#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:43:06 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179152 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/13/4311385.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_4311385
loop_
_publ_author_name
'Chih-Chieh Wang'
'Cheng-Han Yang'
'Shih-Min Tseng'
'Sue-Yi Lin'
'Ti-Yu Wu'
'Ming-Ren Fuh'
'Gene-Hsiang Lee'
'Ken-Tsung Wong'
'Ruei-Tang Chen'
'Yi-Ming Cheng'
'Pi-Tai Chou'
_publ_section_title
;
 Structural Characterization and Luminescence Behavior of a Silver(I) 1D
 Polymeric Chain Constructed via a Bridge with Unusual
 4,5-Diazospirobifluorene and Perchlorate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4781
_journal_page_last               4783
_journal_paper_doi               10.1021/ic0351794
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C48 H31 Ag2 Cl2 N5 O8'
_chemical_formula_weight         1092.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.7025(2)
_cell_length_b                   16.2288(2)
_cell_length_c                   35.6620(5)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.19
_cell_volume                     8509.1(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω 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  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            29177
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.229
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.295
_refine_ls_extinction_coef       0.00156(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4896
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1007P)²+63.5248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2118
_reflns_number_gt                3521
_reflns_number_total             4896
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0351794si20031013_024214.cif
_cod_data_source_block           ic9056
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4311385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
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 -0.35758(4) 0.5000 0.2500 0.0311(2) Uani 1 2 d S . .
Ag2 Ag -0.54641(4) 0.5000 0.2500 0.0315(2) Uani 1 2 d S . .
Cl1 Cl -0.18937(16) 0.38128(13) 0.19776(7) 0.0700(7) Uani 1 1 d D . .
O1 O -0.2024(6) 0.4358(6) 0.2323(2) 0.048(2) Uiso 0.50 1 d PD . 1
O2 O -0.2862(5) 0.3653(7) 0.1982(3) 0.064(3) Uiso 0.50 1 d PD . 1
O3 O -0.1446(18) 0.3098(12) 0.2093(8) 0.070(10) Uiso 0.50 1 d PD . 1
O4 O -0.1659(18) 0.4331(15) 0.1679(6) 0.060(11) Uiso 0.50 1 d PD . 1
O1' O -0.0939(5) 0.3790(6) 0.2066(3) 0.046(2) Uiso 0.50 1 d PD . 2
O2' O -0.1999(6) 0.3056(5) 0.1760(3) 0.046(2) Uiso 0.50 1 d PD . 2
O3' O -0.2452(8) 0.3793(8) 0.2285(3) 0.069(3) Uiso 0.50 1 d PD . 2
O4' O -0.2007(8) 0.4447(6) 0.1711(3) 0.045(3) Uiso 0.50 1 d PD . 2
N1 N -0.3825(3) 0.5455(3) 0.19127(13) 0.0289(10) Uani 1 1 d . . .
N2 N -0.5264(3) 0.4092(3) 0.20438(13) 0.0285(10) Uani 1 1 d . . .
C1 C -0.4591(4) 0.4380(3) 0.10585(16) 0.0262(11) Uani 1 1 d . . .
C2 C -0.3253(4) 0.6034(3) 0.17769(18) 0.0348(13) Uani 1 1 d . . .
H2A H -0.2944 0.6375 0.1952 0.042 Uiso 1 1 calc R . .
C3 C -0.3089(4) 0.6160(4) 0.14036(18) 0.0356(14) Uani 1 1 d . . .
H3A H -0.2689 0.6587 0.1326 0.043 Uiso 1 1 calc R . .
C4 C -0.3511(4) 0.5663(4) 0.11389(17) 0.0346(13) Uani 1 1 d . . .
H4A H -0.3396 0.5729 0.0878 0.042 Uiso 1 1 calc R . .
C5 C -0.4103(4) 0.5070(3) 0.12681(17) 0.0270(11) Uani 1 1 d . . .
C6 C -0.4251(4) 0.5000(3) 0.16524(16) 0.0248(11) Uani 1 1 d . . .
C7 C -0.4900(3) 0.4319(3) 0.17187(15) 0.0246(11) Uani 1 1 d . . .
C8 C -0.5088(3) 0.3951(3) 0.13776(15) 0.0246(11) Uani 1 1 d . . .
C9 C -0.5672(4) 0.3278(3) 0.13643(16) 0.0267(11) Uani 1 1 d . . .
H9A H -0.5823 0.3014 0.1135 0.032 Uiso 1 1 calc R . .
C10 C -0.6021(4) 0.3013(3) 0.17046(16) 0.0291(12) Uani 1 1 d . . .
H10A H -0.6405 0.2543 0.1712 0.035 Uiso 1 1 calc R . .
