#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/37/4303734.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_4303734
loop_
_publ_author_name
'Haisheng Lin'
'Xiaomeng Wu'
'Paul A. Maggard'
_publ_section_title
;
Ligand-Based Modification of the Structures and Optical Properties of New
Silver(I)-Rhenate(VII) Oxide/Organic Hybrid Solids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11265
_journal_page_last               11276
_journal_paper_doi               10.1021/ic901749r
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C56 H40 Ag2 N16, 2(O4 Re)'
_chemical_formula_sum            'C56 H40 Ag2 N16 O8 Re2'
_chemical_formula_weight         1653.20
_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                102.678(3)
_cell_angle_beta                 105.191(3)
_cell_angle_gamma                104.828(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7798(5)
_cell_length_b                   10.9114(5)
_cell_length_c                   14.0695(10)
_cell_measurement_reflns_used    3314
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.88
_cell_volume                     1332.96(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20900
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    5.324
_exptl_absorpt_correction_T_max  0.8566
_exptl_absorpt_correction_T_min  0.3600
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.633
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.0006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                3857
_reflns_number_total             5195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901749r_si_002_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1332.96(13)
_cod_database_code               4303734
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 0.55214(6) 0.08787(5) 0.73624(4) 0.03832(16) Uani 1 1 d . . .
Re1 Re 0.08033(3) 0.18496(3) 0.27105(2) 0.03542(12) Uani 1 1 d . . .
O1 O -0.0670(6) 0.2196(5) 0.2000(4) 0.0575(14) Uani 1 1 d . . .
O2 O 0.0056(6) 0.0413(5) 0.2986(4) 0.0626(16) Uani 1 1 d . . .
O3 O 0.1792(6) 0.3138(6) 0.3805(4) 0.0810(19) Uani 1 1 d . . .
O4 O 0.1954(7) 0.1594(5) 0.2035(6) 0.090(2) Uani 1 1 d . . .
N1 N 0.7662(5) 0.1549(5) 0.8939(4) 0.0263(12) Uani 1 1 d . . .
N2 N 1.0005(5) 0.3715(5) 1.0442(4) 0.0264(12) Uani 1 1 d . . .
N3 N 0.7067(6) 0.4875(5) 1.0662(4) 0.0319(13) Uani 1 1 d . . .
N4 N 0.4733(5) 0.1411(4) 0.8847(4) 0.0245(11) Uani 1 1 d . . .
N5 N 0.6491(6) -0.0052(5) 0.6047(4) 0.0302(12) Uani 1 1 d . . .
N6 N 0.7455(6) -0.1049(5) 0.4448(4) 0.0347(13) Uani 1 1 d . . .
N7 N 0.4044(6) -0.1319(5) 0.6363(4) 0.0330(13) Uani 1 1 d . . .
N8 N 0.5629(6) 0.3010(5) 0.7104(4) 0.0334(13) Uani 1 1 d . . .
C1 C 0.9080(7) 0.1794(6) 0.8954(5) 0.0295(15) Uani 1 1 d . . .
H1 H 0.9287 0.1261 0.8435 0.035 Uiso 1 1 calc R . .
C2 C 1.0238(7) 0.2822(6) 0.9725(5) 0.0313(15) Uani 1 1 d . . .
H2 H 1.1219 0.2906 0.9753 0.038 Uiso 1 1 calc R . .
C3 C 0.8559(7) 0.3485(5) 1.0391(4) 0.0231(13) Uani 1 1 d . . .
C4 C 0.7412(7) 0.2366(5) 0.9701(4) 0.0244(14) Uani 1 1 d . . .
C5 C 0.8281(7) 0.4575(6) 1.1089(5) 0.0267(14) Uani 1 1 d . . .
C6 C 0.9267(8) 0.5232(6) 1.2099(5) 0.0367(17) Uani 1 1 d . . .
H3 H 1.0101 0.4997 1.2373 0.044 Uiso 1 1 calc R . .
C7 C 0.8941(9) 0.6253(6) 1.2676(6) 0.045(2) Uani 1 1 d . . .
H4 H 0.9555 0.6708 1.3359 0.055 Uiso 1 1 calc R . .
C8 C 0.7722(9) 0.6599(7) 1.2248(6) 0.049(2) Uani 1 1 d . . .
