#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179379 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/76/4327665.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_4327665
loop_
_publ_author_name
'Stephen J. Archibald'
'Nathaniel W. Alcock'
'Daryle H. Busch'
'David R. Whitcomb'
_publ_section_title
;
 Synthesis and Characterization of Functionalized
 N,N'-Diphenylformamidinate Silver(I) Dimers: Solid-State Structures and
 Solution Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5571
_journal_page_last               5578
_journal_paper_doi               10.1021/ic981270+
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C30 H30 Ag2 N4 S4'
_chemical_formula_weight         790.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.7240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.02280(10)
_cell_length_b                   14.4933(3)
_cell_length_c                   13.3917(2)
_cell_measurement_temperature    180(2)
_cell_volume                     1491.28(4)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9218
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.621
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       'thin plates '
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.26(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.922
_refine_ls_goodness_of_fit_obs   0.961
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6458
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.922
_refine_ls_restrained_S_obs      0.961
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_obs          0.0341
_refine_ls_shift/esd_max         0.186
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0153P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0613
_refine_ls_wR_factor_obs         0.0560
_reflns_number_observed          5051
_reflns_number_total             6458
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9812702B_2.cif
_cod_data_source_block           ste160m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0153P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0153P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4327665
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.52800(4) 0.24801(3) 0.49785(2) 0.02576(9) Uani 1 d .
Ag2 Ag 0.56931(4) 0.24955(3) 0.29686(2) 0.02663(9) Uani 1 d .
C11 C 0.5813(7) 0.3703(4) 0.7680(4) 0.0396(14) Uani 1 d .
H11A H 0.5515 0.4222 0.8065 0.059 Uiso 1 calc R
H11B H 0.7070 0.3593 0.7923 0.059 Uiso 1 calc R
H11C H 0.5194 0.3149 0.7797 0.059 Uiso 1 calc R
S12 S 0.51893(18) 0.39681(9) 0.63171(11) 0.0262(3) Uani 1 d .
C13 C 0.2883(6) 0.3862(3) 0.5944(4) 0.0211(11) Uani 1 d .
C14 C 0.1910(6) 0.4047(3) 0.6624(4) 0.0274(12) Uani 1 d .
H14A H 0.2486 0.4213 0.7325 0.033 Uiso 1 calc R
C15 C 0.0128(7) 0.3994(4) 0.6300(5) 0.0318(14) Uani 1 d .
H15A H -0.0524 0.4123 0.6774 0.038 Uiso 1 calc R
C16 C -0.0712(7) 0.3752(3) 0.5287(5) 0.0284(13) Uani 1 d .
H16A H -0.1947 0.3719 0.5065 0.034 Uiso 1 calc R
C17 C 0.0218(6) 0.3555(3) 0.4584(4) 0.0260(12) Uani 1 d .
H17A H -0.0373 0.3383 0.3888 0.031 Uiso 1 calc R
C18 C 0.2055(6) 0.3613(3) 0.4916(4) 0.0195(11) Uani 1 d .
N19 N 0.3055(5) 0.3370(3) 0.4238(3) 0.0204(9) Uani 1 d .
C110 C 0.2485(6) 0.3537(3) 0.3240(4) 0.0213(11) Uani 1 d .
H11D H 0.1397 0.3841 0.2980 0.026 Uiso 1 calc R
N111 N 0.3350(5) 0.3304(3) 0.2574(3) 0.0212(9) Uani 1 d .
C112 C 0.2566(6) 0.3370(3) 0.1498(4) 0.0230(11) Uani 1 d .
C113 C 0.0892(6) 0.3054(3) 0.1011(4) 0.0293(12) Uani 1 d .
H11E H 0.0179 0.2850 0.1425 0.035 Uiso 1 calc R
C114 C 0.0241(6) 0.3029(3) -0.0071(4) 0.0309(12) Uani 1 d .
H11F H -0.0895 0.2797 -0.0391 0.037 Uiso 1 calc R
C115 C 0.1252(7) 0.3342(4) -0.0678(4) 0.0355(13) Uani 1 d .
H11G H 0.0808 0.3328 -0.1416 0.043 Uiso 1 calc R
C116 C 0.2910(7) 0.3678(3) -0.0216(4) 0.0309(12) Uani 1 d .
H11H H 0.3589 0.3904 -0.0639 0.037 Uiso 1 calc R
C117 C 0.3584(6) 0.3687(3) 0.0856(4) 0.0228(11) Uani 1 d .
S118 S 0.5697(2) 0.40793(10) 0.15405(13) 0.0300(4) Uani 1 d .
C119 C 0.6759(6) 0.4126(3) 0.0532(4) 0.0347(13) Uani 1 d .
H11I H 0.7985 0.4291 0.0837 0.052 Uiso 1 calc R
H11J H 0.6191 0.4591 0.0015 0.052 Uiso 1 calc R
H11K H 0.6682 0.3522 0.0194 0.052 Uiso 1 calc R
C21 C 0.4216(7) 0.0311(3) 0.5833(4) 0.0380(14) Uani 1 d .