C11 C -0.5817(4) 0.3426(3) 0.20347(17) 0.0305(12) Uani 1 1 d . . .
H11A H -0.6074 0.3233 0.2263 0.037 Uiso 1 1 calc R . .
C12 C -0.5237(4) 0.4585(3) 0.07379(16) 0.0280(12) Uani 1 1 d . . .
C13 C -0.5947(4) 0.5141(3) 0.07336(19) 0.0340(13) Uani 1 1 d . . .
H13A H -0.6072 0.5480 0.0944 0.041 Uiso 1 1 calc R . .
C14 C -0.6479(4) 0.5189(4) 0.04081(19) 0.0379(14) Uani 1 1 d . . .
H14A H -0.6969 0.5570 0.0397 0.046 Uiso 1 1 calc R . .
C15 C -0.6299(4) 0.4685(4) 0.01004(17) 0.0358(14) Uani 1 1 d . . .
H15A H -0.6669 0.4727 -0.0117 0.043 Uiso 1 1 calc R . .
C16 C -0.5588(4) 0.4120(4) 0.01065(17) 0.0337(13) Uani 1 1 d . . .
H16A H -0.5470 0.3774 -0.0103 0.040 Uiso 1 1 calc R . .
C17 C -0.5054(4) 0.4077(3) 0.04282(16) 0.0298(12) Uani 1 1 d . . .
C18 C -0.4242(4) 0.3573(3) 0.05092(16) 0.0294(12) Uani 1 1 d . . .
C19 C -0.3770(5) 0.2994(4) 0.02968(17) 0.0389(14) Uani 1 1 d . . .
H19A H -0.3979 0.2841 0.0055 0.047 Uiso 1 1 calc R . .
C20 C -0.2994(4) 0.2650(4) 0.04458(19) 0.0422(16) Uani 1 1 d . . .
H20A H -0.2682 0.2236 0.0308 0.051 Uiso 1 1 calc R . .
C21 C -0.2657(4) 0.2893(4) 0.07911(18) 0.0366(14) Uani 1 1 d . . .
H21A H -0.2099 0.2670 0.0880 0.044 Uiso 1 1 calc R . .
C22 C -0.3124(4) 0.3459(3) 0.10085(17) 0.0313(12) Uani 1 1 d . . .
H22A H -0.2904 0.3619 0.1248 0.038 Uiso 1 1 calc R . .
C23 C -0.3920(4) 0.3782(3) 0.08658(15) 0.0263(11) Uani 1 1 d . . .
N3 N 0.0000 0.2500 0.0663(3) 0.078(3) Uani 1 2 d S . .
C24 C 0.0000 0.2500 0.0980(3) 0.054(3) Uani 1 2 d S . .
C25 C 0.0000 0.2500 0.1378(4) 0.083(4) Uani 1 2 d S . .
H25A H 0.0498 0.2550 0.1481 0.124 Uiso 0.50 1 d P . .
H25B H -0.0233 0.1971 0.1471 0.124 Uiso 0.50 1 d P . .
H25C H -0.0389 0.2947 0.1471 0.124 Uiso 0.50 1 d P . .
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'
Cl Cl 0.1484 0.1585 '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'
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 N1 161.3(2) . 8_455 ?
N1 Ag1 O1 92.8(2) . . ?
N1 Ag1 O1 103.8(2) 8_455 . ?
N1 Ag1 O1 103.8(2) . 8_455 ?
N1 Ag1 O1 92.8(2) 8_455 8_455 ?
O1 Ag1 O1 56.2(4) . 8_455 ?
N1 Ag1 Ag2 80.64(12) . . ?
N1 Ag1 Ag2 80.64(12) 8_455 . ?
O1 Ag1 Ag2 151.88(19) . . ?
O1 Ag1 Ag2 151.88(19) 8_455 . ?
N2 Ag2 N2 164.7(2) . 8_455 ?
N2 Ag2 O1' 95.8(2) . 15_465 ?
N2 Ag2 O1' 88.3(2) 8_455 15_465 ?
N2 Ag2 O1' 88.3(2) . 10_556 ?
N2 Ag2 O1' 95.8(2) 8_455 10_556 ?
O1' Ag2 O1' 148.8(3) 15_465 10_556 ?
N2 Ag2 O1 101.9(3) . 15_465 ?
N2 Ag2 O1 91.7(3) 8_455 15_465 ?
O1' Ag2 O1 46.7(2) 15_465 15_465 ?
O1' Ag2 O1 102.2(2) 10_556 15_465 ?
N2 Ag2 O1 91.7(3) . 10_556 ?
N2 Ag2 O1 101.9(3) 8_455 10_556 ?
