#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:44:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179075 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/37/4303735.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_4303735
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         'C24 H16 Ag N6, O4 Re, H2 O '
_chemical_formula_sum            'C24 H18 Ag N6 O5 Re'
_chemical_formula_weight         764.51
_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                101.646(2)
_cell_angle_beta                 103.515(2)
_cell_angle_gamma                106.524(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3697(3)
_cell_length_b                   11.6210(4)
_cell_length_c                   13.5757(5)
_cell_measurement_reflns_used    9803
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      2.83
_cell_volume                     1178.74(8)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53808
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_count 80
_diffrn_standards_interval_time  .5
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.011
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5600
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.952
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6721
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0298P)²+1.1445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                5466
_reflns_number_total             6721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901749r_si_002_2.cif
_cod_data_source_block           2
_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_cell_volume        1178.74(7)
_cod_database_code               4303735
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 0.68332(3) 0.46155(2) 0.873395(16) 0.02476(6) Uani 1 1 d . . .
Re1 Re 0.640970(18) 0.167359(14) 0.361133(10) 0.03550(5) Uani 1 1 d . . .
O1 O 0.7441(3) 0.1737(3) 0.4873(2) 0.0485(7) Uani 1 1 d . . .
O2 O 0.6461(4) 0.3138(3) 0.3549(3) 0.0592(8) Uani 1 1 d . . .
O3 O 0.7445(5) 0.1136(4) 0.2769(3) 0.0734(10) Uani 1 1 d . . .
O4 O 0.4264(4) 0.0720(3) 0.3249(2) 0.0664(9) Uani 1 1 d . . .
O1W O 0.0505(6) 0.0612(5) 0.2592(4) 0.117(2) Uani 1 1 d D . .
N1 N 0.8327(3) 0.3260(2) 0.94263(19) 0.0250(5) Uani 1 1 d . . .
N2 N 0.7865(3) 0.5221(2) 1.06381(18) 0.0180(4) Uani 1 1 d . . .
N3 N 0.8969(3) 0.5896(2) 1.27925(18) 0.0211(5) Uani 1 1 d . . .
N4 N 0.6000(3) 0.6373(2) 0.95264(19) 0.0229(5) Uani 1 1 d . . .
N5 N 0.7786(3) 0.5359(2) 0.73747(19) 0.0246(5) Uani 1 1 d . . .
N6 N 0.4473(3) 0.3054(2) 0.72738(19) 0.0241(5) Uani 1 1 d . . .
C1 C 0.8300(5) 0.2196(3) 0.8807(3) 0.0360(8) Uani 1 1 d . . .
C2 C 0.8705(5) 0.1264(3) 0.9186(3) 0.0375(8) Uani 1 1 d . . .
C3 C 0.9110(5) 0.1426(3) 1.0250(3) 0.0353(8) Uani 1 1 d . . .
C4 C 0.9125(4) 0.2503(3) 1.0910(3) 0.0300(7) Uani 1 1 d . . .
C5 C 0.8760(4) 0.3415(3) 1.0467(2) 0.0211(6) Uani 1 1 d . . .
C6 C 0.8735(3) 0.4597(3) 1.1136(2) 0.0191(5) Uani 1 1 d . . .
C7 C 0.9479(4) 0.5059(3) 1.2245(2) 0.0199(5) Uani 1 1 d . . .
C8 C 0.7908(4) 0.6394(3) 1.2282(2) 0.0199(5) Uani 1 1 d . . .
C9 C 0.7518(3) 0.6161(2) 1.1181(2) 0.0186(5) Uani 1 1 d . . .
C10 C 0.6765(4) 0.6916(3) 1.0570(2) 0.0204(5) Uani 1 1 d . . .
C11 C 0.6905(4) 0.8128(3) 1.1053(3) 0.0277(6) Uani 1 1 d . . .
C12 C 0.6171(5) 0.8782(3) 1.0445(3) 0.0332(7) Uani 1 1 d . . .
C13 C 0.5349(5) 0.8222(3) 0.9387(3) 0.0358(8) Uani 1 1 d . . .
C14 C 0.5304(5) 0.7026(3) 0.8957(3) 0.0307(7) Uani 1 1 d . . .
C15 C 0.9193(4) 0.5317(3) 0.7083(2) 0.0211(6) Uani 1 1 d . . .
C16 C 0.9458(5) 0.5584(3) 0.6174(2) 0.0294(7) Uani 1 1 d . . .
C17 C 0.8263(5) 0.5975(3) 0.5559(3) 0.0341(7) Uani 1 1 d . . .
C18 C 0.6854(5) 0.6068(3) 0.5873(3) 0.0340(8) Uani 1 1 d . . .
C19 C 0.6637(4) 0.5721(3) 0.6760(3) 0.0310(7) Uani 1 1 d . . .
C20 C 0.2739(4) 0.2818(3) 0.7008(2) 0.0208(6) Uani 1 1 d . . .
C21 C 0.1549(4) 0.1928(3) 0.6095(2) 0.0271(6) Uani 1 1 d . . .
