#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:44:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179075 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/37/4303737.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_4303737
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         'C4 H6 Ag2 N6 O4 Re, O4 Re'
_chemical_formula_sum            'C4 H6 Ag2 N6 O8 Re2'
_chemical_formula_weight         854.29
_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                89.449(2)
_cell_angle_beta                 81.686(3)
_cell_angle_gamma                89.229(2)
_cell_formula_units_Z            2
_cell_length_a                   6.3515(3)
_cell_length_b                   7.7186(3)
_cell_length_c                   14.2016(7)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.87
_cell_measurement_theta_min      2.90
_cell_volume                     688.83(5)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26117
_diffrn_reflns_theta_full        31.98
_diffrn_reflns_theta_max         31.98
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_count 80
_diffrn_standards_interval_time  .5
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    20.367
_exptl_absorpt_correction_T_max  0.4500
_exptl_absorpt_correction_T_min  0.1000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.709
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       0.00268(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0248P)²+0.0754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                3967
_reflns_number_total             4586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901749r_si_002_4.cif
_cod_data_source_block           4
_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_database_code               4303737
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 0.71355(5) 0.20420(4) 0.24494(3) 0.02021(8) Uani 1 1 d . . .
Ag2 Ag 0.71098(5) 0.70655(4) 0.22577(3) 0.02005(8) Uani 1 1 d . . .
Re1 Re 0.18233(3) 0.500945(18) 0.333612(12) 0.01306(5) Uani 1 1 d . . .
Re2 Re 0.23735(2) 0.014252(18) 0.189344(12) 0.01355(5) Uani 1 1 d . . .
O1 O -0.0659(5) 0.4127(4) 0.3370(2) 0.0267(8) Uani 1 1 d . . .
O2 O 0.1684(5) 0.6424(4) 0.4265(2) 0.0244(7) Uani 1 1 d . . .
O3 O 0.3686(5) 0.3439(4) 0.3508(2) 0.0282(8) Uani 1 1 d . . .
O4 O 0.2574(5) 0.6129(4) 0.2277(2) 0.0234(7) Uani 1 1 d . . .
O5 O 0.4769(5) -0.0630(4) 0.1301(2) 0.0223(7) Uani 1 1 d . . .
O6 O 0.2228(5) -0.0152(4) 0.3103(2) 0.0223(7) Uani 1 1 d . . .
O7 O 0.2210(5) 0.2324(4) 0.1656(2) 0.0236(7) Uani 1 1 d . . .
O8 O 0.0286(5) -0.0857(4) 0.1454(2) 0.0218(7) Uani 1 1 d . . .
N1 N 0.7233(6) 0.3506(4) 0.1152(3) 0.0157(7) Uani 1 1 d . . .
N2 N 0.7390(5) 0.5305(4) 0.1084(3) 0.0148(7) Uani 1 1 d . . .
N3 N 0.7459(6) 0.4254(5) -0.0338(3) 0.0227(8) Uani 1 1 d . . .
N4 N 0.7289(5) 0.0206(4) 0.3591(3) 0.0166(7) Uani 1 1 d . . .
N5 N 0.7045(5) 0.8435(4) 0.3565(3) 0.0163(7) Uani 1 1 d . . .
N6 N 0.7429(6) -0.0840(5) 0.5005(3) 0.0192(8) Uani 1 1 d . . .
C1 C 0.7279(7) 0.2938(6) 0.0300(3) 0.0225(10) Uani 1 1 d . . .
H1 H 0.7199 0.1775 0.0144 0.027 Uiso 1 1 calc R . .
C2 C 0.7513(6) 0.5697(6) 0.0182(3) 0.0209(9) Uani 1 1 d . . .
H2 H 0.7623 0.6816 -0.0067 0.025 Uiso 1 1 calc R . .
C3 C 0.7519(6) 0.0593(5) 0.4462(3) 0.0175(9) Uani 1 1 d . . .
H3 H 0.7717 0.1706 0.4675 0.021 Uiso 1 1 calc R . .
C4 C 0.7117(6) 0.7844(5) 0.4430(3) 0.0184(9) Uani 1 1 d . . .
H4 H 0.6973 0.6688 0.4617 0.022 Uiso 1 1 calc R . .
H5 H 0.7524 0.4187 -0.0944 0.022 Uiso 1 1 d R . .
H6 H 0.7545 -0.0905 0.5601 0.022 Uiso 1 1 d 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
N1 Ag1 N4 169.77(13) . . ?
N2 Ag2 N5 169.59(12) . . ?
O2 Re1 O3 107.32(16) . . ?
O2 Re1 O1 107.24(15) . . ?
O3 Re1 O1 111.02(16) . . ?
O2 Re1 O4 109.06(14) . . ?
O3 Re1 O4 110.86(16) . . ?
O1 Re1 O4 111.17(15) . . ?
O6 Re2 O7 108.67(15) . . ?
O6 Re2 O5 111.15(15) . . ?
O7 Re2 O5 107.95(15) . . ?
O6 Re2 O8 111.63(15) . . ?
O7 Re2 O8 107.82(15) . . ?
O5 Re2 O8 109.49(15) . . ?
C1 N1 N2 107.0(3) . . ?
C1 N1 Ag1 128.3(3) . . ?
N2 N1 Ag1 124.6(3) . . ?
C2 N2 N1 106.4(4) . . ?
C2 N2 Ag2 127.3(3) . . ?
N1 N2 Ag2 125.9(3) . . ?
C1 N3 C2 105.2(4) . . ?
C3 N4 N5 107.0(3) . 1_545 ?
C3 N4 Ag1 125.5(3) . . ?
N5 N4 Ag1 127.4(3) 1_545 . ?
C4 N5 N4 107.0(3) . 1_565 ?
C4 N5 Ag2 130.0(3) . . ?
N4 N5 Ag2 122.2(3) 1_565 . ?
C3 N6 C4 105.9(4) . 1_545 ?
N1 C1 N3 110.9(4) . . ?
N2 C2 N3 110.5(4) . . ?
N4 C3 N6 110.3(4) . . ?
N5 C4 N6 109.8(4) . 1_565 ?
N1 C1 H1 124.6 . . ?
N3 C1 H1 124.6 . . ?
N2 C2 H2 124.8 . . ?
N3 C2 H2 124.8 . . ?
N4 C3 H3 124.9 . . ?
N6 C3 H3 124.9 . . ?
N5 C4 H4 125.1 . . ?
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 N1 2.146(4) . ?
Ag1 N4 2.155(4) . ?
Ag2 N2 2.146(4) . ?
Ag2 N5 2.140(4) . ?
Re1 O2 1.712(3) . ?
Re1 O3 1.723(3) . ?
Re1 O1 1.720(3) . ?
Re1 O4 1.737(3) . ?
Re2 O6 1.720(3) . ?
Re2 O7 1.719(3) . ?
Re2 O5 1.730(3) . ?
Re2 O8 1.738(3) . ?
N1 C1 1.287(6) . ?
N1 N2 1.395(4) . ?
N2 C2 1.306(6) . ?
N3 C1 1.350(6) . ?
N3 C2 1.345(6) . ?
N4 C3 1.304(6) . ?
N4 N5 1.379(4) 1_545 ?
N5 C4 1.313(5) . ?
N5 N4 1.379(4) 1_565 ?
N6 C3 1.340(5) . ?
N6 C4 1.344(6) 1_545 ?
C4 N6 1.344(6) 1_565 ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