H5 H 0.7516 0.7298 1.2629 0.058 Uiso 1 1 calc R . .
C9 C 0.6805(8) 0.5889(6) 1.1239(6) 0.0412(18) Uani 1 1 d . . .
H6 H 0.5976 0.6121 1.0949 0.049 Uiso 1 1 calc R . .
C10 C 0.5874(6) 0.1919(5) 0.9749(4) 0.0213(13) Uani 1 1 d . . .
C11 C 0.5650(7) 0.1941(6) 1.0681(5) 0.0279(14) Uani 1 1 d . . .
H7 H 0.6467 0.2288 1.1293 0.033 Uiso 1 1 calc R . .
C12 C 0.4232(7) 0.1456(6) 1.0708(5) 0.0315(15) Uani 1 1 d . . .
H8 H 0.4074 0.1463 1.1332 0.038 Uiso 1 1 calc R . .
C13 C 0.3049(7) 0.0961(6) 0.9798(5) 0.0344(17) Uani 1 1 d . . .
H9 H 0.2069 0.0641 0.9794 0.041 Uiso 1 1 calc R . .
C14 C 0.3335(7) 0.0942(5) 0.8872(5) 0.0322(15) Uani 1 1 d . . .
H10 H 0.2530 0.0593 0.8253 0.039 Uiso 1 1 calc R . .
C15 C 0.5709(7) -0.1280(6) 0.5366(5) 0.0255(14) Uani 1 1 d . . .
C16 C 0.6193(7) -0.1758(6) 0.4559(5) 0.0279(14) Uani 1 1 d . . .
C17 C 0.8215(7) 0.0159(6) 0.5135(5) 0.0336(16) Uani 1 1 d . . .
H11 H 0.9091 0.0678 0.5080 0.040 Uiso 1 1 calc R . .
C18 C 0.7724(7) 0.0645(6) 0.5917(5) 0.0307(15) Uani 1 1 d . . .
H12 H 0.8272 0.1495 0.6375 0.037 Uiso 1 1 calc R . .
C19 C 0.4317(7) -0.2006(6) 0.5562(4) 0.0245(14) Uani 1 1 d . . .
C20 C 0.3366(7) -0.3283(6) 0.4979(5) 0.0380(17) Uani 1 1 d . . .
H13 H 0.3557 -0.3750 0.4419 0.046 Uiso 1 1 calc R . .
C21 C 0.2141(8) -0.3859(6) 0.5226(5) 0.0433(18) Uani 1 1 d . . .
H14 H 0.1499 -0.4717 0.4835 0.052 Uiso 1 1 calc R . .
C22 C 0.1872(7) -0.3165(6) 0.6049(5) 0.0389(17) Uani 1 1 d . . .
H15 H 0.1054 -0.3536 0.6235 0.047 Uiso 1 1 calc R . .
C23 C 0.2845(8) -0.1907(7) 0.6589(5) 0.0453(19) Uani 1 1 d . . .
H16 H 0.2662 -0.1428 0.7148 0.054 Uiso 1 1 calc R . .
C24 C 0.4623(7) 0.3057(6) 0.6278(5) 0.0273(15) Uani 1 1 d . . .
C25 C 0.4345(8) 0.4204(6) 0.6192(5) 0.0372(16) Uani 1 1 d . . .
H17 H 0.3613 0.4192 0.5612 0.045 Uiso 1 1 calc R . .
C26 C 0.5172(8) 0.5377(6) 0.6984(5) 0.0398(17) Uani 1 1 d . . .
H18 H 0.5012 0.6172 0.6946 0.048 Uiso 1 1 calc R . .
C27 C 0.6232(8) 0.5346(6) 0.7824(5) 0.0399(18) Uani 1 1 d . . .
H19 H 0.6812 0.6122 0.8366 0.048 Uiso 1 1 calc R . .
C28 C 0.6427(8) 0.4159(6) 0.7857(5) 0.0418(18) Uani 1 1 d . . .
H20 H 0.7152 0.4149 0.8433 0.050 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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
N7 Ag1 N8 133.11(18) . . ?
N7 Ag1 N4 107.34(16) . . ?
N8 Ag1 N4 91.95(16) . . ?