H21I H 0.4632 -0.0235 0.6264 0.057 Uiso 1 calc R
H21J H 0.4665 0.0302 0.5226 0.057 Uiso 1 calc R
H21K H 0.2941 0.0309 0.5598 0.057 Uiso 1 calc R
S22 S 0.49629(17) 0.13291(9) 0.65835(11) 0.0272(3) Uani 1 d .
C23 C 0.7268(6) 0.1162(3) 0.6995(4) 0.0238(11) Uani 1 d .
C24 C 0.8025(7) 0.0932(4) 0.8017(4) 0.0346(13) Uani 1 d .
H24A H 0.7305 0.0834 0.8460 0.042 Uiso 1 calc R
C25 C 0.9823(7) 0.0838(4) 0.8425(4) 0.0413(15) Uani 1 d .
H25A H 1.0334 0.0665 0.9131 0.050 Uiso 1 calc R
C26 C 1.0839(7) 0.1006(4) 0.7764(5) 0.0438(15) Uani 1 d .
H26A H 1.2069 0.0958 0.8024 0.053 Uiso 1 calc R
C27 C 1.0092(7) 0.1241(4) 0.6741(4) 0.0319(13) Uani 1 d .
H27A H 1.0826 0.1359 0.6311 0.038 Uiso 1 calc R
C28 C 0.8293(6) 0.1314(3) 0.6306(4) 0.0236(11) Uani 1 d .
N29 N 0.7537(5) 0.1560(3) 0.5274(3) 0.0228(9) Uani 1 d .
C210 C 0.8315(6) 0.1312(3) 0.4564(4) 0.0228(11) Uani 1 d .
H21A H 0.9282 0.0905 0.4779 0.027 Uiso 1 calc R
N211 N 0.7851(5) 0.1584(3) 0.3593(3) 0.0221(9) Uani 1 d .
C212 C 0.8893(6) 0.1316(3) 0.2955(4) 0.0237(11) Uani 1 d .
C213 C 1.0717(6) 0.1304(3) 0.3320(4) 0.0262(11) Uani 1 d .
H21B H 1.1275 0.1490 0.4017 0.031 Uiso 1 calc R
C214 C 1.1721(6) 0.1027(3) 0.2689(4) 0.0276(12) Uani 1 d .
H21C H 1.2954 0.1017 0.2955 0.033 Uiso 1 calc R
C215 C 1.0928(7) 0.0764(3) 0.1675(4) 0.0315(13) Uani 1 d .
H21D H 1.1611 0.0555 0.1246 0.038 Uiso 1 calc R
C216 C 0.9115(6) 0.0806(3) 0.1277(4) 0.0270(12) Uani 1 d .
H21E H 0.8573 0.0641 0.0572 0.032 Uiso 1 calc R
C217 C 0.8103(6) 0.1087(3) 0.1907(4) 0.0224(11) Uani 1 d .
S218 S 0.5795(2) 0.11259(10) 0.14475(13) 0.0298(4) Uani 1 d .
C219 C 0.5385(7) 0.1414(4) 0.0089(4) 0.0409(15) Uani 1 d .
H21F H 0.5504 0.0860 -0.0303 0.061 Uiso 1 calc R
H21G H 0.6225 0.1880 0.0013 0.061 Uiso 1 calc R
H21H H 0.4202 0.1660 -0.0181 0.061 Uiso 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'
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N29 2.191(4) y
Ag1 N19 2.194(4) y
Ag1 S22 2.7896(14) y
Ag1 Ag2 2.8050(4) y
Ag1 S12 2.8187(14) y
Ag2 N211 2.147(4) y
Ag2 N111 2.148(4) y
Ag2 S218 2.8623(16) y
Ag2 S118 2.988(2) y
C11 S12 1.790(5) ?
S12 C13 1.779(5) ?
C13 C14 1.385(6) ?
C13 C18 1.393(7) ?
C14 C15 1.372(7) ?
C15 C16 1.375(8) ?
C16 C17 1.389(7) ?
C17 C18 1.414(6) ?
C18 N19 1.418(5) ?
N19 C110 1.305(6) ?
C110 N111 1.322(5) ?
N111 C112 1.400(6) ?
C112 C113 1.391(6) ?
C112 C117 1.422(6) ?
C113 C114 1.393(7) ?
C114 C115 1.380(6) ?
C115 C116 1.384(7) ?
C116 C117 1.380(7) ?
C117 S118 1.773(5) ?
S118 C119 1.793(5) ?
C21 S22 1.788(5) ?
S22 C23 1.788(5) ?
C23 C24 1.369(7) ?
C23 C28 1.419(6) ?
C24 C25 1.395(7) ?
C25 C26 1.386(7) ?
C26 C27 1.372(7) ?
C27 C28 1.396(7) ?
C28 N29 1.386(6) ?
N29 C210 1.329(5) ?
C210 N211 1.307(6) ?
N211 C212 1.412(6) ?
C212 C213 1.403(6) ?
C212 C217 1.403(7) ?
C213 C214 1.385(6) ?
C214 C215 1.377(7) ?
C215 C216 1.399(7) ?
C216 C217 1.389(6) ?
C217 S218 1.776(5) ?
S218 C219 1.802(5) ?
