#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:30:41 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179666 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/19/4511933.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_4511933
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 H42 Ag2 N4 O12 S2'
_chemical_formula_weight         1098.68
_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                102.401(10)
_cell_angle_beta                 101.842(9)
_cell_angle_gamma                106.290(9)
_cell_formula_units_Z            1
_cell_length_a                   8.496(3)
_cell_length_b                   11.529(4)
_cell_length_c                   12.340(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1086.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0818
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12913
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.066
_exptl_crystal_colour            'Deep Yellow'
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.640
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3992
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.867
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0787
_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)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                2396
_reflns_number_total             3992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500898c_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1086.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511933
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
Ag1 Ag 2.0000 2.0000 1.0000 0.0488(4) Uani 1 2 d S
Ag2 Ag 0.0000 1.0000 0.5000 0.0640(4) Uani 1 2 d S
S100 S 0.2428(3) 0.81283(18) 0.0672(2) 0.0434(6) Uani 1 1 d .
O101 O 0.1544(8) 0.8568(5) 0.1473(5) 0.0612(18) Uani 1 1 d .
O102 O 0.4249(8) 0.8637(5) 0.1110(6) 0.070(2) Uani 1 1 d .
O103 O 0.1779(8) 0.8241(5) -0.0475(5) 0.0575(17) Uani 1 1 d .
C101 C 0.1894(10) 0.6467(6) 0.0459(7) 0.0334(19) Uani 1 1 d .
C102 C 0.3215(10) 0.6009(7) 0.0679(7) 0.042(2) Uani 1 1 d .
H102 H 0.4340 0.6557 0.0931 0.051 Uiso 1 1 calc R
C103 C 0.2870(10) 0.4740(7) 0.0524(8) 0.047(2) Uani 1 1 d .
H103 H 0.3774 0.4438 0.0675 0.057 Uiso 1 1 calc R
C104 C 0.0164(10) 0.5667(6) 0.0084(6) 0.0320(19) Uani 1 1 d .
C105 C -0.1259(11) 0.6078(7) -0.0161(7) 0.042(2) Uani 1 1 d .
H105 H -0.1074 0.6932 -0.0068 0.050 Uiso 1 1 calc R
O1 O 1.0989(8) 1.3423(8) 0.4535(6) 0.100(3) Uani 1 1 d .
C1 C 1.0716(10) 1.3837(8) 0.5440(8) 0.047(2) Uani 1 1 d .
C2 C 1.1966(10) 1.4884(7) 0.6451(7) 0.041(2) Uani 1 1 d .
C3 C 1.1074(11) 1.5147(9) 0.7361(8) 0.061(3) Uani 1 1 d .
H3A H 1.1011 1.5990 0.7480 0.073 Uiso 1 1 calc .
H3B H 1.1699 1.5090 0.8089 0.073 Uiso 1 1 calc .
C4 C 0.9300(11) 1.4178(8) 0.6949(8) 0.058(3) Uani 1 1 d .
H4A H 0.9166 1.3647 0.7459 0.069 Uiso 1 1 calc .
H4B H 0.8450 1.4591 0.6939 0.069 Uiso 1 1 calc .
C5 C 0.9085(10) 1.3403(7) 0.5755(7) 0.041(2) Uani 1 1 d .
C6 C 1.3530(9) 1.5417(8) 0.6403(7) 0.046(2) Uani 1 1 d .
H6 H 1.3777 1.5055 0.5737 0.056 Uiso 1 1 calc R
C7 C 0.7726(10) 1.2468(8) 0.4951(7) 0.047(2) Uani 1 1 d .
H7 H 0.7931 1.2127 0.4262 0.056 Uiso 1 1 calc R
N11 N 1.7790(5) 1.8494(4) 0.8782(4) 0.0473(18) Uani 1 1 d GU
C11 C 1.7963(5) 1.7745(5) 0.7800(5) 0.051(2) Uani 1 1 d GU
H11 H 1.9021 1.7906 0.7652 0.061 Uiso 1 1 calc R
C12 C 1.6552(6) 1.6755(4) 0.7037(4) 0.046(2) Uani 1 1 d GU
H12 H 1.6668 1.6254 0.6380 0.055 Uiso 1 1 calc R
C13 C 1.4970(5) 1.6514(4) 0.7258(4) 0.039(2) Uani 1 1 d GU
C14 C 1.4797(4) 1.7263(4) 0.8240(5) 0.044(2) Uani 1 1 d GU
H14 H 1.3738 1.7102 0.8388 0.053 Uiso 1 1 calc R
C15 C 1.6207(6) 1.8253(4) 0.9003(4) 0.051(2) Uani 1 1 d GU
H15 H 1.6092 1.8754 0.9660 0.061 Uiso 1 1 calc R
N21 N 0.2457(7) 1.0842(5) 0.5086(6) 0.0344(17) Uani 1 1 d .
C21 C 0.3737(12) 1.1777(10) 0.5921(9) 0.068(3) Uani 1 1 d .
H21 H 0.3429 1.2115 0.6567 0.082 Uiso 1 1 calc R
C22 C 0.5417(11) 1.2309(9) 0.5976(8) 0.063(3) Uani 1 1 d .
H22 H 0.6167 1.2919 0.6644 0.076 Uiso 1 1 calc R
C23 C 0.6008(10) 1.1933(7) 0.5019(7) 0.041(2) Uani 1 1 d .
C24 C 0.4805(11) 1.1003(7) 0.4063(7) 0.043(2) Uani 1 1 d .
