#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:39:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179801 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/97/7009706.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_7009706
loop_
_publ_author_name
'Yang, Shi-Ping'
'Chen, Xiao-Ming'
'Ji, Liang-Nian'
_publ_section_title
;
 Influence of the counter ions and ligands on structures of silver(I)
 helicates with di-Schiff bases containing imidazole groups
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2337
_journal_paper_doi               10.1039/b002837l
_journal_year                    2000
_chemical_formula_sum            'C29 H36 Ag3 F9 N12 O9 S3'
_chemical_formula_weight         1287.49
_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                90.00
_cell_angle_beta                 116.300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.535(6)
_cell_length_b                   14.760(4)
_cell_length_c                   13.575(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     4407.1(18)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL Version 5 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.480
_diffrn_measured_fraction_theta_max 0.480
_diffrn_measurement_device_type  'Siemens R3m'
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4460
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 118
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4344
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0572P)²+19.1106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                2887
_reflns_number_total             4344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002837l.txt
_cod_data_source_block           complex_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'MONOCINIC' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+19.1106P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+19.1106P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4407.1(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7009706
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.0000 0.29106(5) 0.2500 0.05747(18) Uani 1 d S . .
Ag2 Ag -0.07368(2) 0.38055(3) 0.05042(4) 0.06284(15) Uani 1 d . . .
N1 N -0.1267(2) 0.2608(3) -0.0060(4) 0.0583(13) Uani 1 d . . .
N2 N -0.1556(2) 0.1216(4) -0.0614(4) 0.0669(14) Uani 1 d . . .
N3 N -0.0023(2) 0.1854(4) 0.1113(5) 0.0678(15) Uani 1 d . . .
N4 N 0.0782(2) 0.3498(3) 0.2186(4) 0.0527(12) Uani 1 d . . .
N5 N 0.0606(2) 0.5905(4) 0.1787(4) 0.0628(14) Uani 1 d . . .
N6 N -0.0164(2) 0.4957(3) 0.1086(4) 0.0595(13) Uani 1 d . . .
C1 C -0.1893(3) 0.2563(5) -0.0560(6) 0.075(2) Uani 1 d . . .
H1A H -0.2162 0.3060 -0.0641 0.100 Uiso 1 d R . .
C2 C -0.2066(3) 0.1709(5) -0.0894(6) 0.084(2) Uani 1 d . . .
H2A H -0.2475 0.1488 -0.1270 0.100 Uiso 1 d R . .
C3 C -0.1543(4) 0.0243(5) -0.0849(7) 0.095(3) Uani 1 d . . .
H3A H -0.1129 0.0042 -0.0569 0.100 Uiso 1 d R . .
H3B H -0.1746 -0.0094 -0.0506 0.100 Uiso 1 d R . .
H3C H -0.1746 0.0150 -0.1629 0.100 Uiso 1 d R . .
C4 C -0.1079(3) 0.1775(4) -0.0101(4) 0.0532(14) Uani 1 d . . .
C5 C -0.0451(3) 0.1461(4) 0.0334(5) 0.0598(16) Uani 1 d . . .
H5A H -0.0361 0.0936 0.0016 0.100 Uiso 1 d R . .
C6 C 0.0591(3) 0.1464(5) 0.1478(8) 0.096(3) Uani 1 d . . .
H6A H 0.0564 0.0970 0.0998 0.100 Uiso 1 d R . .
H6B H 0.0717 0.1220 0.2202 0.100 Uiso 1 d R . .
C7 C 0.1045(4) 0.2072(6) 0.1540(8) 0.107(3) Uani 1 d . . .
H7A H 0.0891 0.2361 0.0835 0.100 Uiso 1 d R . .
H7B H 0.1394 0.1724 0.1624 0.100 Uiso 1 d R . .
C8 C 0.1262(3) 0.2821(5) 0.2385(5) 0.0666(17) Uani 1 d . . .
H8A H 0.1385 0.2553 0.3096 0.100 Uiso 1 d R . .
H8B H 0.1609 0.3118 0.2381 0.100 Uiso 1 d R . .
C9 C 0.0883(3) 0.4300(4) 0.1967(5) 0.0570(15) Uani 1 d . . .
H9A H 0.1276 0.4432 0.2013 0.100 Uiso 1 d R . .
