#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:54:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180404 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/73/7207351.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_7207351
loop_
_publ_author_name
'Wei, Wei'
'Yu, Hongtao'
'Jiang, Feilong'
'Liu, Bing'
'Ma, Jie'
'Hong, Maochun'
_publ_section_title
;
 Anion-controlled conformational variation: Structural modulation and
 anion exchange of Ag(i) coordination networks
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1693
_journal_paper_doi               10.1039/c1ce06141k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C28 H34 Ag2 B2 F8 N8 O5 S6'
_chemical_formula_weight         1144.36
_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                 109.170(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.164(2)
_cell_length_b                   14.237(2)
_cell_length_c                   8.9017(13)
_cell_measurement_reflns_used    3712
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      3.0269
_cell_volume                     2174.3(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    ORTEP-3
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8334
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.9276
_exptl_absorpt_correction_T_min  0.7851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2000)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2540
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0703P)²+5.3738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                2102
_reflns_number_total             2545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06141k.txt
_cod_data_source_block           complex1a
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7207351
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 0.34652(2) -0.5000 0.06341(9) Uani 1 2 d S . .
S1 S 0.15455(4) 0.29576(5) 0.37036(7) 0.06589(19) Uani 1 1 d . . .
S2 S 0.19417(5) 0.5000 0.30724(12) 0.0672(3) Uani 1 2 d S . .
N1 N 0.07780(14) 0.31099(17) -0.2553(2) 0.0611(6) Uani 1 1 d . . .
N2 N 0.09166(11) 0.45170(15) 0.4286(2) 0.0490(5) Uani 1 1 d . . .
C1 C 0.10328(18) 0.2343(2) -0.0056(3) 0.0709(9) Uani 1 1 d . . .
H1 H 0.0896 0.1876 0.0533 0.085 Uiso 1 1 calc R . .
C2 C 0.0609(2) 0.2449(2) -0.1646(3) 0.0731(9) Uani 1 1 d . . .
H2 H 0.0192 0.2047 -0.2104 0.088 Uiso 1 1 calc R . .
C3 C 0.13940(17) 0.3652(2) -0.1860(3) 0.0619(7) Uani 1 1 d . . .
H3 H 0.1533 0.4101 -0.2476 0.074 Uiso 1 1 calc R . .
C4 C 0.18339(17) 0.3582(2) -0.0279(3) 0.0656(8) Uani 1 1 d . . .
H4 H 0.2254 0.3983 0.0156 0.079 Uiso 1 1 calc R . .
C5 C 0.16480(14) 0.2913(2) 0.0659(3) 0.0627(7) Uani 1 1 d . . .
C6 C 0.21167(16) 0.2798(2) 0.2390(3) 0.0730(8) Uani 1 1 d . . .
H6A H 0.2540 0.3250 0.2668 0.088 Uiso 1 1 calc R . .
H6B H 0.2345 0.2174 0.2554 0.088 Uiso 1 1 calc R . .
C7 C 0.14253(13) 0.4170(2) 0.3696(2) 0.0511(6) Uani 1 1 d . . .
F1 F 0.1538(3) 0.0752(3) 0.3352(5) 0.2139(19) Uani 1 1 d U . .
B1 B 0.1607(4) 0.0000 0.2629(7) 0.0839(19) Uani 1 2 d S . .
F3 F 0.2261(3) 0.0000 0.2479(10) 0.297(4) Uani 1 2 d SU . .
F2 F 0.1105(6) 0.0000 0.1252(9) 0.300(5) Uani 1 2 d SU . .
O1 O 0.3483(5) 0.5000 0.1877(12) 0.146(5) Uani 0.461(8) 2 d SPU A 1
O2 O 0.5000 0.4009(8) 0.5000 0.132(7) Uani 0.333(9) 2 d SPU B 1
O2' O 0.4276(9) 0.3986(10) 0.4519(15) 0.190(5) Uani 0.333(5) 1 d PU B 2
O1' O 0.3982(6) 0.5000 0.2584(19) 0.202(7) Uani 0.539(8) 2 d SPU A 2
O3 O 0.0000 0.5000 0.0000 0.382(11) Uiso 1 4 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
N1 Ag1 N1 153.78(13) 2_554 .
