#------------------------------------------------------------------------------
#$Date: 2018-08-26 01:36:44 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/84/4308413.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_4308413
loop_
_publ_author_name
'Beloso, Inmaculada'
'Castro, Jesús'
'García-Vázquez, José A.'
'Pérez-Lourido, Paulo'
'Romero, Jaime'
'Sousa, Antonio'
_publ_section_title
;
 Electrochemical Synthesis and Structural Characterization of Silver(I)
 Complexes ofN-2-Pyridyl Sulfonamide Ligands with Different Nuclearity:
 Influence of the Steric Hindrance at the Pyridine Ring and the Sulfonamide
 Group on the Structure of the Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              336
_journal_page_last               351
_journal_paper_doi               10.1021/ic0490268
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C15 H17 Ag N2 O2 S'
_chemical_formula_weight         397.24
_chemical_name_common
;
Catena ((N-(3-methyl-2-pyridyl-kappaN)-(2,4,6-
trimethylphenyl)sulfonamido-kappaN)silver(i))
;
_chemical_name_systematic
;
Catena [[N-(3-methyl-2-pyridyl-\kN)-
(2,4,6-trimethylphenyl)sulfonamido-\kN]silver(I)]
;
_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                97.131(15)
_cell_angle_beta                 93.498(14)
_cell_angle_gamma                108.003(15)
_cell_formula_units_Z            2
_cell_length_a                   7.960(6)
_cell_length_b                   8.294(6)
_cell_length_c                   12.598(10)
_cell_measurement_temperature    293(2)
_cell_volume                     780.5(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.1214
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4621
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.728
_refine_diff_density_min         -2.632
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0818
_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)+(0.1147P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.2056
_reflns_number_gt                1874
_reflns_number_total             3241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0490268si20041020_121403_4.cif
_cod_data_source_block           (2b)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4308413
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.5000 0.5000 0.0000 0.0462(3) Uani 1 2 d S . .
Ag2 Ag 0.0000 0.5000 0.0000 0.0513(4) Uani 1 2 d S . .
S S 0.2708(3) 0.5133(3) -0.20619(17) 0.0337(5) Uani 1 1 d . . .
O1 O 0.0992(8) 0.5350(8) -0.2233(5) 0.0448(15) Uani 1 1 d . . .
O2 O 0.4173(7) 0.6707(7) -0.1739(5) 0.0457(15) Uani 1 1 d . . .
N1 N -0.0137(9) 0.2539(10) -0.0791(6) 0.0408(17) Uani 1 1 d . . .
N2 N 0.2765(8) 0.3922(9) -0.1183(5) 0.0357(16) Uani 1 1 d . . .
C1 C -0.1555(12) 0.1138(14) -0.0789(8) 0.054(3) Uani 1 1 d . . .
H1 H -0.2557 0.1259 -0.0490 0.064 Uiso 1 1 calc R . .
C2 C -0.1551(13) -0.0454(13) -0.1218(7) 0.052(3) Uani 1 1 d . . .
H2 H -0.2565 -0.1398 -0.1247 0.063 Uiso 1 1 calc R . .
C3 C -0.0045(14) -0.0657(13) -0.1606(8) 0.055(3) Uani 1 1 d . . .
H3 H -0.0007 -0.1745 -0.1861 0.066 Uiso 1 1 calc R . .
C4 C 0.1435(12) 0.0790(12) -0.1614(7) 0.045(2) Uani 1 1 d . . .
C5 C 0.1347(10) 0.2396(11) -0.1208(6) 0.0350(19) Uani 1 1 d . . .
C6 C 0.3121(14) 0.0575(15) -0.2008(10) 0.073(3) Uani 1 1 d . . .
H6A H 0.3041 0.0491 -0.2777 0.109 Uiso 1 1 calc R . .
H6B H 0.3277 -0.0449 -0.1801 0.109 Uiso 1 1 calc R . .
H6C H 0.4117 0.1547 -0.1695 0.109 Uiso 1 1 calc R . .
C7 C 0.3136(9) 0.4060(11) -0.3287(6) 0.0348(19) Uani 1 1 d . . .
C8 C 0.1738(10) 0.3119(12) -0.4116(7) 0.044(2) Uani 1 1 d . . .
C9 C 0.2163(11) 0.2263(12) -0.4992(7) 0.046(2) Uani 1 1 d . . .
H9 H 0.1254 0.1673 -0.5533 0.055 Uiso 1 1 calc R . .
C13 C -0.0181(12) 0.3044(16) -0.4091(9) 0.071(4) Uani 1 1 d . . .
H13A H -0.0889 0.2254 -0.4695 0.106 Uiso 1 1 calc R . .
H13B H -0.0275 0.4163 -0.4126 0.106 Uiso 1 1 calc R . .
H13C H -0.0598 0.2666 -0.3436 0.106 Uiso 1 1 calc R . .
C14 C 0.4272(13) 0.1223(14) -0.6102(7) 0.057(3) Uani 1 1 d . . .