C10 C 0.0445(3) 0.5019(4) 0.1645(4) 0.0560(15) Uani 1 d . . .
C11 C 0.1216(3) 0.6274(5) 0.2419(6) 0.077(2) Uani 1 d . . .
H11A H 0.1506 0.5788 0.2662 0.100 Uiso 1 d R . .
H11B H 0.1313 0.6682 0.1968 0.100 Uiso 1 d R . .
H11C H 0.1230 0.6595 0.3045 0.100 Uiso 1 d R . .
C12 C 0.0092(3) 0.6415(5) 0.1326(5) 0.0713(19) Uani 1 d . . .
H12A H 0.0072 0.7065 0.1308 0.100 Uiso 1 d R . .
C13 C -0.0383(3) 0.5826(4) 0.0897(5) 0.0632(17) Uani 1 d . . .
H13A H -0.0804 0.5992 0.0520 0.100 Uiso 1 d R . .
S1 S -0.22286(9) 0.50642(14) -0.07460(19) 0.0867(6) Uani 1 d . . .
O1 O -0.2785(3) 0.4564(4) -0.1121(6) 0.114(2) Uani 1 d U . .
O2 O -0.1811(3) 0.4840(4) 0.0322(7) 0.164(4) Uani 1 d U . .
O3 O -0.2026(4) 0.5106(5) -0.1550(8) 0.178(3) Uani 1 d U . .
C14 C -0.2441(4) 0.6205(6) -0.0637(9) 0.103(3) Uani 1 d U . .
F1 F -0.2641(3) 0.6298(4) 0.0084(6) 0.160(2) Uani 1 d U . .
F2 F -0.2868(3) 0.6515(4) -0.1555(6) 0.171(3) Uani 1 d U . .
F3 F -0.1955(3) 0.6745(4) -0.0340(6) 0.148(2) Uani 1 d U . .
S2 S -0.02363(18) 0.9027(2) 0.2303(4) 0.0904(16) Uani 0.50 d PD . 1
O4 O -0.0486(7) 0.8183(5) 0.1800(10) 0.168(5) Uani 0.50 d PD . 1
O5 O -0.0319(7) 0.9193(10) 0.3270(9) 0.193(6) Uani 0.50 d PD . 1
O6 O -0.0359(8) 0.9776(6) 0.1605(9) 0.172(6) Uani 0.50 d PD . 1
C15 C 0.0565(5) 0.8892(7) 0.2885(9) 0.0904(16) Uani 0.50 d PD A 2
F4 F 0.0780(7) 0.8274(7) 0.3676(10) 0.168(5) Uani 0.50 d PD A 2
F5 F 0.0742(7) 0.8670(11) 0.2129(10) 0.193(6) Uani 0.50 d PD A 2
F6 F 0.0852(6) 0.9666(6) 0.3325(10) 0.172(6) Uani 0.50 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
_geom_angle_publ_flag
N4 Ag1 N4 136.0(2) 2 . yes
N4 Ag1 N3 130.44(16) 2 . yes
N4 Ag1 N3 80.41(17) . . yes
N4 Ag1 N3 80.41(17) 2 2 yes
N4 Ag1 N3 130.44(16) . 2 yes
N3 Ag1 N3 100.0(3) . 2 yes
N4 Ag1 Ag2 76.78(11) 2 . yes
N4 Ag1 Ag2 83.04(12) . . yes
N3 Ag1 Ag2 76.81(13) . . yes
N3 Ag1 Ag2 145.90(12) 2 . yes
N4 Ag1 Ag2 83.04(12) 2 2 yes
N4 Ag1 Ag2 76.78(12) . 2 yes
N3 Ag1 Ag2 145.90(12) . 2 yes
N3 Ag1 Ag2 76.81(13) 2 2 yes
Ag2 Ag1 Ag2 124.37(4) . 2 yes
N6 Ag2 N1 176.84(19) . . yes
N6 Ag2 Ag1 88.90(13) . . yes
N1 Ag2 Ag1 89.22(13) . . yes
C4 N1 C1 105.5(5) . . ?
C4 N1 Ag2 128.2(4) . . yes
C1 N1 Ag2 126.0(4) . . yes
C4 N2 C2 107.5(6) . . ?
C4 N2 C3 127.7(6) . . ?
C2 N2 C3 124.8(6) . . ?
C5 N3 C6 116.8(6) . . ?
