#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/06/7200620.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_7200620
loop_
_publ_author_name
'Wei, Wei'
'Wu, Mingyan'
'Huang, Yougui'
'Gao, Qiang'
'Zhang, Qingfu'
'Jiang, Feilong'
'Hong, Maochun'
_publ_section_title
;
 Precursory disilver(I) macrocycle with pendent binding sites: a new
 building block for targeting coordination polymers based on
 solvent-controlled conformational variation
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              576
_journal_paper_doi               10.1039/b818930g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C15 H17 Ag Cl N4 O5.5 S3'
_chemical_formula_weight         580.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 109.460(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.034(3)
_cell_length_b                   14.2859(9)
_cell_length_c                   8.9174(10)
_cell_measurement_reflns_used    2505
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      3.3573
_cell_volume                     2166.2(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'SHELXL-97 (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_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       dtprofit.ref
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8386
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  0.8519
_exptl_absorpt_correction_T_min  0.7604
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2575
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0395
_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)+(0.0541P)²+4.5121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                2295
_reflns_number_total             2575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818930g.txt
_cod_data_source_block           f:\weiwei\lunwen\agl12\trans\w
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C15 H17 Ag1 Cl1 N4 O5.5 S3'
_cod_database_code               7200620
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.0000 0.15446(3) 0.0000 0.05042(15) Uani 1 2 d S . .
Cl1 Cl 0.34862(9) 0.0000 0.23352(17) 0.0597(3) Uani 1 2 d S . .
S1 S 0.15483(5) 0.20398(6) 0.87175(9) 0.0457(2) Uani 1 1 d . . .
S2 S 0.19597(7) 0.0000 0.81006(15) 0.0470(3) Uani 1 2 d S . .
O1 O 0.0000 0.0000 0.5000 0.310(14) Uani 1 4 d SU . .
O2 O 0.3491(5) 0.0000 0.6673(12) 0.175(4) Uani 1 2 d S . .
O3 O 0.3547(4) -0.0795(3) 0.1473(5) 0.1229(16) Uani 1 1 d . . .
O4 O 0.2771(4) 0.0000 0.2524(12) 0.173(4) Uani 1 2 d S . .
O5 O 0.4089(5) 0.0000 0.3798(8) 0.147(3) Uani 1 2 d S . .
N1 N 0.07811(17) 0.1907(2) 0.2451(3) 0.0442(6) Uani 1 1 d . . .
N2 N 0.09226(15) 0.04829(18) 0.9314(3) 0.0385(5) Uani 1 1 d . . .
C1 C 0.1034(2) 0.2676(3) 0.4945(4) 0.0511(8) Uani 1 1 d . . .
H1 H 0.0898 0.3146 0.5527 0.061 Uiso 1 1 calc R . .
C2 C 0.0613(2) 0.2567(3) 0.3357(4) 0.0507(8) Uani 1 1 d . . .
H2 H 0.0194 0.2968 0.2891 0.061 Uiso 1 1 calc R . .
C3 C 0.1403(2) 0.1358(2) 0.3155(4) 0.0462(7) Uani 1 1 d . . .
H3 H 0.1542 0.0908 0.2543 0.055 Uiso 1 1 calc R . .
C4 C 0.1844(2) 0.1429(2) 0.4741(4) 0.0464(7) Uani 1 1 d . . .
H4 H 0.2269 0.1031 0.5182 0.056 Uiso 1 1 calc R . .
C5 C 0.16528(19) 0.2094(2) 0.5671(3) 0.0429(7) Uani 1 1 d . . .
C6 C 0.2126(2) 0.2198(3) 0.7416(4) 0.0493(8) Uani 1 1 d . . .
H6A H 0.2362 0.2816 0.7593 0.059 Uiso 1 1 calc R . .
H6B H 0.2550 0.1743 0.7695 0.059 Uiso 1 1 calc R . .
C7 C 0.14332(17) 0.0833(2) 0.8720(3) 0.0360(6) Uani 1 1 d . . .
C8 C 0.4110(6) 0.0000 0.8095(12) 0.127(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'
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
_geom_angle_publ_flag
N1 Ag1 N1 153.18(15) . 2 ?
N1 Ag1 N2 99.03(9) . 2_556 ?
N1 Ag1 N2 97.32(10) 2 2_556 ?
N1 Ag1 N2 97.32(10) . 1_554 ?
