#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:57:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179137 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/99/4309941.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_4309941
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 B2 F8 N8'
_chemical_formula_weight         865.94
_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                100.271(6)
_cell_angle_beta                 91.555(6)
_cell_angle_gamma                110.988(5)
_cell_formula_units_Z            1
_cell_length_a                   7.999(4)
_cell_length_b                   8.397(4)
_cell_length_c                   12.717(6)
_cell_measurement_temperature    298(2)
_cell_volume                     780.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4589
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  0.9241
_exptl_absorpt_correction_T_min  0.6898
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0745P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                2560
_reflns_number_total             3121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050673osi20050430_075320_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        780.8(6)
_cod_database_code               4309941
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 0.62176(4) 0.90928(4) 0.56083(2) 0.05030(16) Uani 1 1 d . . .
F1 F 0.5251(9) 1.3103(11) 0.7856(8) 0.107(3) Uani 0.50 1 d P A 1
F1' F 0.6346(19) 1.2900(11) 0.8440(7) 0.152(5) Uani 0.50 1 d P A 2
F2 F 0.7738(7) 1.4982(5) 0.7617(4) 0.149(2) Uani 1 1 d . A .
F3 F 0.7721(9) 1.2313(8) 0.7279(4) 0.172(2) Uani 1 1 d . A .
F4 F 0.5864(8) 1.2836(11) 0.6487(6) 0.243(4) Uani 1 1 d . A .
N1 N 0.4526(4) 0.7796(4) 0.6669(3) 0.0454(7) Uani 1 1 d . . .
N2 N 0.2699(4) 0.7423(4) 0.7939(2) 0.0412(6) Uani 1 1 d . . .
N3 N 0.1890(4) 0.9581(4) 0.5352(2) 0.0457(7) Uani 1 1 d . . .
N4 N 0.0249(4) 0.9023(4) 0.6687(2) 0.0424(7) Uani 1 1 d . . .
C1 C 0.3636(7) 0.6057(6) 0.6619(4) 0.0681(13) Uani 1 1 d . . .
H1A H 0.3787 0.5171 0.6124 0.082 Uiso 1 1 calc R . .
C2 C 0.2513(7) 0.5818(5) 0.7388(4) 0.0646(12) Uani 1 1 d . . .
H2A H 0.1751 0.4756 0.7520 0.078 Uiso 1 1 calc R . .
C3 C 0.3930(4) 0.8576(5) 0.7485(3) 0.0402(7) Uani 1 1 d . . .
H3A H 0.4318 0.9777 0.7715 0.048 Uiso 1 1 calc R . .
C4 C 0.1734(5) 0.7771(5) 0.8865(3) 0.0498(9) Uani 1 1 d . . .
H4A H 0.2195 0.7453 0.9476 0.060 Uiso 1 1 calc R . .
H4B H 0.0470 0.7039 0.8702 0.060 Uiso 1 1 calc R . .
C5 C 0.1901(4) 0.9633(5) 0.9167(3) 0.0407(7) Uani 1 1 d . . .
C6 C 0.3105(5) 1.0711(6) 1.0031(3) 0.0537(10) Uani 1 1 d . . .
H6A H 0.3781 1.0258 1.0408 0.064 Uiso 1 1 calc R . .
C7 C 0.3328(6) 1.2435(6) 1.0347(4) 0.0651(12) Uani 1 1 d . . .
H7A H 0.4157 1.3136 1.0924 0.078 Uiso 1 1 calc R . .
C8 C 0.2334(6) 1.3112(6) 0.9813(4) 0.0651(12) Uani 1 1 d . . .
H8A H 0.2486 1.4280 1.0017 0.078 Uiso 1 1 calc R . .
C9 C 0.1098(6) 1.2053(6) 0.8966(3) 0.0557(10) Uani 1 1 d . . .
H9A H 0.0403 1.2517 0.8614 0.067 Uiso 1 1 calc R . .
C10 C 0.0858(4) 1.0319(5) 0.8624(3) 0.0400(7) Uani 1 1 d . . .
C11 C -0.0517(5) 0.9253(6) 0.7716(3) 0.0499(9) Uani 1 1 d . . .
H11A H -0.1158 0.8117 0.7877 0.060 Uiso 1 1 calc R . .
H11B H -0.1381 0.9805 0.7645 0.060 Uiso 1 1 calc R . .
C12 C -0.0234(6) 0.7512(5) 0.5939(3) 0.0534(10) Uani 1 1 d . . .
H12A H -0.1099 0.6442 0.5985 0.064 Uiso 1 1 calc R . .
