#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179379 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/76/4327664.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_4327664
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 O4'
_chemical_formula_weight         726.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.7386(3)
_cell_length_b                   11.33630(10)
_cell_length_c                   10.39870(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      3
_cell_volume                     2916.26(5)
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17576
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.165
_refine_ls_goodness_of_fit_obs   1.152
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6761
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.165
_refine_ls_restrained_S_obs      1.152
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_obs          0.0488
_refine_ls_shift/esd_max         0.297
_refine_ls_shift/esd_mean        0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0909
_refine_ls_wR_factor_obs         0.0825
_reflns_number_observed          5743
_reflns_number_total             6761
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9812702B_1.cif
_cod_data_source_block           ste104
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+8.0000P] 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^)+(0.0100P)^2^+8.0000P] 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               4327664
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ag1 Ag 0.150944(17) 0.86150(4) 0.15531(5) 0.03442(11) Uani 1 d . .
Ag2 Ag 0.086898(18) 0.92051(4) 0.36536(5) 0.03532(11) Uani 1 d . .
C11 C -0.0293(3) 1.0805(9) 0.5386(8) 0.072(3) Uani 1 d . .
H11A H -0.0478 1.0066 0.5178 0.107 Uiso 1 calc R .
H11B H -0.0527 1.1473 0.5171 0.107 Uiso 1 calc R .
H11C H -0.0208 1.0823 0.6306 0.107 Uiso 1 calc R .
O12 O 0.01925(18) 1.0882(5) 0.4665(5) 0.0515(13) Uani 1 d . .
C13 C 0.0507(3) 1.1857(7) 0.4846(7) 0.0437(16) Uani 1 d . .
C14 C 0.0389(3) 1.2786(8) 0.5683(7) 0.056(2) Uani 1 d . .
H14A H 0.0065 1.2770 0.6174 0.068 Uiso 1 calc R .
C15 C 0.0739(4) 1.3726(7) 0.5802(8) 0.063(2) Uani 1 d . .
H15A H 0.0651 1.4360 0.6361 0.076 Uiso 1 calc R .
C16 C 0.1207(4) 1.3753(7) 0.5130(7) 0.058(2) Uani 1 d . .
H16A H 0.1445 1.4405 0.5222 0.070 Uiso 1 calc R .
C17 C 0.1341(3) 1.2836(6) 0.4306(7) 0.0455(17) Uani 1 d . .
H17A H 0.1681 1.2845 0.3882 0.055 Uiso 1 calc R .
C18 C 0.0989(3) 1.1907(6) 0.4089(6) 0.0400(16) Uani 1 d . .
N19 N 0.1086(2) 1.0970(5) 0.3228(5) 0.0322(12) Uani 1 d . .
C110 C 0.1314(2) 1.1250(6) 0.2119(6) 0.0322(13) Uani 1 d . .
H11D H 0.1349 1.2063 0.1914 0.039 Uiso 1 calc R .
N111 N 0.14977(19) 1.0470(5) 0.1275(5) 0.0310(13) Uani 1 d . .
C112 C 0.1662(3) 1.0840(6) 0.0045(6) 0.0369(14) Uani 1 d . .
C113 C 0.1378(3) 1.1676(6) -0.0672(7) 0.0469(18) Uani 1 d . .
H11E H 0.1068 1.2048 -0.0317 0.056 Uiso 1 calc R .
C114 C 0.1549(4) 1.1965(7) -0.1907(7) 0.063(2) Uani 1 d . .
H11F H 0.1362 1.2551 -0.2384 0.076 Uiso 1 calc R .
C115 C 0.1983(4) 1.1414(9) -0.2430(8) 0.070(3) Uani 1 d . .
H11G H 0.2088 1.1596 -0.3286 0.084 Uiso 1 calc R .
C116 C 0.2272(4) 1.0599(8) -0.1742(7) 0.062(2) Uani 1 d . .
