#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:57:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179137 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/99/4309940.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_4309940
loop_
_publ_author_name
'Chun-Long Chen'
'Hai-Yan Tan'
'Jun-Hua Yao'
'Yi-Qian Wan'
'Cheng-Yong Su'
_publ_section_title
;
Disilver(I) Rectangular-Shaped Metallacycles: X-ray Crystal Structure and
Dynamic Behavior in Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8510
_journal_page_last               8520
_journal_paper_doi               10.1021/ic050673o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C28 H28 Ag2 Cl2 N8 O8'
_chemical_formula_weight         891.22
_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                99.007(3)
_cell_angle_beta                 92.494(4)
_cell_angle_gamma                110.729(4)
_cell_formula_units_Z            1
_cell_length_a                   8.184(2)
_cell_length_b                   8.478(2)
_cell_length_c                   12.504(3)
_cell_measurement_temperature    298(2)
_cell_volume                     796.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4667
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  0.9175
_exptl_absorpt_correction_T_min  0.6685
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0043(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0490P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                2097
_reflns_number_total             3183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050673osi20050430_075320_1.cif
_cod_data_source_block           1
_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        796.8(4)
_cod_database_code               4309940
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
Ag Ag 0.61701(5) 0.90839(6) 0.56269(3) 0.0551(2) Uani 1 1 d . . .
Cl Cl 0.6710(2) 1.33254(18) 0.74442(13) 0.0651(4) Uani 1 1 d . . .
O1 O 0.5522(12) 1.3069(10) 0.8179(7) 0.243(5) Uani 1 1 d . . .
O2 O 0.7525(13) 1.2205(12) 0.7385(7) 0.207(4) Uani 1 1 d . . .
O3 O 0.5846(11) 1.2857(14) 0.6426(6) 0.239(5) Uani 1 1 d . . .
O4 O 0.7771(11) 1.4923(8) 0.7586(6) 0.196(4) Uani 1 1 d . . .
N1 N 0.4452(5) 0.7771(5) 0.6676(3) 0.0470(10) Uani 1 1 d . . .
N2 N 0.2669(5) 0.7383(5) 0.7953(3) 0.0426(10) Uani 1 1 d . . .
N3 N 0.1897(5) 0.9578(6) 0.5312(3) 0.0492(11) Uani 1 1 d . . .
N4 N 0.0272(5) 0.8996(5) 0.6649(3) 0.0457(10) Uani 1 1 d . . .
C1 C 0.3590(9) 0.6052(8) 0.6621(5) 0.0672(16) Uani 1 1 d . . .
H1A H 0.3744 0.5190 0.6125 0.081 Uiso 1 1 calc R . .
C2 C 0.2471(8) 0.5797(7) 0.7404(5) 0.0668(16) Uani 1 1 d . . .
H2A H 0.1720 0.4749 0.7537 0.080 Uiso 1 1 calc R . .
C3 C 0.3877(6) 0.8522(6) 0.7495(4) 0.0413(11) Uani 1 1 d . . .
H3A H 0.4265 0.9704 0.7728 0.050 Uiso 1 1 calc R . .
C4 C 0.1728(7) 0.7723(7) 0.8894(4) 0.0552(14) Uani 1 1 d . . .
H4A H 0.2187 0.7404 0.9521 0.066 Uiso 1 1 calc R . .
H4B H 0.0493 0.7005 0.8731 0.066 Uiso 1 1 calc R . .
C5 C 0.1894(6) 0.9556(6) 0.9177(4) 0.0415(11) Uani 1 1 d . . .
C6 C 0.3074(7) 1.0617(8) 1.0054(4) 0.0549(14) Uani 1 1 d . . .
H6A H 0.3729 1.0158 1.0447 0.066 Uiso 1 1 calc R . .
C7 C 0.3311(7) 1.2305(8) 1.0360(4) 0.0630(16) Uani 1 1 d . . .
H7A H 0.4135 1.2983 1.0941 0.076 Uiso 1 1 calc R . .
C8 C 0.2348(8) 1.2993(8) 0.9821(5) 0.0639(16) Uani 1 1 d . . .
H8A H 0.2505 1.4144 1.0024 0.077 Uiso 1 1 calc R . .
C9 C 0.1112(8) 1.1956(7) 0.8952(4) 0.0566(15) Uani 1 1 d . . .
H9A H 0.0437 1.2427 0.8587 0.068 Uiso 1 1 calc R . .
C10 C 0.0870(6) 1.0251(6) 0.8622(4) 0.0423(12) Uani 1 1 d . . .
C11 C -0.0478(7) 0.9212(7) 0.7687(4) 0.0530(13) Uani 1 1 d . . .
