#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:52:29 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179676 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/28/4512826.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_4512826
loop_
_publ_author_name
'Baena, María J.'
'Coco, Silverio'
'Espinet, Pablo'
_publ_section_title
;
 The Amide Group as Modulator of Crystalline and Liquid Crystalline
 Structures in Isocyano-Alkylanilide Silver(I) Complexes
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1611
_journal_paper_doi               10.1021/cg501160s
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C19 H16 Ag F3 N4 O5 S'
_chemical_formula_weight         577.29
_chemical_name_systematic
; 
 ? 
;
_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                95.75(3)
_cell_angle_beta                 102.23(3)
_cell_angle_gamma                104.70(3)
_cell_formula_units_Z            4
_cell_length_a                   10.022(2)
_cell_length_b                   15.506(3)
_cell_length_c                   15.864(3)
_cell_measurement_reflns_used    5173
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4925
_cell_measurement_theta_min      2.1634
_cell_volume                     2299.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15334
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.2672
_exptl_crystal_size_mid          0.2345
_exptl_crystal_size_min          0.1259
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         9510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1001P)²+3.4366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2387
_reflns_number_gt                5135
_reflns_number_total             9510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501160s_si_002.cif
_cod_data_source_block           mjb673
_cod_depositor_comments
'Adding full bibliography for 4512823--4512827.cif.'
_cod_original_cell_volume        2299.3(8)
_cod_database_code               4512826
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
Ag1 Ag 0.61252(9) 0.70820(5) 0.41687(4) 0.0842(3) Uani 1 1 d .
C1 C 0.5313(11) 0.7895(6) 0.4959(6) 0.083(3) Uani 1 1 d .
N1 N 0.4828(8) 0.8296(5) 0.5376(4) 0.0741(19) Uani 1 1 d .
C21 C 0.4217(9) 0.8786(5) 0.5908(5) 0.066(2) Uani 1 1 d .
C22 C 0.3646(10) 0.9441(6) 0.5607(5) 0.075(2) Uani 1 1 d .
H22 H 0.3651 0.9565 0.5046 0.090 Uiso 1 1 calc R
C23 C 0.3073(9) 0.9909(6) 0.6127(5) 0.067(2) Uani 1 1 d .
H23 H 0.2684 1.0354 0.5919 0.080 Uiso 1 1 calc R
C24 C 0.3059(8) 0.9733(5) 0.6967(4) 0.0554(17) Uani 1 1 d .
C25 C 0.3608(9) 0.9053(6) 0.7254(5) 0.072(2) Uani 1 1 d .
H25 H 0.3568 0.8905 0.7803 0.087 Uiso 1 1 calc R
C26 C 0.4216(10) 0.8593(5) 0.6725(6) 0.074(2) Uani 1 1 d .
H26 H 0.4624 0.8152 0.6926 0.089 Uiso 1 1 calc R
N2 N 0.2465(6) 1.0256(4) 0.7468(4) 0.0576(14) Uani 1 1 d .
H2 H 0.2337 1.0736 0.7279 0.069 Uiso 1 1 calc R
C3 C 0.2068(8) 1.0098(6) 0.8211(5) 0.0620(19) Uani 1 1 d .
O1 O 0.2111(7) 0.9427(5) 0.8535(4) 0.0868(18) Uani 1 1 d .
C4 C 0.1560(10) 1.0833(6) 0.8613(6) 0.080(2) Uani 1 1 d .
H4A H 0.0773 1.0917 0.8199 0.121 Uiso 1 1 calc R
H4B H 0.2321 1.1385 0.8772 0.121 Uiso 1 1 calc R
H4C H 0.1262 1.0666 0.9125 0.121 Uiso 1 1 calc R
C5 C 0.7196(9) 0.6085(5) 0.4149(5) 0.065(2) Uani 1 1 d .
N3 N 0.7712(7) 0.5517(4) 0.4113(4) 0.0594(15) Uani 1 1 d .
C61 C 0.8333(7) 0.4796(4) 0.4046(4) 0.0518(16) Uani 1 1 d .
C62 C 0.9073(8) 0.4733(5) 0.3425(5) 0.0614(19) Uani 1 1 d .
H62 H 0.9200 0.5172 0.3068 0.074 Uiso 1 1 calc R
C63 C 0.9634(8) 0.4007(5) 0.3330(4) 0.0552(17) Uani 1 1 d .
H63 H 1.0139 0.3955 0.2908 0.066 Uiso 1 1 calc R
C64 C 0.9439(7) 0.3361(4) 0.3867(4) 0.0506(16) Uani 1 1 d .
C65 C 0.8705(8) 0.3449(5) 0.4490(4) 0.0591(18) Uani 1 1 d .