C5 N3 Ag1 132.4(4) . . yes
C6 N3 Ag1 108.7(4) . . yes
C9 N4 C8 116.9(5) . . ?
C9 N4 Ag1 131.0(4) . . yes
C8 N4 Ag1 111.9(4) . . yes
C10 N5 C12 108.5(6) . . ?
C10 N5 C11 127.0(6) . . ?
C12 N5 C11 124.2(6) . . ?
C10 N6 C13 106.7(5) . . ?
C10 N6 Ag2 130.6(4) . . yes
C13 N6 Ag2 122.7(4) . . yes
C2 C1 N1 109.1(6) . . ?
C1 C2 N2 107.2(6) . . ?
N1 C4 N2 110.6(5) . . ?
N1 C4 C5 127.1(5) . . ?
N2 C4 C5 122.3(5) . . ?
N3 C5 C4 122.3(6) . . ?
C7 C6 N3 115.8(7) . . ?
C6 C7 C8 121.0(8) . . ?
N4 C8 C7 111.9(5) . . ?
N4 C9 C10 124.3(6) . . ?
N6 C10 N5 109.1(5) . . ?
N6 C10 C9 128.0(5) . . ?
N5 C10 C9 122.6(6) . . ?
N5 C12 C13 106.7(6) . . ?
C12 C13 N6 109.1(6) . . ?
O3 S1 O2 118.3(6) . . ?
O3 S1 O1 111.2(5) . . ?
O2 S1 O1 113.1(5) . . ?
O3 S1 C14 104.0(5) . . ?
O2 S1 C14 104.1(4) . . ?
O1 S1 C14 104.4(4) . . ?
F1 C14 F2 105.9(8) . . ?
F1 C14 F3 107.3(9) . . ?
F2 C14 F3 108.0(8) . . ?
F1 C14 S1 112.9(7) . . ?
F2 C14 S1 113.0(7) . . ?
F3 C14 S1 109.4(6) . . ?
O6 S2 O4 116.7(6) . . ?
O6 S2 O5 114.2(7) . . ?
O4 S2 O5 112.5(7) . . ?
O6 S2 C15 104.7(8) . . ?
O4 S2 C15 105.8(8) . . ?
O5 S2 C15 101.0(8) . . ?
F5 C15 F4 107.8(11) . . ?
F5 C15 F6 105.6(11) . . ?
F4 C15 F6 106.5(9) . . ?
F5 C15 S2 111.3(9) . . ?
F4 C15 S2 113.8(10) . . ?
F6 C15 S2 111.4(9) . . ?
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 N4 2.310(5) 2 yes
Ag1 N4 2.310(5) . yes
Ag1 N3 2.426(5) . yes
Ag1 N3 2.426(5) 2 yes
Ag1 Ag2 2.8307(7) . yes
Ag1 Ag2 2.8307(7) 2 yes
Ag2 N6 2.123(5) . yes
Ag2 N1 2.126(5) . yes
N1 C4 1.323(7) . ?
N1 C1 1.378(8) . ?
N2 C4 1.345(7) . ?
N2 C2 1.348(8) . ?
N2 C3 1.474(8) . ?
N3 C5 1.255(7) . ?
N3 C6 1.477(8) . ?
N4 C9 1.272(7) . ?
N4 C8 1.475(8) . ?
N5 C10 1.354(7) . ?
N5 C12 1.359(8) . ?
N5 C11 1.462(8) . ?
N6 C10 1.345(7) . ?
N6 C13 1.370(8) . ?
C1 C2 1.344(10) . ?
C4 C5 1.460(8) . ?
C6 C7 1.405(11) . ?
C7 C8 1.510(10) . ?
C9 C10 1.434(8) . ?
C12 C13 1.360(9) . ?
S1 O3 1.387(7) . ?
S1 O2 1.395(7) . ?
S1 O1 1.431(6) . ?
S1 C14 1.788(9) . ?
C14 F1 1.282(11) . ?
C14 F2 1.306(10) . ?
C14 F3 1.340(10) . ?
S2 S2 1.040(8) 2 ?
S2 O6 1.400(7) . ?
S2 O4 1.422(7) . ?
S2 O5 1.436(8) . ?
S2 C15 1.775(11) . ?
C15 F5 1.323(9) . ?
C15 F4 1.327(9) . ?
C15 F6 1.336(9) . ?