H11H H 0.2583 1.0239 -0.2110 0.074 Uiso 1 calc R .
C117 C 0.2112(3) 1.0303(7) -0.0519(7) 0.0433(17) Uani 1 d . .
O118 O 0.2361(2) 0.9485(5) 0.0253(5) 0.0611(15) Uani 1 d D .
C19A_a C 0.2906(7) 0.921(3) -0.007(2) 0.057(7) Uiso 0.50(6) d PD 1
H19A_a H 0.3124 0.9931 -0.0052 0.086 Uiso 0.50(6) calc PR 1
H19B_a H 0.2919 0.8862 -0.0932 0.086 Uiso 0.50(6) calc PR 1
H19C_a H 0.3051 0.8644 0.0556 0.086 Uiso 0.50(6) calc PR 1
C19B_b C 0.2785(12) 0.874(3) -0.030(2) 0.074(8) Uiso 0.50(6) d PD 2
H19D_b H 0.3105 0.9222 -0.0484 0.111 Uiso 0.50(6) calc PR 2
H19E_b H 0.2654 0.8384 -0.1100 0.111 Uiso 0.50(6) calc PR 2
H19F_b H 0.2881 0.8117 0.0311 0.111 Uiso 0.50(6) calc PR 2
C21 C 0.0644(5) 0.8961(11) 0.7203(9) 0.096(4) Uani 1 d . .
H21A H 0.0932 0.9551 0.7262 0.144 Uiso 1 calc R .
H21B H 0.0670 0.8417 0.7933 0.144 Uiso 1 calc R .
H21C H 0.0292 0.9356 0.7219 0.144 Uiso 1 calc R .
O22 O 0.0699(3) 0.8315(6) 0.6028(5) 0.0676(17) Uani 1 d . .
C23 C 0.0334(3) 0.7449(7) 0.5786(8) 0.056(2) Uani 1 d . .
C24 C -0.0064(4) 0.7083(8) 0.6652(10) 0.074(3) Uani 1 d . .
H24A H -0.0094 0.7446 0.7473 0.089 Uiso 1 calc R .
C25 C -0.0415(4) 0.6188(9) 0.6308(12) 0.089(4) Uani 1 d . .
H25A H -0.0681 0.5935 0.6907 0.107 Uiso 1 calc R .
C26 C -0.0390(3) 0.5652(8) 0.5121(12) 0.078(3) Uani 1 d . .
H26A H -0.0635 0.5040 0.4900 0.094 Uiso 1 calc R .
C27 C 0.0004(3) 0.6027(6) 0.4249(9) 0.055(2) Uani 1 d . .
H27A H 0.0022 0.5673 0.3422 0.066 Uiso 1 calc R .
C28 C 0.0367(3) 0.6907(6) 0.4571(7) 0.0432(16) Uani 1 d . .
N29 N 0.07669(18) 0.7343(4) 0.3714(6) 0.0365(11) Uani 1 d . .
C210 C 0.1034(3) 0.6576(6) 0.3010(6) 0.0368(15) Uani 1 d . .
H21D H 0.0980 0.5763 0.3190 0.044 Uiso 1 calc R .
N211 N 0.1368(2) 0.6850(5) 0.2082(5) 0.0345(12) Uani 1 d . .
C212 C 0.1666(2) 0.5927(5) 0.1501(7) 0.0336(12) Uani 1 d . .
C213 C 0.1897(3) 0.5017(6) 0.2212(7) 0.0449(16) Uani 1 d . .
H21E H 0.1863 0.5028 0.3122 0.054 Uiso 1 calc R .
C214 C 0.2174(3) 0.4099(6) 0.1639(10) 0.0557(19) Uani 1 d . .
H21F H 0.2325 0.3490 0.2153 0.067 Uiso 1 calc R .
C215 C 0.2231(3) 0.4067(8) 0.0327(9) 0.063(2) Uani 1 d . .