C13 C 0.0791(6) 0.7873(6) 0.5118(3) 0.0556(10) Uani 1 1 d . . .
H13A H 0.0750 0.7081 0.4496 0.067 Uiso 1 1 calc R . .
C14 C 0.1518(5) 1.0229(5) 0.6294(3) 0.0439(8) Uani 1 1 d . . .
H14A H 0.2071 1.1386 0.6644 0.053 Uiso 1 1 calc R . .
B B 0.6797(7) 1.3341(6) 0.7454(5) 0.0661(14) 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
N3 Ag N1 174.71(11) 2_676 . ?
N3 Ag Ag 79.98(9) 2_676 2_676 ?
N1 Ag Ag 104.64(9) . 2_676 ?
C3 N1 C1 105.1(3) . . ?
C3 N1 Ag 124.3(3) . . ?
C1 N1 Ag 130.1(3) . . ?
C3 N2 C2 106.7(3) . . ?
C3 N2 C4 128.0(3) . . ?
C2 N2 C4 125.3(3) . . ?
C14 N3 C13 106.1(3) . . ?
C14 N3 Ag 127.1(3) . 2_676 ?
C13 N3 Ag 126.7(3) . 2_676 ?
C14 N4 C12 106.6(3) . . ?
C14 N4 C11 127.4(3) . . ?
C12 N4 C11 125.9(3) . . ?
C2 C1 N1 109.8(4) . . ?
C2 C1 H1A 125.1 . . ?
N1 C1 H1A 125.1 . . ?
C1 C2 N2 106.9(4) . . ?
C1 C2 H2A 126.5 . . ?
N2 C2 H2A 126.5 . . ?
N1 C3 N2 111.5(3) . . ?
N1 C3 H3A 124.2 . . ?
N2 C3 H3A 124.2 . . ?
N2 C4 C5 113.6(3) . . ?
N2 C4 H4A 108.8 . . ?
C5 C4 H4A 108.8 . . ?
N2 C4 H4B 108.8 . . ?
C5 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 C10 118.6(3) . . ?
C6 C5 C4 118.9(4) . . ?
C10 C5 C4 122.6(3) . . ?
C7 C6 C5 121.7(4) . . ?
C7 C6 H6A 119.1 . . ?
C5 C6 H6A 119.1 . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C7 C8 C9 119.4(4) . . ?
C7 C8 H8A 120.3 . . ?
C9 C8 H8A 120.3 . . ?
C8 C9 C10 122.0(4) . . ?
C8 C9 H9A 119.0 . . ?
C10 C9 H9A 119.0 . . ?
C9 C10 C5 118.4(4) . . ?
C9 C10 C11 118.9(4) . . ?
C5 C10 C11 122.6(3) . . ?
N4 C11 C10 113.3(3) . . ?
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 . . ?
C13 C12 N4 106.7(3) . . ?
C13 C12 H12A 126.6 . . ?
N4 C12 H12A 126.6 . . ?
C12 C13 N3 108.9(3) . . ?
C12 C13 H13A 125.5 . . ?
N3 C13 H13A 125.6 . . ?
N3 C14 N4 111.6(3) . . ?
N3 C14 H14A 124.2 . . ?
N4 C14 H14A 124.2 . . ?
F2 B F1 109.2(6) . . ?
F2 B F3 115.3(6) . . ?
F1 B F3 130.9(7) . . ?
F2 B F4 109.4(7) . . ?
F1 B F4 86.6(6) . . ?
F3 B F4 97.0(5) . . ?
F2 B F1' 108.3(6) . . ?
F1 B F1' 53.1(6) . . ?
F3 B F1' 92.8(7) . . ?
F4 B F1' 132.0(8) . . ?
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 N3 2.098(3) 2_676 ?
Ag N1 2.099(3) . ?
Ag Ag 3.3635(11) 2_676 ?
F1 B 1.313(8) . ?
F1' B 1.391(9) . ?
F2 B 1.287(6) . ?
F3 B 1.318(7) . ?
F4 B 1.336(8) . ?
N1 C3 1.319(5) . ?
N1 C1 1.365(6) . ?
N2 C3 1.337(4) . ?
N2 C2 1.357(5) . ?
N2 C4 1.469(5) . ?
N3 C14 1.312(5) . ?
N3 C13 1.360(6) . ?
N3 Ag 2.098(3) 2_676 ?
N4 C14 1.333(5) . ?
N4 C12 1.365(5) . ?
N4 C11 1.470(5) . ?
C1 C2 1.339(7) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.497(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.385(5) . ?
C5 C10 1.400(5) . ?
C6 C7 1.376(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.360(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.378(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.384(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.484(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.355(6) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