C22 C 0.2171(5) 0.1222(3) 0.5440(3) 0.0317(7) Uani 1 1 d . . .
C23 C 0.3940(5) 0.1443(3) 0.5698(3) 0.0303(7) Uani 1 1 d . . .
C24 C 0.5036(4) 0.2373(3) 0.6600(2) 0.0283(6) Uani 1 1 d . . .
H1 H 0.939(5) 0.260(4) 1.165(3) 0.042(11) Uiso 1 1 d . . .
H2 H 0.936(5) 0.090(4) 1.054(3) 0.044(11) Uiso 1 1 d . . .
H3 H 0.862(5) 0.048(4) 0.868(3) 0.051(12) Uiso 1 1 d . . .
H4 H 0.799(5) 0.211(4) 0.807(3) 0.040(10) Uiso 1 1 d . . .
H5 H 0.758(4) 0.854(3) 1.177(3) 0.023(8) Uiso 1 1 d . . .
H6 H 0.626(6) 0.958(4) 1.078(4) 0.059(13) Uiso 1 1 d . . .
H7 H 0.488(5) 0.864(4) 0.895(3) 0.038(10) Uiso 1 1 d . . .
H8 H 0.477(5) 0.662(3) 0.820(3) 0.036(10) Uiso 1 1 d . . .
H9 H 0.575(5) 0.577(3) 0.698(3) 0.036(10) Uiso 1 1 d . . .
H10 H 1.042(5) 0.555(3) 0.601(3) 0.032(10) Uiso 1 1 d . . .
H11 H 0.606(5) 0.632(3) 0.550(3) 0.036(10) Uiso 1 1 d . . .
H13 H 0.631(4) 0.261(3) 0.680(2) 0.019(8) Uiso 1 1 d . . .
H14 H 0.439(5) 0.101(3) 0.528(3) 0.030(9) Uiso 1 1 d . . .
H12 H 0.845(5) 0.614(3) 0.494(3) 0.038(10) Uiso 1 1 d . . .
H15 H 0.148(5) 0.068(4) 0.486(3) 0.038(10) Uiso 1 1 d . . .
H16 H 0.036(5) 0.187(3) 0.593(3) 0.033(9) Uiso 1 1 d . . .
H2W H -0.006(10) 0.111(7) 0.296(6) 0.17(3) Uiso 1 1 d D . .
H1W H 0.145(12) 0.103(14) 0.333(10) 0.65(9) Uiso 1 1 d 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'
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
N5 Ag1 N2 135.96(8) . . ?
N5 Ag1 N6 84.04(9) . . ?
N2 Ag1 N6 140.00(8) . . ?
N5 Ag1 N4 99.70(8) . . ?
N2 Ag1 N4 67.88(8) . . ?
N6 Ag1 N4 112.64(8) . . ?
N5 Ag1 N1 114.34(8) . . ?
N2 Ag1 N1 67.43(8) . . ?
N6 Ag1 N1 99.56(8) . . ?
N4 Ag1 N1 135.21(8) . . ?
O1 Re1 O2 109.82(15) . . ?
O1 Re1 O4 109.14(14) . . ?
O2 Re1 O4 108.29(16) . . ?
O1 Re1 O3 110.13(15) . . ?
O2 Re1 O3 108.53(17) . . ?
O4 Re1 O3 110.90(18) . . ?
C5 N1 C1 117.6(3) . . ?
C5 N1 Ag1 117.42(18) . . ?
C1 N1 Ag1 122.5(2) . . ?
C6 N2 C9 120.9(2) . . ?
C6 N2 Ag1 119.98(18) . . ?
C9 N2 Ag1 119.13(17) . . ?
C8 N3 C7 119.7(2) . . ?
C14 N4 C10 117.7(3) . . ?
C14 N4 Ag1 122.8(2) . . ?
C10 N4 Ag1 116.31(18) . . ?
C15 N5 C19 116.9(3) . . ?
C15 N5 Ag1 128.21(19) . . ?
C19 N5 Ag1 114.3(2) . . ?
C20 N6 C24 116.6(3) . . ?
C20 N6 Ag1 130.39(19) . . ?
C24 N6 Ag1 112.9(2) . . ?
N1 C1 C2 123.6(3) . . ?
C3 C2 C1 118.0(3) . . ?
C2 C3 C4 119.9(3) . . ?
C3 C4 C5 118.5(3) . . ?
N1 C5 C4 122.3(3) . . ?
N1 C5 C6 116.5(2) . . ?
C4 C5 C6 121.2(3) . . ?
N2 C6 C7 118.3(2) . . ?
N2 C6 C5 116.5(2) . . ?
C7 C6 C5 125.1(2) . . ?
N3 C7 C6 119.9(2) . . ?
N3 C7 C15 113.7(2) . 2_767 ?
C6 C7 C15 126.4(2) . 2_767 ?
N3 C8 C9 119.8(2) . . ?
N3 C8 C20 113.5(2) . 2_667 ?
C9 C8 C20 126.8(2) . 2_667 ?
N2 C9 C8 118.7(2) . . ?
N2 C9 C10 117.1(2) . . ?
