#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/35/4513505.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_4513505
loop_
_publ_author_name
'Liu, Beibei'
'Lin, Xiaoling'
'Li, Hao'
'Li, Kaixuan'
'Huang, Hui'
'Bai, Liang'
'Hu, Hailiang'
'Liu, Yang'
'Kang, Zhenhui'
_publ_section_title
;
 Luminescent Coordination Polymers for Highly Sensitive Detection of
 Nitrobenzene
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4355
_journal_paper_doi               10.1021/acs.cgd.5b00648
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C20 H19 Ag2 Cl2 N3 O5 S'
_chemical_formula_sum            'C20 H19 Ag2 Cl2 N3 O5 S'
_chemical_formula_weight         700.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 113.010(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1651(5)
_cell_length_b                   9.7980(4)
_cell_length_c                   20.6387(7)
_cell_measurement_reflns_used    6236
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.2685
_cell_measurement_theta_min      2.7015
_cell_volume                     2264.28(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11605
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.097
_exptl_absorpt_correction_T_max  0.8177
_exptl_absorpt_correction_T_min  0.7869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.432
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0274
_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)+(0.0379P)²+5.9764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                3574
_reflns_number_total             3976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00648_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
/usr/data/users/saulius/crontab/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513505--4513507.cif.
;
_cod_original_cell_volume        2264.28(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4513505
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.42118(2) 0.88055(3) 0.464909(15) 0.01983(9) Uani 1 1 d .
Ag2 Ag 0.62556(3) 0.31183(3) 0.800121(15) 0.02245(10) Uani 1 1 d .
S1 S 0.58093(8) 0.60029(9) 0.85668(5) 0.01477(19) Uani 1 1 d .
Cl1 Cl 1.04085(8) 0.96623(12) 0.92699(5) 0.0308(2) Uani 1 1 d .
Cl2 Cl 0.85490(9) 0.47104(10) 0.91138(6) 0.0308(2) Uani 1 1 d .
O1 O 0.8494(3) 1.1630(4) 0.8923(3) 0.0724(14) Uani 1 1 d .
O1W O 0.7614(8) 1.2752(9) 0.9940(5) 0.153(3) Uani 1 1 d .
O2 O 0.6724(3) 1.1036(3) 0.8167(2) 0.0551(11) Uani 1 1 d .
O3 O 0.6084(2) 0.5175(3) 0.91981(13) 0.0226(6) Uani 1 1 d .
O4 O 0.4870(2) 0.7011(3) 0.84461(13) 0.0195(6) Uani 1 1 d .
N1 N 0.5591(3) 0.5105(3) 0.79084(16) 0.0185(6) Uani 1 1 d .
H1A H 0.5188 0.5433 0.7497 0.022 Uiso 1 1 calc R
N2 N 0.5395(3) 0.7294(3) 0.53057(16) 0.0173(6) Uani 1 1 d .
N3 N 1.2768(3) 0.4965(3) 0.89619(16) 0.0192(7) Uani 1 1 d .
C1 C 0.7980(3) 0.9276(4) 0.87772(19) 0.0186(8) Uani 1 1 d .
C2 C 0.9120(3) 0.8696(4) 0.9063(2) 0.0205(8) Uani 1 1 d .
C3 C 0.9276(3) 0.7299(4) 0.9167(2) 0.0218(8) Uani 1 1 d .
H3A H 1.0040 0.6929 0.9346 0.026 Uiso 1 1 calc R
C4 C 0.8293(3) 0.6458(4) 0.90034(19) 0.0194(8) Uani 1 1 d .
C5 C 0.7135(3) 0.6996(4) 0.87410(18) 0.0149(7) Uani 1 1 d .
C6 C 0.7009(3) 0.8391(4) 0.86255(18) 0.0155(7) Uani 1 1 d .
H6A H 0.6242 0.8756 0.8438 0.019 Uiso 1 1 calc R
C7 C 0.7729(4) 1.0774(4) 0.8613(2) 0.0228(8) Uani 1 1 d .
