#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:30:41 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179666 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/19/4511930.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_4511930
loop_
_publ_author_name
'Banerjee, Kaustuv'
'Roy, Sandipan'
'Biradha, Kumar'
_publ_section_title
;
 Design, Synthesis, and Photoluminescence Properties of One-, Two-, and
 Three-Dimensional Coordination Polymers: Anion-Assisted Argentophillic
 Interactions as Building Blocks
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5164
_journal_paper_doi               10.1021/cg500898c
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C44 H40 Ag2 N4 O11 S2'
_chemical_formula_weight         1080.66
_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                 90.677(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.0884(16)
_cell_length_b                   10.7929(8)
_cell_length_c                   16.1990(11)
_cell_measurement_temperature    293(2)
_cell_volume                     4211.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25495
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.097
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0387
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                2842
_reflns_number_total             3906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500898c_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 4511930--4511934.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4511930
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
Ag1 Ag 0.039481(13) 0.99083(3) 0.07634(2) 0.05134(17) Uani 1 1 d .
N11 N -0.02796(12) 0.9228(3) 0.14997(19) 0.0374(8) Uani 1 1 d .
O1 O -0.19910(14) 1.2994(3) 0.3178(2) 0.0595(9) Uani 1 1 d .
C1 C -0.21399(17) 1.1941(4) 0.3342(2) 0.0403(9) Uani 1 1 d .
C2 C -0.18498(16) 1.0772(3) 0.3109(2) 0.0345(8) Uani 1 1 d .
C3 C -0.21699(18) 0.9693(4) 0.3437(3) 0.0449(10) Uani 1 1 d .
H3A H -0.1948 0.9242 0.3840 0.054 Uiso 1 1 calc .
H3B H -0.2271 0.9132 0.2992 0.054 Uiso 1 1 calc .
C4 C -0.2689(2) 1.0217(4) 0.3838(3) 0.0559(13) Uani 1 1 d .
H4A H -0.3019 0.9942 0.3541 0.067 Uiso 1 1 calc .
H4B H -0.2713 0.9940 0.4406 0.067 Uiso 1 1 calc .
C5 C -0.26448(15) 1.1605(3) 0.3805(2) 0.0377(9) Uani 1 1 d .
C11 C -0.10543(16) 0.9772(3) 0.2369(2) 0.0354(9) Uani 1 1 d .
C12 C -0.06149(17) 1.0065(3) 0.1845(3) 0.0370(9) Uani 1 1 d .
H12 H -0.0552 1.0897 0.1729 0.044 Uiso 1 1 calc R
C13 C -0.03686(16) 0.8021(4) 0.1676(2) 0.0408(9) Uani 1 1 d .
H13 H -0.0140 0.7426 0.1441 0.049 Uiso 1 1 calc R
C14 C -0.07814(17) 0.7647(4) 0.2186(3) 0.0449(10) Uani 1 1 d .
H14 H -0.0832 0.6808 0.2292 0.054 Uiso 1 1 calc R
C15 C -0.11261(16) 0.8513(4) 0.2548(3) 0.0424(10) Uani 1 1 d .
H15 H -0.1403 0.8261 0.2906 0.051 Uiso 1 1 calc R
C16 C -0.13879(16) 1.0799(4) 0.2674(2) 0.0375(9) Uani 1 1 d .
H16 H -0.1258 1.1585 0.2544 0.045 Uiso 1 1 calc R
N21 N -0.41927(13) 1.3372(3) 0.5374(2) 0.0433(8) Uani 1 1 d .
C21 C -0.34796(16) 1.2319(3) 0.4608(2) 0.0378(9) Uani 1 1 d .
C22 C -0.37198(16) 1.3376(4) 0.4930(2) 0.0396(9) Uani 1 1 d .
H22 H -0.3547 1.4132 0.4836 0.047 Uiso 1 1 calc R
C23 C -0.44361(18) 1.2283(4) 0.5508(3) 0.0531(12) Uani 1 1 d .
H23 H -0.4763 1.2262 0.5807 0.064 Uiso 1 1 calc R
C24 C -0.42185(19) 1.1180(4) 0.5218(3) 0.0618(14) Uani 1 1 d .
H24 H -0.4393 1.0432 0.5334 0.074 Uiso 1 1 calc R
C25 C -0.37494(18) 1.1201(4) 0.4764(3) 0.0549(12) Uani 1 1 d .
H25 H -0.3607 1.0465 0.4555 0.066 Uiso 1 1 calc R
C26 C -0.29721(16) 1.2464(4) 0.4133(2) 0.0417(10) Uani 1 1 d .
H26 H -0.2861 1.3278 0.4047 0.050 Uiso 1 1 calc R
S1A S 0.10658(4) 0.74535(9) -0.00569(7) 0.0409(3) Uani 1 1 d .
O1A O 0.10030(13) 0.6956(3) -0.0879(2) 0.0669(9) Uani 1 1 d .
O2A O 0.07105(12) 0.6897(3) 0.0546(2) 0.0557(8) Uani 1 1 d .
O3A O 0.10334(13) 0.8806(3) -0.0054(2) 0.0586(9) Uani 1 1 d .