C8 C9 C10 124.2(2) . . ?
N4 C10 C11 122.2(3) . . ?
N4 C10 C9 116.3(2) . . ?
C11 C10 C9 121.5(3) . . ?
C10 C11 C12 118.9(3) . . ?
C13 C12 C11 119.2(3) . . ?
C12 C13 C14 118.7(3) . . ?
N4 C14 C13 123.4(3) . . ?
N5 C15 C16 122.9(3) . . ?
N5 C15 C7 118.7(2) . 2_767 ?
C16 C15 C7 118.3(3) . 2_767 ?
C15 C16 C17 119.0(3) . . ?
C18 C17 C16 118.4(3) . . ?
C17 C18 C19 118.9(3) . . ?
N5 C19 C18 123.7(3) . . ?
N6 C20 C21 123.4(3) . . ?
N6 C20 C8 117.5(2) . 2_667 ?
C21 C20 C8 119.1(3) . 2_667 ?
C22 C21 C20 118.4(3) . . ?
C21 C22 C23 119.3(3) . . ?
C24 C23 C22 118.7(3) . . ?
N6 C24 C23 123.7(3) . . ?
N1 C1 H4 116(4) . . ?
C2 C1 H4 120(4) . . ?
C3 C2 H3 124(4) . . ?
C1 C2 H3 118(4) . . ?
C2 C3 H2 123(5) . . ?
C4 C3 H2 117(5) . . ?
C3 C4 H1 119(5) . . ?
C5 C4 H1 123(5) . . ?
C12 C11 H5 119(3) . . ?
C10 C11 H5 121(3) . . ?
C13 C12 H6 123(5) . . ?
C11 C12 H6 118(5) . . ?
C12 C13 H7 121(4) . . ?
C14 C13 H7 120(4) . . ?
N4 C14 H8 116(3) . . ?
C13 C14 H8 120(3) . . ?
C15 C16 H10 120(4) . . ?
C17 C16 H10 121(4) . . ?
C18 C17 H12 125(4) . . ?
C16 C17 H12 116(4) . . ?
C17 C18 H11 118(5) . . ?
N5 C19 H9 116(4) . . ?
C18 C19 H9 120(4) . . ?
C22 C21 H16 121(4) . . ?
C20 C21 H16 118(4) . . ?
C23 C22 H15 117(5) . . ?
C21 C22 H15 123(5) . . ?
C24 C23 H14 121(4) . . ?
C22 C23 H14 121(4) . . ?
N6 C24 H13 113.9(17) . . ?
C23 C24 H13 122.4(17) . . ?
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 N5 2.393(2) . ?
Ag1 N2 2.408(2) . ?
Ag1 N6 2.409(3) . ?
Ag1 N4 2.468(2) . ?
Ag1 N1 2.469(2) . ?
Re1 O1 1.705(2) . ?
Re1 O2 1.709(3) . ?
Re1 O4 1.712(3) . ?
Re1 O3 1.712(3) . ?
N1 C5 1.334(4) . ?
N1 C1 1.339(4) . ?
N2 C6 1.335(3) . ?
N2 C9 1.333(3) . ?
N3 C8 1.331(4) . ?
N3 C7 1.331(4) . ?
N4 C14 1.338(4) . ?
N4 C10 1.342(4) . ?
N5 C15 1.337(4) . ?
N5 C19 1.339(4) . ?
N6 C20 1.342(4) . ?
N6 C24 1.344(4) . ?
C1 C2 1.380(5) . ?
C2 C3 1.364(5) . ?
C3 C4 1.379(5) . ?
C4 C5 1.391(4) . ?
C5 C6 1.494(4) . ?
C6 C7 1.409(4) . ?
C7 C15 1.490(4) 2_767 ?
C8 C9 1.405(4) . ?
C8 C20 1.493(4) 2_667 ?
C9 C10 1.489(4) . ?
C10 C11 1.387(4) . ?
C11 C12 1.385(4) . ?
C12 C13 1.366(5) . ?
C13 C14 1.380(5) . ?
C15 C16 1.384(4) . ?
C15 C7 1.490(4) 2_767 ?
C16 C17 1.387(4) . ?
C17 C18 1.369(5) . ?
C18 C19 1.378(5) . ?
C20 C21 1.385(4) . ?
C20 C8 1.493(4) 2_667 ?
C21 C22 1.378(5) . ?
C22 C23 1.373(5) . ?
C23 C24 1.373(5) . ?
C1 H4 0.94(4) . ?
C2 H3 1.00(4) . ?
C3 H2 0.84(4) . ?
C4 H1 0.95(4) . ?
C11 H5 0.98(5) . ?
C12 H6 0.92(5) . ?
C13 H7 0.94(6) . ?
C14 H8 0.97(6) . ?
C16 H10 0.86(7) . ?
C17 H12 0.96(6) . ?
C18 H11 0.86(8) . ?
C19 H9 0.88(6) . ?
C21 H16 0.96(6) . ?
C22 H15 0.86(4) . ?
C23 H14 0.91(6) . ?
C24 H13 0.99(5) . ?