H14A H 0.3226 0.0307 -0.6417 0.086 Uiso 1 1 calc R . .
H14B H 0.5182 0.0757 -0.5890 0.086 Uiso 1 1 calc R . .
H14C H 0.4684 0.1976 -0.6619 0.086 Uiso 1 1 calc R . .
C10 C 0.3842(11) 0.2203(12) -0.5139(7) 0.044(2) Uani 1 1 d . . .
C11 C 0.5170(11) 0.3141(12) -0.4337(7) 0.045(2) Uani 1 1 d . . .
H11 H 0.6326 0.3158 -0.4426 0.053 Uiso 1 1 calc R . .
C12 C 0.4884(10) 0.4055(11) -0.3410(7) 0.0360(19) Uani 1 1 d . . .
C15 C 0.6497(11) 0.4937(14) -0.2570(8) 0.052(3) Uani 1 1 d . . .
H15A H 0.7411 0.4428 -0.2699 0.078 Uiso 1 1 calc R . .
H15B H 0.6147 0.4798 -0.1862 0.078 Uiso 1 1 calc R . .
H15C H 0.6940 0.6137 -0.2624 0.078 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'
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
_geom_angle_publ_flag
N2 Ag1 N2 180.0 2_665 . ?
N2 Ag1 O2 124.4(2) 2_665 . ?
N2 Ag1 O2 55.6(2) . . ?
N2 Ag1 Ag2 131.46(18) 2_665 . ?
N2 Ag1 Ag2 48.54(18) . . ?
O2 Ag1 Ag2 70.62(11) . . ?
N1 Ag2 N1 180.0(4) 2_565 . ?
N1 Ag2 O1 108.2(2) 2_565 . ?
N1 Ag2 O1 71.8(2) . . ?
N1 Ag2 Ag1 105.92(18) 2_565 . ?
N1 Ag2 Ag1 74.08(18) . . ?
O1 Ag2 Ag1 73.07(11) . . ?
O1 S O2 115.1(4) . . ?
O1 S N2 112.2(3) . . ?
O2 S N2 107.0(4) . . ?
O1 S C7 108.1(4) . . ?
O2 S C7 108.3(4) . . ?
N2 S C7 105.7(4) . . ?
S O1 Ag2 96.6(3) . . ?
S O2 Ag1 84.5(3) . . ?
C1 N1 C5 120.5(8) . . ?
C1 N1 Ag2 122.3(6) . . ?
C5 N1 Ag2 116.8(6) . . ?
C5 N2 S 119.4(5) . . ?
C5 N2 Ag1 127.7(5) . . ?
S N2 Ag1 112.7(3) . . ?
N1 C1 C2 121.3(9) . . ?
C1 C2 C3 119.7(9) . . ?
C2 C3 C4 119.3(9) . . ?
C5 C4 C3 118.9(8) . . ?
C5 C4 C6 121.3(8) . . ?
C3 C4 C6 119.7(9) . . ?
N1 C5 C4 120.1(8) . . ?
N1 C5 N2 116.9(7) . . ?
C4 C5 N2 123.0(7) . . ?
C12 C7 C8 119.1(7) . . ?
C12 C7 S 118.8(6) . . ?
C8 C7 S 121.9(6) . . ?
C9 C8 C7 118.1(7) . . ?
C9 C8 C13 117.5(8) . . ?
C7 C8 C13 124.4(8) . . ?
C8 C9 C10 124.7(8) . . ?
C9 C10 C11 116.1(8) . . ?
C9 C10 C14 123.7(8) . . ?
C11 C10 C14 120.2(8) . . ?
C12 C11 C10 124.0(8) . . ?
C11 C12 C7 118.0(7) . . ?
C11 C12 C15 117.1(7) . . ?
C7 C12 C15 124.9(7) . . ?
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 N2 2.133(6) 2_665 ?
Ag1 N2 2.133(6) . ?
Ag1 O2 2.900(6) . ?
Ag1 Ag2 3.980(3) . ?
Ag2 N1 2.125(8) 2_565 ?
Ag2 N1 2.125(8) . ?
Ag2 O1 2.992(6) . ?
S O1 1.439(6) . ?
S O2 1.448(6) . ?
S N2 1.592(7) . ?
S C7 1.789(8) . ?
N1 C1 1.347(11) . ?
N1 C5 1.354(10) . ?
N2 C5 1.407(10) . ?
C1 C2 1.364(13) . ?
C2 C3 1.371(13) . ?
C3 C4 1.399(12) . ?
C4 C5 1.390(12) . ?
C4 C6 1.512(13) . ?
C7 C12 1.410(10) . ?
C7 C8 1.435(11) . ?
C8 C9 1.355(12) . ?
C8 C13 1.512(12) . ?
C9 C10 1.375(12) . ?
C14 C10 1.493(12) . ?
C10 C11 1.382(12) . ?
C11 C12 1.382(12) . ?
C12 C15 1.538(11) . ?