N1 Ag1 N2 98.66(8) 2_554 1_554
N1 Ag1 N2 97.13(8) . 1_554
N1 Ag1 N2 97.13(8) 2_554 2
N1 Ag1 N2 98.66(8) . 2
N2 Ag1 N2 105.45(10) 1_554 2
C7 S1 C6 102.68(14) . .
C7 S2 C7 87.40(18) . 6_565
C3 N1 C2 116.8(2) . .
C3 N1 Ag1 119.16(18) . .
C2 N1 Ag1 123.44(19) . .
C7 N2 N2 112.32(15) . 6_565
C7 N2 Ag1 120.08(17) . 1_556
N2 N2 Ag1 127.27(5) 6_565 1_556
C5 C1 C2 120.8(3) . .
C5 C1 H1 119.6 . .
C2 C1 H1 119.6 . .
N1 C2 C1 122.3(3) . .
N1 C2 H2 118.8 . .
C1 C2 H2 118.8 . .
N1 C3 C4 123.3(3) . .
N1 C3 H3 118.3 . .
C4 C3 H3 118.3 . .
C3 C4 C5 119.6(3) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C1 C5 C4 117.1(2) . .
C1 C5 C6 121.1(3) . .
C4 C5 C6 121.7(3) . .
C5 C6 S1 113.28(19) . .
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 114.0(2) . .
N2 C7 S1 118.7(2) . .
S2 C7 S1 127.26(15) . .
F3 B1 F2 107.9(8) . .
F3 B1 F1 108.2(4) . .
F2 B1 F1 109.3(4) . .
F3 B1 F1 108.2(4) . 6
F2 B1 F1 109.3(4) . 6
F1 B1 F1 114.0(7) . 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.2304(19) 2_554
Ag1 N1 2.2304(19) .
Ag1 N2 2.473(2) 1_554
Ag1 N2 2.473(2) 2
S1 C7 1.739(3) .
S1 C6 1.815(3) .
S2 C7 1.711(3) .
S2 C7 1.711(3) 6_565
N1 C3 1.333(4) .
N1 C2 1.340(4) .
N2 C7 1.301(3) .
N2 N2 1.375(4) 6_565
N2 Ag1 2.473(2) 1_556
C1 C5 1.358(4) .
C1 C2 1.379(4) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.375(4) .
C3 H3 0.9300 .
C4 C5 1.380(4) .
C4 H4 0.9300 .
C5 C6 1.504(3) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
F1 B1 1.277(5) .
B1 F3 1.238(9) .
B1 F2 1.265(9) .
B1 F1 1.277(5) 6
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
N1 Ag1 N1 C3 144.2(2) 2_554
N2 Ag1 N1 C3 17.5(2) 1_554
N2 Ag1 N1 C3 -89.4(2) 2
N1 Ag1 N1 C2 -44.7(2) 2_554
N2 Ag1 N1 C2 -171.4(2) 1_554
N2 Ag1 N1 C2 81.7(2) 2
C3 N1 C2 C1 1.9(5) .
Ag1 N1 C2 C1 -169.4(3) .
C5 C1 C2 N1 -0.2(5) .
C2 N1 C3 C4 -2.3(4) .
Ag1 N1 C3 C4 169.4(2) .
N1 C3 C4 C5 1.0(5) .
C2 C1 C5 C4 -1.2(5) .
C2 C1 C5 C6 -179.6(3) .
C3 C4 C5 C1 0.8(4) .
C3 C4 C5 C6 179.2(3) .
C1 C5 C6 S1 -60.8(4) .
C4 C5 C6 S1 120.9(3) .
C7 S1 C6 C5 -75.3(2) .
N2 N2 C7 S2 -0.56(16) 6_565
Ag1 N2 C7 S2 173.38(9) 1_556
N2 N2 C7 S1 176.42(9) 6_565
Ag1 N2 C7 S1 -9.6(2) 1_556
C7 S2 C7 N2 0.7(2) 6_565
C7 S2 C7 S1 -175.96(7) 6_565
C6 S1 C7 N2 167.25(17) .
C6 S1 C7 S2 -16.23(18) .