H65 H 0.8586 0.3016 0.4853 0.071 Uiso 1 1 calc R
C66 C 0.8127(8) 0.4172(5) 0.4595(5) 0.0572(17) Uani 1 1 d .
H66 H 0.7624 0.4227 0.5018 0.069 Uiso 1 1 calc R
N4 N 1.0014(7) 0.2621(4) 0.3826(4) 0.0592(15) Uani 1 1 d .
H4 H 1.0045 0.2347 0.4272 0.071 Uiso 1 1 calc R
C7 C 1.0517(8) 0.2289(5) 0.3190(5) 0.0597(18) Uani 1 1 d .
O2 O 1.0574(7) 0.2626(4) 0.2519(4) 0.0800(17) Uani 1 1 d .
C8 C 1.1046(10) 0.1485(5) 0.3352(6) 0.077(2) Uani 1 1 d .
H8A H 1.0361 0.0948 0.3008 0.116 Uiso 1 1 calc R
H8B H 1.1181 0.1434 0.3961 0.116 Uiso 1 1 calc R
H8C H 1.1935 0.1557 0.3192 0.116 Uiso 1 1 calc R
C9 C 0.0470(11) 0.7756(7) 0.3304(6) 0.082(3) Uani 1 1 d .
F1 F -0.0204(7) 0.6924(4) 0.3333(5) 0.116(2) Uani 1 1 d .
F2 F 0.1845(7) 0.7845(5) 0.3580(5) 0.125(2) Uani 1 1 d .
F3 F 0.0251(8) 0.7858(5) 0.2464(4) 0.121(2) Uani 1 1 d .
S1 S -0.0111(3) 0.85650(15) 0.39122(14) 0.0714(6) Uani 1 1 d .
O3 O 0.0739(8) 0.9421(4) 0.3807(5) 0.105(2) Uani 1 1 d .
O4 O -0.1595(6) 0.8355(4) 0.3503(4) 0.0764(15) Uani 1 1 d .
O5 O 0.0204(8) 0.8354(5) 0.4773(4) 0.098(2) Uani 1 1 d .
Ag2 Ag 1.03802(8) 0.18919(5) 0.10462(4) 0.0826(3) Uani 1 1 d .
C10 C 0.9496(10) 0.2775(6) 0.0342(6) 0.080(2) Uani 1 1 d .
N5 N 0.9089(7) 0.3265(5) -0.0063(5) 0.0751(18) Uani 1 1 d .
C111 C 0.8578(8) 0.3812(5) -0.0638(5) 0.0646(19) Uani 1 1 d .
C112 C 0.8567(10) 0.3624(6) -0.1494(6) 0.083(3) Uani 1 1 d .
H112 H 0.8922 0.3160 -0.1680 0.099 Uiso 1 1 calc R
C113 C 0.8031(10) 0.4118(6) -0.2092(6) 0.078(2) Uani 1 1 d .
H113 H 0.7986 0.3969 -0.2682 0.094 Uiso 1 1 calc R
C114 C 0.7563(8) 0.4832(5) -0.1805(5) 0.0583(17) Uani 1 1 d .
C115 C 0.7608(9) 0.5021(6) -0.0919(5) 0.073(2) Uani 1 1 d .
H115 H 0.7280 0.5496 -0.0725 0.088 Uiso 1 1 calc R
C116 C 0.8127(10) 0.4523(6) -0.0327(6) 0.078(2) Uani 1 1 d .
H116 H 0.8172 0.4661 0.0264 0.094 Uiso 1 1 calc R
N6 N 0.7020(7) 0.5379(4) -0.2362(4) 0.0637(16) Uani 1 1 d .
H6 H 0.6969 0.5882 -0.2110 0.076 Uiso 1 1 calc R
C12 C 0.6566(9) 0.5215(6) -0.3250(6) 0.069(2) Uani 1 1 d .
O6 O 0.6616(7) 0.4554(5) -0.3686(4) 0.0885(18) Uani 1 1 d .
C13 C 0.6056(11) 0.5947(6) -0.3636(5) 0.084(3) Uani 1 1 d .
H13A H 0.6774 0.6299 -0.3877 0.126 Uiso 1 1 calc R
H13B H 0.5864 0.6330 -0.3189 0.126 Uiso 1 1 calc R
H13C H 0.5200 0.5684 -0.4090 0.126 Uiso 1 1 calc R
C14 C 1.1386(9) 0.0856(5) 0.1122(5) 0.068(2) Uani 1 1 d .
N7 N 1.2006(7) 0.0336(4) 0.1193(4) 0.0678(17) Uani 1 1 d .
C151 C 1.2777(8) -0.0304(5) 0.1274(5) 0.0590(18) Uani 1 1 d .
