 C5 1.376(3) .
C4 H4 0.9300 .
C5 N1 1.348(3) .
C5 H5 0.9300 .
C6 O1 1.214(3) .
C6 C7 1.504(3) .
C7 C8 1.392(3) .
C7 C11 1.392(3) .
C8 C9 1.382(3) .
C8 H8 0.9300 .
C9 N2 1.346(3) .
C9 H9 0.9300 .
C10 N2 1.347(3) .
C10 C11 1.379(3) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 F12 1.309(8) .
C12 F12A 1.313(6) .
C12 F11 1.333(9) .
C12 F11A 1.336(5) .
C12 F13A 1.349(6) .
C12 F13 1.357(6) .
C12 S2 1.807(2) .
N1 Ag1 2.1354(17) .
N2 Ag1 2.1318(17) 8_556
S2 O12 1.419(8) .
S2 O11A 1.434(5) .
S2 O12A 1.435(5) .
S2 O13 1.437(8) .
S2 O13A 1.447(5) .
S2 O11 1.454(7) .
Ag1 N2 2.1318(17) 8_455
O2 H2A 0.891(10) .