H11A H -0.1108 0.8089 0.7854 0.064 Uiso 1 1 calc R . .
H11B H -0.1319 0.9764 0.7603 0.064 Uiso 1 1 calc R . .
C12 C 0.1523(6) 1.0209(7) 0.6266(4) 0.0448(12) Uani 1 1 d . . .
H12A H 0.2058 1.1343 0.6622 0.054 Uiso 1 1 calc R . .
C13 C -0.0190(8) 0.7517(7) 0.5889(4) 0.0580(14) Uani 1 1 d . . .
H13A H -0.1033 0.6455 0.5926 0.070 Uiso 1 1 calc R . .
C14 C 0.0820(8) 0.7913(8) 0.5078(4) 0.0601(15) Uani 1 1 d . . .
H14A H 0.0783 0.7151 0.4447 0.072 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'
Cl Cl 0.1484 0.1585 '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 Ag N3 174.26(15) . 2_676 ?
N1 Ag Ag 103.59(11) . 2_676 ?
N3 Ag Ag 81.49(11) 2_676 2_676 ?
O4 Cl O2 114.0(7) . . ?
O4 Cl O1 111.9(5) . . ?
O2 Cl O1 112.1(6) . . ?
O4 Cl O3 109.2(7) . . ?
O2 Cl O3 99.6(6) . . ?
O1 Cl O3 109.0(6) . . ?
C3 N1 C1 105.5(4) . . ?
C3 N1 Ag 124.4(3) . . ?
C1 N1 Ag 129.8(4) . . ?
C3 N2 C2 107.0(4) . . ?
C3 N2 C4 128.0(4) . . ?
C2 N2 C4 125.0(4) . . ?
C12 N3 C14 106.0(4) . . ?
C12 N3 Ag 126.5(4) . 2_676 ?
C14 N3 Ag 127.5(3) . 2_676 ?
C12 N4 C13 107.0(4) . . ?
C12 N4 C11 126.5(4) . . ?
C13 N4 C11 126.5(4) . . ?
C2 C1 N1 109.4(5) . . ?
C2 C1 H1A 125.3 . . ?
N1 C1 H1A 125.3 . . ?
C1 C2 N2 106.3(5) . . ?
C1 C2 H2A 126.8 . . ?
N2 C2 H2A 126.8 . . ?
N1 C3 N2 111.8(4) . . ?
N1 C3 H3A 124.1 . . ?
N2 C3 H3A 124.1 . . ?
N2 C4 C5 113.2(4) . . ?
N2 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
N2 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 C10 117.9(5) . . ?
C6 C5 C4 118.9(5) . . ?
C10 C5 C4 123.1(5) . . ?
C7 C6 C5 122.5(5) . . ?
C7 C6 H6A 118.8 . . ?
C5 C6 H6A 118.8 . . ?
C8 C7 C6 120.0(5) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C7 C8 C9 119.2(6) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C10 C9 C8 121.6(5) . . ?
C10 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C9 C10 C5 118.7(5) . . ?
C9 C10 C11 118.9(5) . . ?
C5 C10 C11 122.4(5) . . ?
N4 C11 C10 113.5(4) . . ?
N4 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
N4 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N3 C12 N4 110.8(5) . . ?
N3 C12 H12A 124.6 . . ?
N4 C12 H12A 124.6 . . ?
C14 C13 N4 106.1(5) . . ?
C14 C13 H13A 127.0 . . ?
N4 C13 H13A 127.0 . . ?
C13 C14 N3 110.1(5) . . ?
C13 C14 H14A 125.0 . . ?
N3 C14 H14A 125.0 . . ?
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
Ag N1 2.109(4) . ?
Ag N3 2.116(4) 2_676 ?
Ag Ag 3.3386(9) 2_676 ?
Cl O4 1.304(5) . ?
Cl O2 1.336(6) . ?
Cl O1 1.352(6) . ?
Cl O3 1.358(7) . ?
N1 C3 1.314(6) . ?
N1 C1 1.364(7) . ?
N2 C3 1.336(6) . ?
N2 C2 1.361(6) . ?
N2 C4 1.480(6) . ?
N3 C12 1.322(6) . ?
N3 C14 1.350(7) . ?
N3 Ag 2.116(4) 2_676 ?
N4 C12 1.337(6) . ?
N4 C13 1.370(6) . ?
N4 C11 1.473(6) . ?
C1 C2 1.359(8) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.495(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.388(7) . ?
C5 C10 1.400(6) . ?
C6 C7 1.364(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.348(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.397(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.379(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.496(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9300 . ?
C13 C14 1.345(7) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