C152 C 1.3302(9) -0.0561(6) 0.0596(5) 0.069(2) Uani 1 1 d .
H152 H 1.3178 -0.0298 0.0094 0.082 Uiso 1 1 calc R
C153 C 1.4015(9) -0.1209(5) 0.0657(5) 0.067(2) Uani 1 1 d .
H153 H 1.4359 -0.1394 0.0190 0.081 Uiso 1 1 calc R
C154 C 1.4226(8) -0.1594(5) 0.1420(4) 0.0533(16) Uani 1 1 d .
C155 C 1.3682(8) -0.1315(5) 0.2105(5) 0.0606(19) Uani 1 1 d .
H155 H 1.3818 -0.1558 0.2619 0.073 Uiso 1 1 calc R
C156 C 1.2943(8) -0.0679(5) 0.2021(5) 0.0633(19) Uani 1 1 d .
H156 H 1.2557 -0.0504 0.2472 0.076 Uiso 1 1 calc R
N8 N 1.4929(6) -0.2272(4) 0.1417(4) 0.0567(14) Uani 1 1 d .
H8 H 1.5118 -0.2436 0.0932 0.068 Uiso 1 1 calc R
C16 C 1.5341(8) -0.2694(5) 0.2083(5) 0.0593(18) Uani 1 1 d .
O7 O 1.5130(7) -0.2537(4) 0.2801(4) 0.0816(17) Uani 1 1 d .
C17 C 1.6074(10) -0.3393(6) 0.1866(6) 0.081(2) Uani 1 1 d .
H17A H 1.7008 -0.3241 0.2251 0.121 Uiso 1 1 calc R
H17B H 1.6153 -0.3407 0.1272 0.121 Uiso 1 1 calc R
H17C H 1.5530 -0.3976 0.1935 0.121 Uiso 1 1 calc R
C18 C 0.6017(14) 0.3538(14) 0.1551(9) 0.141(6) Uani 1 1 d .
F4 F 0.7046(8) 0.3401(7) 0.1263(7) 0.182(4) Uani 1 1 d .
F5 F 0.6008(12) 0.4337(5) 0.1609(11) 0.263(9) Uani 1 1 d .
F6 F 0.6226(10) 0.3296(9) 0.2360(6) 0.211(5) Uani 1 1 d .
S2 S 0.4318(3) 0.27830(18) 0.09650(15) 0.0822(7) Uani 1 1 d .
O8 O 0.3322(7) 0.3044(5) 0.1360(5) 0.106(2) Uani 1 1 d .
O9 O 0.4203(12) 0.2932(11) 0.0115(5) 0.201(6) Uani 1 1 d .
O10 O 0.4519(12) 0.1904(6) 0.1019(9) 0.182(5) Uani 1 1 d .
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_3
C5 Ag1 C1 144.9(3) .
C5 Ag1 O7 117.6(2) 1_465
C1 Ag1 O7 97.2(3) 1_465
N1 C1 Ag1 176.9(9) .
C1 N1 C21 179.0(9) .
C26 C21 C22 121.0(7) .
C26 C21 N1 118.4(7) .
C22 C21 N1 120.6(7) .
C23 C22 C21 119.8(7) .
C22 C23 C24 120.9(7) .
C25 C24 C23 118.6(6) .
C25 C24 N2 124.0(6) .
C23 C24 N2 117.4(6) .
C26 C25 C24 120.0(7) .
C21 C26 C25 119.6(7) .
C3 N2 C24 128.0(6) .
O1 C3 N2 123.8(7) .
O1 C3 C4 122.2(7) .
N2 C3 C4 113.9(7) .
N3 C5 Ag1 176.5(8) .
C5 N3 C61 178.5(8) .
C62 C61 C66 122.6(6) .
C62 C61 N3 119.0(6) .
C66 C61 N3 118.4(6) .
C61 C62 C63 119.4(7) .
C64 C63 C62 119.6(6) .
C65 C64 C63 119.5(6) .
C65 C64 N4 117.6(6) .
C63 C64 N4 122.8(6) .
C64 C65 C66 121.8(7) .
C61 C66 C65 117.0(6) .
C7 N4 C64 128.8(6) .
O2 C7 N4 122.9(6) .
O2 C7 C8 121.9(7) .
N4 C7 C8 115.2(7) .
C7 O2 Ag2 129.2(5) .
F1 C9 F2 107.2(8) .
F1 C9 F3 107.5(9) .
F2 C9 F3 106.1(7) .
F1 C9 S1 112.5(6) .
F2 C9 S1 112.9(8) .
F3 C9 S1 110.3(6) .
O5 S1 O4 114.7(4) .
O5 S1 O3 114.7(5) .