N7 Ag1 N1 125.86(17) . . ?
N8 Ag1 N1 100.69(17) . . ?
N4 Ag1 N1 70.48(16) . . ?
N7 Ag1 N5 66.98(16) . . ?
N8 Ag1 N5 101.00(16) . . ?
N4 Ag1 N5 166.20(16) . . ?
N1 Ag1 N5 102.08(16) . . ?
O3 Re1 O4 109.0(3) . . ?
O3 Re1 O1 109.5(3) . . ?
O4 Re1 O1 111.0(3) . . ?
O3 Re1 O2 111.3(3) . . ?
O4 Re1 O2 109.1(3) . . ?
O1 Re1 O2 106.9(2) . . ?
C1 N1 C4 117.4(5) . . ?
C1 N1 Ag1 123.5(4) . . ?
C4 N1 Ag1 108.3(4) . . ?
C3 N2 C2 115.4(5) . . ?
C5 N3 C9 117.7(6) . . ?
C10 N4 C14 117.8(5) . . ?
C10 N4 Ag1 113.4(3) . . ?
C14 N4 Ag1 126.2(4) . . ?
C18 N5 C15 117.5(5) . . ?
C18 N5 Ag1 122.3(4) . . ?
C15 N5 Ag1 119.9(4) . . ?
C17 N6 C16 117.2(5) . . ?
C19 N7 C23 118.2(5) . . ?
C19 N7 Ag1 123.5(4) . . ?
C23 N7 Ag1 118.3(4) . . ?
C24 N8 C28 117.1(6) . . ?
C24 N8 Ag1 119.0(4) . . ?
C28 N8 Ag1 122.2(4) . . ?
N1 C1 C2 121.1(5) . . ?
N2 C2 C1 122.5(6) . . ?
N2 C3 C4 122.3(5) . . ?
N2 C3 C5 115.1(5) . . ?
C4 C3 C5 122.4(5) . . ?
N1 C4 C3 120.4(5) . . ?
N1 C4 C10 115.0(5) . . ?
C3 C4 C10 124.5(5) . . ?
N3 C5 C6 123.9(6) . . ?
N3 C5 C3 115.3(5) . . ?
C6 C5 C3 120.8(6) . . ?
C5 C6 C7 116.7(7) . . ?
C8 C7 C6 120.5(7) . . ?
C7 C8 C9 118.7(6) . . ?
N3 C9 C8 122.5(7) . . ?
N4 C10 C11 122.0(5) . . ?
N4 C10 C4 117.0(5) . . ?
C11 C10 C4 120.8(5) . . ?
C12 C11 C10 120.2(6) . . ?
C13 C12 C11 118.7(6) . . ?
C12 C13 C14 118.9(6) . . ?
N4 C14 C13 122.3(6) . . ?
N5 C15 C16 119.8(5) . . ?
N5 C15 C19 114.4(5) . . ?
C16 C15 C19 125.9(5) . . ?
N6 C16 C15 121.9(5) . . ?
N6 C16 C24 113.2(5) . 2_656 ?
C15 C16 C24 124.8(5) . 2_656 ?
N6 C17 C18 121.0(6) . . ?
N5 C18 C17 122.6(6) . . ?
N7 C19 C20 120.5(5) . . ?
N7 C19 C15 115.0(5) . . ?
C20 C19 C15 124.4(5) . . ?
C21 C20 C19 120.0(6) . . ?
C20 C21 C22 119.5(6) . . ?
C23 C22 C21 117.7(6) . . ?
N7 C23 C22 124.0(6) . . ?
N8 C24 C25 123.1(6) . . ?
N8 C24 C16 115.0(5) . 2_656 ?
C25 C24 C16 121.9(6) . 2_656 ?
C24 C25 C26 118.8(7) . . ?
C27 C26 C25 118.6(6) . . ?
C26 C27 C28 119.1(6) . . ?
N8 C28 C27 123.3(7) . . ?
N1 C1 H1 120.00 . . ?
C2 C1 H1 119.00 . . ?
N2 C2 H2 119.00 . . ?
C1 C2 H2 119.00 . . ?
C5 C6 H3 122.00 . . ?
C7 C6 H3 122.00 . . ?
C6 C7 H4 119.00 . . ?
C8 C7 H4 119.00 . . ?