C1A C 0.17628(15) 0.7115(3) 0.0258(2) 0.0323(8) Uani 1 1 d .
C2A C 0.18370(16) 0.6339(3) 0.0928(2) 0.0403(9) Uani 1 1 d .
H2A H 0.1530 0.6004 0.1189 0.048 Uiso 1 1 calc R
C3A C 0.23696(18) 0.6055(4) 0.1213(3) 0.0469(10) Uani 1 1 d .
H3A1 H 0.2416 0.5521 0.1659 0.056 Uiso 1 1 calc R
C4A C 0.22299(15) 0.7642(3) -0.0149(2) 0.0316(8) Uani 1 1 d .
C5A C 0.21735(17) 0.8445(4) -0.0841(2) 0.0405(9) Uani 1 1 d .
H5A H 0.1821 0.8633 -0.1046 0.049 Uiso 1 1 calc R
O1W O 0.1059(2) 0.5683(5) -0.2418(3) 0.1183(16) Uani 1 1 d .
O2W O -0.5000 1.2043(10) 0.7500 0.179(4) Uani 1 2 d S
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'
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
N11 Ag1 N21 142.32(12) . 8_575
N11 Ag1 O3A 129.68(12) . .
N21 Ag1 O3A 87.99(11) 8_575 .
N11 Ag1 Ag1 90.22(9) . 5_575
N21 Ag1 Ag1 89.57(9) 8_575 5_575
O3A Ag1 Ag1 88.99(9) . 5_575
C12 N11 C13 117.7(3) . .
C12 N11 Ag1 117.6(3) . .
C13 N11 Ag1 124.6(2) . .
O1 C1 C5 125.6(4) . .
O1 C1 C2 126.3(4) . .
C5 C1 C2 108.1(3) . .
C16 C2 C3 130.2(4) . .
C16 C2 C1 121.0(4) . .
C3 C2 C1 108.8(3) . .
C2 C3 C4 106.9(3) . .
C5 C4 C3 107.2(3) . .
C26 C5 C1 121.7(4) . .
C26 C5 C4 129.5(4) . .
C1 C5 C4 108.7(3) . .
C15 C11 C12 116.1(3) . .
C15 C11 C16 126.6(4) . .
C12 C11 C16 117.2(3) . .
N11 C12 C11 124.4(3) . .
C14 C13 N11 122.2(4) . .
C13 C14 C15 120.1(4) . .
C11 C15 C14 119.4(4) . .
C2 C16 C11 129.3(4) . .
C22 N21 C23 117.6(4) . .
C22 N21 Ag1 122.3(3) . 8_476
C23 N21 Ag1 119.8(3) . 8_476
C22 C21 C25 116.6(4) . .
C22 C21 C26 117.8(4) . .
C25 C21 C26 125.6(4) . .
N21 C22 C21 123.8(4) . .
N21 C23 C24 122.2(4) . .
C23 C24 C25 119.5(4) . .
C24 C25 C21 120.3(4) . .
C5 C26 C21 129.8(4) . .
O2A S1A O1A 114.5(2) . .
O2A S1A O3A 112.51(18) . .
O1A S1A O3A 111.7(2) . .
O2A S1A C1A 106.58(18) . .
O1A S1A C1A 106.01(18) . .
O3A S1A C1A 104.67(18) . .
S1A O3A Ag1 122.65(18) . .
C2A C1A C4A 120.6(3) . .
C2A C1A S1A 117.5(3) . .
C4A C1A S1A 121.9(3) . .
C1A C2A C3A 120.3(4) . .
C5A C3A C2A 120.6(4) 7_565 .
C4A C4A C1A 118.8(4) 7_565 .
C4A C4A C5A 118.6(4) 7_565 .
C1A C4A C5A 122.5(3) . .
C3A C5A C4A 121.1(4) 7_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N11 2.156(3) .
Ag1 N21 2.201(3) 8_575
Ag1 O3A 2.363(3) .
Ag1 Ag1 3.1086(7) 5_575
N11 C12 1.338(5) .
N11 C13 1.351(5) .
O1 C1 1.223(5) .
C1 C5 1.481(5) .
C1 C2 1.492(5) .
C2 C16 1.324(5) .
C2 C3 1.498(5) .
C3 C4 1.525(6) .
C4 C5 1.503(5) .
C5 C26 1.331(5) .
C11 C15 1.400(5) .
C11 C12 1.401(6) .
C11 C16 1.459(5) .
C13 C14 1.362(5) .
C14 C15 1.385(5) .
N21 C22 1.355(5) .
N21 C23 1.333(6) .
N21 Ag1 2.201(3) 8_476
C21 C22 1.384(5) .
C21 C25 1.396(6) .
C21 C26 1.461(5) .
C23 C24 1.385(6) .
C24 C25 1.356(6) .
S1A O2A 1.437(3) .
S1A O1A 1.443(3) .
S1A O3A 1.462(3) .
S1A C1A 1.787(4) .
C1A C2A 1.380(5) .
C1A C4A 1.429(5) .
C2A C3A 1.392(6) .
C3A C5A 1.371(6) 7_565
C4A C4A 1.416(7) 7_565
C4A C5A 1.423(5) .
C5A C3A 1.371(6) 7_565