O4 S1 O3 115.3(4) .
O5 S1 C9 102.1(4) .
O4 S1 C9 103.4(4) .
O3 S1 C9 104.3(5) .
C10 Ag2 C14 151.3(3) .
C10 Ag2 O2 98.4(3) .
C14 Ag2 O2 109.4(3) .
N5 C10 Ag2 175.6(8) .
C10 N5 C111 174.3(9) .
C112 C111 C116 121.6(7) .
C112 C111 N5 118.1(7) .
C116 C111 N5 120.3(8) .
C111 C112 C113 120.6(8) .
C114 C113 C112 119.4(8) .
C113 C114 C115 118.9(7) .
C113 C114 N6 123.4(7) .
C115 C114 N6 117.7(6) .
C116 C115 C114 121.6(7) .
C115 C116 C111 117.9(8) .
C12 N6 C114 128.5(6) .
O6 C12 N6 122.9(8) .
O6 C12 C13 122.7(8) .
N6 C12 C13 114.3(7) .
N7 C14 Ag2 175.7(8) .
C14 N7 C151 179.6(8) .
C152 C151 C156 121.4(7) .
C152 C151 N7 119.2(7) .
C156 C151 N7 119.4(7) .
C151 C152 C153 119.7(7) .
C152 C153 C154 120.2(7) .
C155 C154 C153 118.7(6) .
C155 C154 N8 124.7(6) .
C153 C154 N8 116.5(6) .
C156 C155 C154 119.9(6) .
C151 C156 C155 119.9(7) .
C16 N8 C154 127.6(6) .
O7 C16 N8 123.2(7) .
O7 C16 C17 122.3(7) .
N8 C16 C17 114.5(7) .
C16 O7 Ag1 130.8(5) 1_645
F5 C18 F4 112.6(16) .
F5 C18 F6 109.9(15) .
F4 C18 F6 104.4(13) .
F5 C18 S2 112.0(11) .
F4 C18 S2 113.3(12) .
F6 C18 S2 103.9(11) .
O9 S2 O8 114.3(6) .
O9 S2 O10 108.6(8) .
O8 S2 O10 119.4(5) .
O9 S2 C18 104.0(7) .
O8 S2 C18 105.2(5) .
O10 S2 C18 103.4(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C5 2.095(7) .
Ag1 C1 2.112(8) .
Ag1 O7 2.385(5) 1_465
C1 N1 1.125(9) .
N1 C21 1.412(9) .
C21 C26 1.359(11) .
C21 C22 1.365(10) .
C22 C23 1.352(10) .
C23 C24 1.388(10) .
C24 C25 1.382(9) .
C24 N2 1.400(8) .
C25 C26 1.379(11) .
N2 C3 1.346(9) .
C3 O1 1.211(9) .
C3 C4 1.500(10) .
C5 N3 1.131(8) .
N3 C61 1.417(8) .
C61 C62 1.363(10) .
C61 C66 1.372(10) .
C62 C63 1.390(9) .
C63 C64 1.381(9) .
C64 C65 1.366(9) .
C64 N4 1.410(8) .
C65 C66 1.398(9) .
N4 C7 1.336(9) .
C7 O2 1.236(9) .
C7 C8 1.498(9) .
O2 Ag2 2.440(6) .
C9 F1 1.306(11) .
C9 F2 1.321(11) .
C9 F3 1.337(10) .
C9 S1 1.792(9) .
S1 O5 1.424(6) .
S1 O4 1.428(6) .
S1 O3 1.430(7) .
Ag2 C10 2.100(8) .
Ag2 C14 2.102(8) .
C10 N5 1.140(9) .
N5 C111 1.412(9) .
C111 C112 1.356(12) .
C111 C116 1.379(11) .
C112 C113 1.382(11) .
C113 C114 1.382(10) .
C114 C115 1.395(10) .
C114 N6 1.406(9) .
C115 C116 1.376(11) .
N6 C12 1.360(10) .
C12 O6 1.196(9) .
C12 C13 1.493(11) .
C14 N7 1.137(9) .
N7 C151 1.404(9) .
C151 C152 1.361(10) .
C151 C156 1.368(10) .
C152 C153 1.373(10) .
C153 C154 1.402(10) .
C154 C155 1.394(10) .
C154 N8 1.407(8) .
C155 C156 1.376(9) .
N8 C16 1.344(9) .
C16 O7 1.214(9) .
C16 C17 1.507(10) .
O7 Ag1 2.385(5) 1_645
C18 F5 1.235(19) .
C18 F4 1.269(13) .
C18 F6 1.363(15) .
C18 S2 1.798(16) .
S2 O9 1.377(9) .
S2 O8 1.404(6) .
S2 O10 1.435(8) .