C7 C8 H5 121.00 . . ?
C9 C8 H5 121.00 . . ?
C8 C9 H6 119.00 . . ?
N3 C9 H6 119.00 . . ?
C10 C11 H7 119.00 . . ?
C12 C11 H7 119.00 . . ?
C11 C12 H8 121.00 . . ?
C13 C12 H8 121.00 . . ?
C12 C13 H9 121.00 . . ?
C14 C13 H9 119.00 . . ?
C13 C14 H10 119.00 . . ?
N4 C14 H10 119.00 . . ?
C18 C17 H11 119.00 . . ?
N6 C17 H11 119.00 . . ?
C17 C18 H12 119.00 . . ?
N5 C18 H12 119.00 . . ?
C21 C20 H13 119.00 . . ?
C19 C20 H13 119.00 . . ?
C20 C21 H14 119.00 . . ?
C22 C21 H14 119.00 . . ?
C21 C22 H15 121.00 . . ?
C23 C22 H15 121.00 . . ?
C22 C23 H16 119.00 . . ?
N7 C23 H16 119.00 . . ?
C24 C25 H17 121.00 . . ?
C26 C25 H17 121.00 . . ?
C25 C26 H18 121.00 . . ?
C27 C26 H18 121.00 . . ?
C26 C27 H19 119.00 . . ?
C28 C27 H19 119.00 . . ?
C27 C28 H20 119.00 . . ?
N8 C28 H20 119.00 . . ?
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 N7 2.345(5) . ?
Ag1 N8 2.412(5) . ?
Ag1 N4 2.415(5) . ?
Ag1 N1 2.431(5) . ?
Ag1 N5 2.438(5) . ?
Re1 O3 1.690(5) . ?
Re1 O4 1.690(5) . ?
Re1 O1 1.706(5) . ?
Re1 O2 1.724(5) . ?
N1 C1 1.337(7) . ?
N1 C4 1.353(7) . ?
N2 C3 1.350(7) . ?
N2 C2 1.350(7) . ?
N3 C5 1.338(8) . ?
N3 C9 1.344(7) . ?
N4 C10 1.340(7) . ?
N4 C14 1.345(7) . ?
N5 C18 1.331(7) . ?
N5 C15 1.351(7) . ?
N6 C17 1.336(7) . ?
N6 C16 1.346(7) . ?
N7 C19 1.339(7) . ?
N7 C23 1.337(8) . ?
N8 C24 1.332(8) . ?
N8 C28 1.337(7) . ?
C1 C2 1.374(8) . ?
C3 C4 1.378(8) . ?
C3 C5 1.499(8) . ?
C4 C10 1.483(8) . ?
C5 C6 1.395(9) . ?
C6 C7 1.386(9) . ?
C7 C8 1.371(10) . ?
C8 C9 1.384(10) . ?
C10 C11 1.381(8) . ?
C11 C12 1.365(8) . ?
C12 C13 1.367(9) . ?
C13 C14 1.399(8) . ?
C15 C16 1.391(8) . ?
C15 C19 1.516(8) . ?
C16 C24 1.493(8) 2_656 ?
C17 C18 1.369(8) . ?
C19 C20 1.383(8) . ?
C20 C21 1.371(8) . ?
C21 C22 1.364(9) . ?
C22 C23 1.364(9) . ?
C24 C25 1.370(8) . ?
C24 C16 1.493(8) 2_656 ?
C25 C26 1.380(9) . ?
C26 C27 1.366(9) . ?
C27 C28 1.365(9) . ?
C1 H1 0.93 . ?
C2 H2 0.93 . ?
C6 H3 0.93 . ?
C7 H4 0.93 . ?
C8 H5 0.93 . ?
C9 H6 0.93 . ?
C11 H7 0.93 . ?
C12 H8 0.93 . ?
C13 H9 0.93 . ?
C14 H10 0.93 . ?
C17 H11 0.93 . ?
C18 H12 0.93 . ?
C20 H13 0.93 . ?
C21 H14 0.93 . ?
C22 H15 0.93 . ?
C23 H16 0.93 . ?
C25 H17 0.93 . ?
C26 H18 0.93 . ?
C27 H19 0.93 . ?
C28 H20 0.93 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127343