H24 H 0.5105 1.0721 0.3397 0.051 Uiso 1 1 calc R
C25 C 0.3153(10) 1.0507(8) 0.4123(8) 0.052(2) Uani 1 1 d .
H25 H 0.2391 0.9882 0.3469 0.062 Uiso 1 1 calc R
O1W O 0.2550(9) 0.9573(7) -0.2038(6) 0.089(2) Uani 1 1 d .
O2W O -0.1148(10) 0.8566(9) 0.2487(7) 0.112(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'
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'
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 N11 180.0 2_997 .
N21 Ag2 N21 180.0 . 2_576
O102 S100 O101 113.9(4) . .
O102 S100 O103 113.6(4) . .
O101 S100 O103 112.1(4) . .
O102 S100 C101 105.3(4) . .
O101 S100 C101 106.6(3) . .
O103 S100 C101 104.3(4) . .
C102 C101 C104 121.9(6) . .
C102 C101 S100 117.6(6) . .
C104 C101 S100 120.5(6) . .
C101 C102 C103 119.8(7) . .
C101 C102 H102 120.1 . .
C103 C102 H102 120.1 . .
C105 C103 C102 121.7(8) 2_565 .
C105 C103 H103 119.2 2_565 .
C102 C103 H103 119.2 . .
C101 C104 C105 124.8(7) . .
C101 C104 C104 117.2(9) . 2_565
C105 C104 C104 118.0(8) . 2_565
C103 C105 C104 121.4(7) 2_565 .
C103 C105 H105 119.3 2_565 .
C104 C105 H105 119.3 . .
O1 C1 C2 125.8(7) . .
O1 C1 C5 126.8(8) . .
C2 C1 C5 107.4(7) . .
C6 C2 C1 119.5(8) . .
C6 C2 C3 132.2(8) . .
C1 C2 C3 108.3(7) . .
C2 C3 C4 107.8(7) . .
C2 C3 H3A 110.1 . .
C4 C3 H3A 110.1 . .
C2 C3 H3B 110.1 . .
C4 C3 H3B 110.1 . .
H3A C3 H3B 108.5 . .
C5 C4 C3 107.1(7) . .
C5 C4 H4A 110.3 . .
C3 C4 H4A 110.3 . .
C5 C4 H4B 110.3 . .
C3 C4 H4B 110.3 . .
H4A C4 H4B 108.6 . .
C7 C5 C1 118.4(8) . .
C7 C5 C4 132.4(7) . .
C1 C5 C4 109.1(7) . .
C2 C6 C13 129.8(8) . .
C2 C6 H6 115.1 . .
C13 C6 H6 115.1 . .
C5 C7 C23 129.0(8) . .
C5 C7 H7 115.5 . .
C23 C7 H7 115.5 . .
C11 N11 C15 120.0 . .
C11 N11 Ag1 120.1(3) . .
C15 N11 Ag1 119.9(3) . .
N11 C11 C12 120.0 . .
N11 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C13 C12 C11 120.0 . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 C6 116.4(4) . .
C14 C13 C6 123.6(4) . .
C15 C14 C13 120.0 . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 N11 120.0 . .
C14 C15 H15 120.0 . .
N11 C15 H15 120.0 . .
C21 N21 C25 106.5(7) . .
C21 N21 Ag2 131.6(6) . .
C25 N21 Ag2 121.9(5) . .
C22 C21 N21 130.5(9) . .
C22 C21 H21 114.7 . .
N21 C21 H21 114.7 . .
C21 C22 C23 119.9(9) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C24 C23 C22 116.2(7) . .
C24 C23 C7 118.7(8) . .
C22 C23 C7 125.0(8) . .
C23 C24 C25 118.6(8) . .
C23 C24 H24 120.7 . .
C25 C24 H24 120.7 . .
C24 C25 N21 128.1(8) . .
C24 C25 H25 115.9 . .
N21 C25 H25 115.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N11 2.166(3) 2_997
Ag1 N11 2.166(3) .
Ag2 N21 2.010(6) .
Ag2 N21 2.010(6) 2_576
S100 O102 1.429(6) .
S100 O101 1.450(6) .
S100 O103 1.457(6) .
S100 C101 1.786(7) .
C101 C102 1.372(11) .
C101 C104 1.415(10) .
C102 C103 1.370(10) .
C102 H102 0.9300 .
C103 C105 1.344(10) 2_565
C103 H103 0.9300 .
C104 C105 1.418(10) .
C104 C104 1.445(14) 2_565
C105 C103 1.344(10) 2_565
C105 H105 0.9300 .
O1 C1 1.212(10) .
C1 C2 1.494(11) .
C1 C5 1.496(10) .
C2 C6 1.318(10) .
C2 C3 1.502(11) .
C3 C4 1.509(11) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.495(12) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C7 1.361(10) .
C6 C13 1.496(8) .
C6 H6 0.9300 .
C7 C23 1.444(10) .
C7 H7 0.9300 .
N11 C11 1.3900 .
N11 C15 1.3900 .
C11 C12 1.3900 .
C11 H11 0.9300 .
C12 C13 1.3900 .
C12 H12 0.9300 .
C13 C14 1.3900 .
C14 C15 1.3900 .
C14 H14 0.9300 .
C15 H15 0.9300 .
N21 C21 1.346(11) .
N21 C25 1.459(11) .
C21 C22 1.367(11) .
C21 H21 0.9300 .
C22 C23 1.406(12) .
C22 H22 0.9300 .
C23 C24 1.391(11) .
C24 C25 1.383(10) .
C24 H24 0.9300 .
C25 H25 0.9300 .