H21G H 0.2409 0.3422 -0.0076 0.075 Uiso 1 calc R .
C216 C 0.2024(3) 0.4993(8) -0.0409(8) 0.060(2) Uani 1 d . .
H21H H 0.2068 0.4987 -0.1316 0.072 Uiso 1 calc R .
C217 C 0.1755(3) 0.5922(7) 0.0178(7) 0.0516(18) Uani 1 d . .
O218 O 0.1547(3) 0.6878(6) -0.0485(5) 0.079(2) Uani 1 d D .
C29A_a C 0.1795(8) 0.7182(19) -0.1733(14) 0.067(6) Uiso 0.58(4) d PD 1
H29A_a H 0.1671 0.7965 -0.2004 0.101 Uiso 0.58(4) calc PR 1
H29B_a H 0.1689 0.6596 -0.2379 0.101 Uiso 0.58(4) calc PR 1
H29C_a H 0.2189 0.7186 -0.1645 0.101 Uiso 0.58(4) calc PR 1
C29B_b C 0.1564(13) 0.669(3) -0.1880(16) 0.072(9) Uiso 0.42(4) d PD 2
H29D_b H 0.1424 0.7392 -0.2319 0.107 Uiso 0.42(4) calc PR 2
H29E_b H 0.1341 0.6007 -0.2103 0.107 Uiso 0.42(4) calc PR 2
H29F_b H 0.1938 0.6548 -0.2149 0.107 Uiso 0.42(4) calc PR 2
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'
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_publ_flag
N211 Ag1 N111 167.19(18) y
N211 Ag1 O118 127.61(18) ?
N111 Ag1 O118 65.12(17) y
N211 Ag1 Ag2 85.90(14) y
N111 Ag1 Ag2 81.99(13) y
O118 Ag1 Ag2 138.83(13) ?
N211 Ag1 O218 63.25(19) y
N111 Ag1 O218 125.07(18) ?
O118 Ag1 O218 81.75(19) y
Ag2 Ag1 O218 139.22(14) ?
N19 Ag2 N29 166.8(2) y
N19 Ag2 O22 125.71(19) ?
N29 Ag2 O22 65.4(2) y
N19 Ag2 O12 65.19(17) y
N29 Ag2 O12 127.17(16) ?
O22 Ag2 O12 79.24(18) y
N19 Ag2 Ag1 85.32(13) y
N29 Ag2 Ag1 81.48(15) y
O22 Ag2 Ag1 135.82(14) ?
O12 Ag2 Ag1 144.69(11) ?
C13 O12 C11 117.4(6) ?
C13 O12 Ag2 105.4(4) ?
C11 O12 Ag2 132.6(5) ?
O12 C13 C14 125.2(7) ?
O12 C13 C18 115.6(6) ?
C14 C13 C18 119.2(7) ?
C15 C14 C13 120.5(8) ?
C16 C15 C14 120.6(7) ?
C15 C16 C17 120.4(8) ?
C18 C17 C16 121.4(7) ?
C17 C18 N19 124.7(6) ?
C17 C18 C13 117.7(7) ?
N19 C18 C13 117.5(6) ?
C110 N19 C18 116.5(5) ?
C110 N19 Ag2 121.1(4) ?
C18 N19 Ag2 122.4(4) ?
N19 C110 N111 124.3(6) ?
C110 N111 C112 120.2(5) ?
C110 N111 Ag1 125.1(4) ?
C112 N111 Ag1 114.5(4) ?
C117 C112 C113 118.2(6) ?
C117 C112 N111 118.8(6) ?
C113 C112 N111 122.9(6) ?
C114 C113 C112 120.0(8) ?
C115 C114 C113 120.2(8) ?
C114 C115 C116 120.9(8) ?
C115 C116 C117 119.8(8) ?
O118 C117 C116 125.1(7) ?
O118 C117 C112 114.0(6) ?
C116 C117 C112 120.8(8) ?