C8 C 0.5537(3) 0.7134(4) 0.5983(2) 0.0232(8) Uani 1 1 d .
H8A H 0.5174 0.7759 0.6176 0.028 Uiso 1 1 calc R
C9 C 0.6195(3) 0.6085(4) 0.6402(2) 0.0248(9) Uani 1 1 d .
H9A H 0.6275 0.6017 0.6868 0.030 Uiso 1 1 calc R
C10 C 0.6741(3) 0.5126(4) 0.61262(19) 0.0186(8) Uani 1 1 d .
C11 C 0.6612(3) 0.5312(4) 0.54310(19) 0.0183(8) Uani 1 1 d .
H11A H 0.6979 0.4715 0.5227 0.022 Uiso 1 1 calc R
C12 C 0.5938(3) 0.6384(4) 0.50465(19) 0.0175(7) Uani 1 1 d .
H12A H 0.5855 0.6481 0.4581 0.021 Uiso 1 1 calc R
C13 C 0.7460(3) 0.3959(4) 0.6564(2) 0.0213(8) Uani 1 1 d .
H13A H 0.7674 0.3342 0.6265 0.026 Uiso 1 1 calc R
H13B H 0.6973 0.3457 0.6759 0.026 Uiso 1 1 calc R
C14 C 0.8603(3) 0.4451(4) 0.7168(2) 0.0200(8) Uani 1 1 d .
H14A H 0.9015 0.5096 0.6985 0.024 Uiso 1 1 calc R
H14B H 0.8389 0.4922 0.7516 0.024 Uiso 1 1 calc R
C15 C 0.9450(3) 0.3262(4) 0.7525(2) 0.0215(8) Uani 1 1 d .
H15A H 0.9091 0.2693 0.7774 0.026 Uiso 1 1 calc R
H15B H 0.9569 0.2707 0.7169 0.026 Uiso 1 1 calc R
C16 C 1.0635(3) 0.3783(4) 0.8034(2) 0.0182(8) Uani 1 1 d .
C17 C 1.1030(3) 0.3597(4) 0.8757(2) 0.0199(8) Uani 1 1 d .
H17A H 1.0590 0.3067 0.8943 0.024 Uiso 1 1 calc R
C18 C 1.2081(3) 0.4203(4) 0.9197(2) 0.0202(8) Uani 1 1 d .
H18A H 1.2326 0.4080 0.9680 0.024 Uiso 1 1 calc R
C19 C 1.2416(3) 0.5104(4) 0.8262(2) 0.0209(8) Uani 1 1 d .
H19A H 1.2892 0.5602 0.8088 0.025 Uiso 1 1 calc R
C20 C 1.1367(3) 0.4531(4) 0.7790(2) 0.0224(8) Uani 1 1 d .
H20A H 1.1153 0.4647 0.7309 0.027 Uiso 1 1 calc R
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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 Ag1 N3 169.12(12) . 4_475
N2 Ag1 Ag1 95.11(8) . 3_676
N3 Ag1 Ag1 94.83(8) 4_475 3_676
N1 Ag2 O2 170.70(15) . 1_545
O4 S1 O3 114.83(16) . .
O4 S1 N1 112.35(16) . .
O3 S1 N1 111.60(16) . .
O4 S1 C5 104.48(16) . .
O3 S1 C5 104.39(16) . .
N1 S1 C5 108.41(17) . .
C7 O2 Ag2 116.6(3) . 1_565
S1 N1 Ag2 121.37(17) . .
S1 N1 H1A 119.3 . .
Ag2 N1 H1A 119.3 . .
C12 N2 C8 117.0(3) . .
C12 N2 Ag1 121.5(2) . .
C8 N2 Ag1 121.2(3) . .
C19 N3 C18 117.6(3) . .
C19 N3 Ag1 119.3(2) . 4_676
C18 N3 Ag1 122.4(3) . 4_676
C2 C1 C6 117.0(3) . .
C2 C1 C7 124.7(3) . .
C6 C1 C7 118.3(3) . .
C3 C2 C1 121.3(3) . .