N1 Ag1 N2 99.03(9) 2 1_554 ?
N2 Ag1 N2 104.38(12) 2_556 1_554 ?
O4 Cl1 O5 111.2(6) . . ?
O4 Cl1 O3 108.7(3) . . ?
O5 Cl1 O3 109.6(3) . . ?
O4 Cl1 O3 108.7(3) . 6 ?
O5 Cl1 O3 109.6(3) . 6 ?
O3 Cl1 O3 108.9(4) . 6 ?
C7 S1 C6 102.65(16) . . ?
C7 S2 C7 87.3(2) . 6 ?
C2 N1 C3 116.8(3) . . ?
C2 N1 Ag1 123.9(2) . . ?
C3 N1 Ag1 118.6(2) . . ?
C7 N2 N2 112.53(17) . 6 ?
C7 N2 Ag1 119.3(2) . 1_556 ?
N2 N2 Ag1 127.81(6) 6 1_556 ?
C5 C1 C2 120.1(3) . . ?
C5 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C2 C1 122.9(3) . . ?
N1 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
N1 C3 C4 123.0(3) . . ?
N1 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C1 C5 C4 117.5(3) . . ?
C1 C5 C6 121.2(3) . . ?
C4 C5 C6 121.2(3) . . ?
C5 C6 S1 113.4(2) . . ?
C5 C6 H6A 108.9 . . ?
S1 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
S1 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N2 C7 S2 113.8(2) . . ?
N2 C7 S1 118.8(2) . . ?
S2 C7 S1 127.30(17) . . ?
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 N1 2.231(3) . ?
Ag1 N1 2.231(3) 2 ?
Ag1 N2 2.474(2) 2_556 ?
Ag1 N2 2.474(2) 1_554 ?
Cl1 O4 1.354(7) . ?
Cl1 O5 1.392(6) . ?
Cl1 O3 1.396(4) . ?
Cl1 O3 1.396(4) 6 ?
S1 C7 1.737(3) . ?
S1 C6 1.814(3) . ?
S2 C7 1.724(3) . ?
S2 C7 1.724(3) 6 ?
O2 C8 1.382(12) . ?
N1 C2 1.340(4) . ?
N1 C3 1.340(5) . ?
N2 C7 1.305(4) . ?
N2 N2 1.380(5) 6 ?
N2 Ag1 2.474(2) 1_556 ?
C1 C5 1.369(5) . ?
C1 C2 1.374(5) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.376(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.513(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ag1 N1 C2 44.7(3) 2 . . . ?
N2 Ag1 N1 C2 -82.2(3) 2_556 . . . ?
N2 Ag1 N1 C2 171.9(3) 1_554 . . . ?
N1 Ag1 N1 C3 -144.7(2) 2 . . . ?
N2 Ag1 N1 C3 88.5(2) 2_556 . . . ?
N2 Ag1 N1 C3 -17.4(2) 1_554 . . . ?
C3 N1 C2 C1 -1.7(5) . . . . ?
Ag1 N1 C2 C1 169.1(3) . . . . ?
C5 C1 C2 N1 -0.4(6) . . . . ?
C2 N1 C3 C4 2.1(5) . . . . ?
Ag1 N1 C3 C4 -169.2(3) . . . . ?
N1 C3 C4 C5 -0.4(5) . . . . ?
C2 C1 C5 C4 2.1(5) . . . . ?
C2 C1 C5 C6 180.0(3) . . . . ?
C3 C4 C5 C1 -1.7(5) . . . . ?
C3 C4 C5 C6 -179.6(3) . . . . ?
C1 C5 C6 S1 61.1(4) . . . . ?
C4 C5 C6 S1 -121.1(3) . . . . ?
C7 S1 C6 C5 76.4(3) . . . . ?
N2 N2 C7 S2 0.2(2) 6 . . . ?
Ag1 N2 C7 S2 -173.23(13) 1_556 . . . ?
N2 N2 C7 S1 -176.82(13) 6 . . . ?
Ag1 N2 C7 S1 9.8(3) 1_556 . . . ?
C7 S2 C7 N2 -0.2(3) 6 . . . ?
C7 S2 C7 S1 176.47(10) 6 . . . ?
C6 S1 C7 N2 -167.7(2) . . . . ?
C6 S1 C7 S2 15.8(2) . . . . ?