C117 O118 C19A_a 115.9(9) ?
C117 O118 C19B_b 118.8(10) ?
C117 O118 Ag1 100.9(4) ?
C19A_a O118 Ag1 141.2(11) ?
C19B_b O118 Ag1 123.2(15) ?
C23 O22 C21 117.7(8) ?
C23 O22 Ag2 101.8(4) ?
C21 O22 Ag2 127.2(6) ?
O22 C23 C24 124.4(8) ?
O22 C23 C28 116.3(6) ?
C24 C23 C28 119.3(9) ?
C25 C24 C23 119.6(10) ?
C24 C25 C26 121.8(9) ?
C25 C26 C27 118.7(9) ?
C28 C27 C26 121.0(9) ?
C27 C28 C23 119.6(7) ?
C27 C28 N29 123.4(7) ?
C23 C28 N29 116.9(7) ?
C210 N29 C28 118.0(5) ?
C210 N29 Ag2 125.5(4) ?
C28 N29 Ag2 116.5(4) ?
N211 C210 N29 124.8(6) ?
C210 N211 C212 117.9(5) ?
C210 N211 Ag1 121.6(4) ?
C212 N211 Ag1 120.3(4) ?
C217 C212 C213 117.1(6) ?
C217 C212 N211 120.4(6) ?
C213 C212 N211 122.4(6) ?
C214 C213 C212 122.2(7) ?
C215 C214 C213 120.1(8) ?
C214 C215 C216 119.1(7) ?
C217 C216 C215 120.4(7) ?
O218 C217 C216 123.7(7) ?
O218 C217 C212 115.4(6) ?
C216 C217 C212 120.9(7) ?
C217 O218 C29B_b 111.6(11) ?
C217 O218 C29A_a 117.7(8) ?
C217 O218 Ag1 100.4(4) ?
C29B_b O218 Ag1 145.5(13) ?
C29A_a O218 Ag1 119.9(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N211 2.104(5) y
Ag1 N111 2.123(5) y
Ag1 O118 2.691(5) y
Ag1 Ag2 2.7801(7) y
Ag1 O218 2.894(6) y
Ag2 N19 2.118(5) y
Ag2 N29 2.127(5) y
Ag2 O22 2.700(5) y
Ag2 O12 2.742(5) y
C11 O12 1.417(8) ?
O12 C13 1.365(9) ?
C13 C14 1.397(10) ?
C13 C18 1.429(9) ?
C14 C15 1.379(12) ?
C15 C16 1.352(12) ?
C16 C17 1.387(10) ?
C17 C18 1.384(10) ?
C18 N19 1.410(8) ?
N19 C110 1.322(7) ?
C110 N111 1.326(8) ?
N111 C112 1.406(8) ?
C112 C117 1.397(9) ?
C112 C113 1.395(9) ?
C113 C114 1.391(10) ?
C114 C115 1.356(13) ?
C115 C116 1.371(13) ?
C116 C117 1.374(10) ?
C117 O118 1.373(9) ?
O118 C19A_a 1.424(13) ?
O118 C19B_b 1.465(16) ?
C21 O22 1.431(10) ?
O22 C23 1.357(10) ?
C23 C24 1.398(11) ?
C23 C28 1.408(11) ?
C24 C25 1.382(14) ?
C25 C26 1.377(16) ?
C26 C27 1.397(11) ?
C27 C28 1.384(10) ?
C28 N29 1.420(8) ?
N29 C210 1.314(8) ?
C210 N211 1.308(8) ?
N211 C212 1.415(7) ?
C212 C217 1.394(10) ?
C212 C213 1.392(9) ?
C213 C214 1.381(9) ?
C214 C215 1.372(13) ?
C215 C216 1.396(12) ?
C216 C217 1.388(11) ?
C217 O218 1.384(9) ?
O218 C29B_b 1.466(16) ?
O218 C29A_a 1.476(13) ?