C3 C2 Cl1 116.4(3) . .
C1 C2 Cl1 122.2(3) . .
C4 C3 C2 119.9(3) . .
C4 C3 H3A 120.1 . .
C2 C3 H3A 120.1 . .
C3 C4 C5 120.9(4) . .
C3 C4 Cl2 117.5(3) . .
C5 C4 Cl2 121.5(3) . .
C6 C5 C4 117.7(3) . .
C6 C5 S1 118.0(3) . .
C4 C5 S1 124.2(3) . .
C5 C6 C1 123.1(3) . .
C5 C6 H6A 118.4 . .
C1 C6 H6A 118.4 . .
O1 C7 O2 124.9(4) . .
O1 C7 C1 120.0(4) . .
O2 C7 C1 115.1(3) . .
N2 C8 C9 122.9(4) . .
N2 C8 H8A 118.5 . .
C9 C8 H8A 118.5 . .
C8 C9 C10 119.9(4) . .
C8 C9 H9A 120.1 . .
C10 C9 H9A 120.1 . .
C11 C10 C9 116.9(3) . .
C11 C10 C13 121.5(3) . .
C9 C10 C13 121.6(3) . .
C12 C11 C10 119.7(3) . .
C12 C11 H11A 120.1 . .
C10 C11 H11A 120.1 . .
N2 C12 C11 123.6(3) . .
N2 C12 H12A 118.2 . .
C11 C12 H12A 118.2 . .
C10 C13 C14 112.2(3) . .
C10 C13 H13A 109.2 . .
C14 C13 H13A 109.2 . .
C10 C13 H13B 109.2 . .
C14 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
C15 C14 C13 112.0(3) . .
C15 C14 H14A 109.2 . .
C13 C14 H14A 109.2 . .
C15 C14 H14B 109.2 . .
C13 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
C16 C15 C14 110.9(3) . .
C16 C15 H15A 109.5 . .
C14 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 108.0 . .
C17 C16 C20 117.2(3) . .
C17 C16 C15 122.7(3) . .
C20 C16 C15 120.1(3) . .
C18 C17 C16 119.6(3) . .
C18 C17 H17A 120.2 . .
C16 C17 H17A 120.2 . .
N3 C18 C17 123.2(4) . .
N3 C18 H18A 118.4 . .
C17 C18 H18A 118.4 . .
N3 C19 C20 122.3(3) . .
N3 C19 H19A 118.8 . .
C20 C19 H19A 118.8 . .
C19 C20 C16 120.1(3) . .
C19 C20 H20A 119.9 . .
C16 C20 H20A 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.140(3) .
Ag1 N3 2.145(3) 4_475
Ag1 Ag1 3.0138(6) 3_676
Ag2 N1 2.088(3) .
Ag2 O2 2.110(3) 1_545
S1 O4 1.456(3) .
S1 O3 1.458(3) .
S1 N1 1.552(3) .
S1 C5 1.795(4) .
Cl1 C2 1.736(4) .
Cl2 C4 1.740(4) .
O1 C7 1.231(6) .
O2 C7 1.236(5) .
O2 Ag2 2.110(3) 1_565
N1 H1A 0.8600 .
N2 C12 1.339(5) .
N2 C8 1.349(5) .
N3 C19 1.344(5) .
N3 C18 1.345(5) .
N3 Ag1 2.145(3) 4_676
C1 C2 1.398(5) .
C1 C6 1.399(5) .
C1 C7 1.510(5) .
C2 C3 1.387(6) .
C3 C4 1.380(6) .
C3 H3A 0.9300 .
C4 C5 1.400(5) .
C5 C6 1.385(5) .
C6 H6A 0.9300 .
C8 C9 1.381(6) .
C8 H8A 0.9300 .
C9 C10 1.394(6) .
C9 H9A 0.9300 .
C10 C11 1.393(5) .
C10 C13 1.507(5) .
C11 C12 1.377(5) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.538(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.538(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.503(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.390(5) .
C16 C20 1.391(5) .
C17 C18 1.380(5) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.385(5) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
