#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:09:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180126 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/24/7102432.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_7102432
loop_
_publ_author_name
'Pickering, Alexandra L'
'Seeber, Georg'
'Long, De-Liang'
'Cronin, Leroy'
_publ_section_title
;
 Polymeric silver(I) coordination tubes.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              136
_journal_page_last               137
_journal_paper_doi               10.1039/b312876h
_journal_year                    2004
_chemical_formula_moiety         '(C6 H15 Ag N3 +), (C F3 O3 S -), (C H4 O)'
_chemical_formula_sum            'C8 H19 Ag F3 N3 O4 S'
_chemical_formula_weight         418.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.4620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5527(2)
_cell_length_b                   7.8253(2)
_cell_length_c                   21.9735(6)
_cell_measurement_reflns_used    18707
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     1454.62(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       ω
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20446
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  1.134
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
R. H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.61
_refine_diff_density_rms         0.10
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.035
_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)+(0.0332P)²+2.6315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.078
_refine_ls_wR_factor_ref         0.084
_reflns_number_gt                2684
_reflns_number_total             3311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b312876h.txt
_cod_data_source_block           AL024
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7102432
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.99161(3) 0.30572(3) 0.739459(13) 0.03237(11) Uani 1 1 d .
C1 C 0.9508(4) 0.6139(4) 0.64123(15) 0.0295(7) Uani 1 1 d .
H1 H 0.9546 0.6484 0.5976 0.035 Uiso 1 1 calc R
C2 C 0.7806(4) 0.6259(4) 0.65382(16) 0.0310(7) Uani 1 1 d .
H2A H 0.7121 0.5545 0.6237 0.037 Uiso 1 1 calc R
H2B H 0.7740 0.5807 0.6955 0.037 Uiso 1 1 calc R
C3 C 0.7210(4) 0.8097(4) 0.64948(15) 0.0282(7) Uani 1 1 d .
H3 H 0.7219 0.8523 0.6066 0.034 Uiso 1 1 calc R
C4 C 0.8283(4) 0.9228(4) 0.69409(15) 0.0267(7) Uani 1 1 d .
H4A H 0.8250 0.8840 0.7368 0.032 Uiso 1 1 calc R
H4B H 0.7895 1.0421 0.6904 0.032 Uiso 1 1 calc R
C5 C 0.9988(4) 0.9161(4) 0.68059(15) 0.0264(7) Uani 1 1 d .
H5 H 1.0006 0.9601 0.6380 0.032 Uiso 1 1 calc R
C6 C 1.0574(4) 0.7316(4) 0.68365(16) 0.0283(7) Uani 1 1 d .
H6A H 1.1652 0.7282 0.6723 0.034 Uiso 1 1 calc R
H6B H 1.0638 0.6897 0.7265 0.034 Uiso 1 1 calc R
N1 N 1.0073(4) 0.4351(4) 0.65001(14) 0.0355(7) Uani 1 1 d .
H1A H 1.1114 0.4329 0.6440 0.043 Uiso 1 1 calc R
H1B H 0.9515 0.3701 0.6193 0.043 Uiso 1 1 calc R
N2 N 0.5564(3) 0.8156(4) 0.66356(14) 0.0336(7) Uani 1 1 d .
H2C H 0.5026 0.7261 0.6430 0.040 Uiso 1 1 calc R
H2D H 0.5113 0.9145 0.6464 0.040 Uiso 1 1 calc R
N3 N 1.0989(3) 1.0291(3) 0.72446(13) 0.0290(6) Uani 1 1 d .
H3A H 1.1947 1.0431 0.7108 0.035 Uiso 1 1 calc R
H3B H 1.1179 0.9747 0.7619 0.035 Uiso 1 1 calc R
S1 S 0.08397(12) 0.77284(12) 0.88388(4) 0.0370(2) Uani 1 1 d .
O1 O 0.1652(4) 0.6374(4) 0.85776(15) 0.0638(9) Uani 1 1 d .
O2 O -0.0828(4) 0.7413(5) 0.88095(17) 0.0639(9) Uani 1 1 d .
O3 O 0.1259(3) 0.9418(4) 0.86808(14) 0.0554(8) Uani 1 1 d .
C10 C 0.1597(9) 0.7569(8) 0.9647(2) 0.0756(16) Uani 1 1 d .
F1 F 0.1218(7) 0.6077(6) 0.98672(18) 0.147(2) Uani 1 1 d .
F2 F 0.3118(6) 0.7755(7) 0.97502(19) 0.1245(16) Uani 1 1 d .
F3 F 0.0995(6) 0.8695(7) 0.99763(17) 0.1350(18) Uani 1 1 d .
C20 C 0.3160(9) 0.2666(10) 0.9911(3) 0.097(2) Uani 1 1 d .
H21C H 0.3839 0.3430 0.9712 0.117 Uiso 1 1 calc R
H21A H 0.2054 0.2850 0.9733 0.117 Uiso 1 1 calc R
H21B H 0.3453 0.1476 0.9845 0.117 Uiso 1 1 calc R
O21 O 0.3358(4) 0.3015(5) 1.05507(16) 0.0696(10) Uani 1 1 d .
H21 H 0.2484 0.2917 1.0679 0.104 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'
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'
F F 0.0171 0.0103 '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
N2 Ag1 N1 150.33(11) 2_646 .
N2 Ag1 N3 106.94(10) 2_646 1_545
N1 Ag1 N3 102.42(10) . 1_545
N1 C1 C6 109.8(3) . .
N1 C1 C2 109.6(3) . .
C6 C1 C2 110.8(3) . .
C3 C2 C1 111.5(3) . .
N2 C3 C4 110.3(3) . .
N2 C3 C2 109.6(3) . .
C4 C3 C2 110.1(3) . .
C3 C4 C5 110.9(3) . .
N3 C5 C6 112.3(3) . .
N3 C5 C4 109.2(3) . .
C6 C5 C4 109.9(3) . .
C1 C6 C5 112.6(3) . .
C1 N1 Ag1 118.8(2) . .
C3 N2 Ag1 120.8(2) . 2_656
C5 N3 Ag1 115.58(19) . 1_565
O3 S1 O1 115.7(2) . .
O3 S1 O2 115.5(2) . .
O1 S1 O2 113.0(2) . .
O3 S1 C10 103.7(2) . .
O1 S1 C10 102.6(3) . .
O2 S1 C10 104.0(3) . .
F3 C10 F2 107.3(6) . .
F3 C10 F1 104.9(5) . .
F2 C10 F1 109.2(6) . .
F3 C10 S1 112.9(5) . .
F2 C10 S1 111.8(4) . .
F1 C10 S1 110.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.230(3) 2_646
Ag1 N1 2.232(3) .
Ag1 N3 2.393(3) 1_545
C1 N1 1.483(4) .
C1 C6 1.516(5) .
C1 C2 1.524(5) .
C2 C3 1.524(5) .
C3 N2 1.486(4) .
C3 C4 1.524(4) .
C4 C5 1.531(4) .
C5 N3 1.483(4) .
C5 C6 1.527(4) .
N2 Ag1 2.230(3) 2_656
N3 Ag1 2.393(3) 1_565
S1 O3 1.426(3) .
S1 O1 1.433(3) .
S1 O2 1.440(3) .
S1 C10 1.802(6) .
C10 F3 1.295(7) .
C10 F2 1.296(8) .
C10 F1 1.322(7) .
C20 O21 1.418(7) .