O1' Ag2 O1 102.2(2) 15_465 10_556 ?
O1' Ag2 O1 46.7(2) 10_556 10_556 ?
O1 Ag2 O1 56.0(4) 15_465 10_556 ?
N2 Ag2 Ag1 82.36(12) . . ?
N2 Ag2 Ag1 82.36(12) 8_455 . ?
O1' Ag2 Ag1 105.62(17) 15_465 . ?
O1' Ag2 Ag1 105.62(17) 10_556 . ?
O1 Ag2 Ag1 152.00(18) 15_465 . ?
O1 Ag2 Ag1 152.00(18) 10_556 . ?
O3' Cl1 O3 91.5(13) . . ?
O3' Cl1 O4 140.4(13) . . ?
O3 Cl1 O4 127.4(17) . . ?
O3' Cl1 O4' 119.1(7) . . ?
O3 Cl1 O4' 149.3(13) . . ?
O4 Cl1 O4' 22.8(12) . . ?
O3' Cl1 O1' 114.0(7) . . ?
O3 Cl1 O1' 56.9(12) . . ?
O4 Cl1 O1' 86.7(12) . . ?
O4' Cl1 O1' 106.3(6) . . ?
O3' Cl1 O2 53.0(7) . . ?
O3 Cl1 O2 108.2(13) . . ?
O4 Cl1 O2 111.0(13) . . ?
O4' Cl1 O2 91.3(7) . . ?
O1' Cl1 O2 162.3(7) . . ?
O3' Cl1 O2' 110.0(7) . . ?
O3 Cl1 O2' 60.5(12) . . ?
O4 Cl1 O2' 97.3(13) . . ?
O4' Cl1 O2' 104.0(6) . . ?
O1' Cl1 O2' 101.5(5) . . ?
O2 Cl1 O2' 75.6(6) . . ?
O3' Cl1 O1 45.0(6) . . ?
O3 Cl1 O1 107.6(13) . . ?
O4 Cl1 O1 107.2(13) . . ?
O4' Cl1 O1 96.1(6) . . ?
O1' Cl1 O1 87.7(5) . . ?
O2 Cl1 O1 88.4(6) . . ?
O2' Cl1 O1 154.3(6) . . ?
Cl1 O1 Ag1 122.7(5) . . ?
Cl1 O1 Ag2 108.5(4) . 10_656 ?
Ag1 O1 Ag2 123.9(3) . 10_656 ?
Cl1 O1' Ag2 112.0(5) . 10_656 ?
C6 N1 C2 115.2(5) . . ?
C6 N1 Ag1 122.6(4) . . ?
C2 N1 Ag1 117.4(4) . . ?
C7 N2 C11 116.3(5) . . ?
C7 N2 Ag2 120.7(3) . . ?
C11 N2 Ag2 118.0(4) . . ?
C8 C1 C12 111.2(4) . . ?
C8 C1 C5 101.3(4) . . ?
C12 C1 C5 120.1(4) . . ?
C8 C1 C23 110.6(4) . . ?
C12 C1 C23 101.6(4) . . ?
C5 C1 C23 112.2(4) . . ?
N1 C2 C3 124.2(5) . . ?
C2 C3 C4 119.7(5) . . ?
C5 C4 C3 117.4(6) . . ?
C4 C5 C6 119.1(5) . . ?
C4 C5 C1 130.2(6) . . ?
C6 C5 C1 110.4(5) . . ?
N1 C6 C5 124.2(5) . . ?
N1 C6 C7 127.0(5) . . ?
C5 C6 C7 108.6(5) . . ?
N2 C7 C8 124.5(5) . . ?
N2 C7 C6 127.3(5) . . ?
C8 C7 C6 108.1(5) . . ?
C7 C8 C9 119.6(5) . . ?
C7 C8 C1 111.3(4) . . ?
C9 C8 C1 129.1(5) . . ?
C10 C9 C8 116.3(5) . . ?
C9 C10 C11 120.9(5) . . ?
N2 C11 C10 122.4(5) . . ?
C13 C12 C17 121.3(5) . . ?
C13 C12 C1 128.5(5) . . ?
C17 C12 C1 110.1(5) . . ?
C12 C13 C14 117.9(6) . . ?
C15 C14 C13 120.9(6) . . ?
C16 C15 C14 121.1(5) . . ?
C15 C16 C17 118.0(6) . . ?
C16 C17 C12 120.8(5) . . ?
C16 C17 C18 130.2(5) . . ?
C12 C17 C18 109.0(5) . . ?
C19 C18 C23 119.3(5) . . ?
C19 C18 C17 132.2(5) . . ?
C23 C18 C17 108.5(5) . . ?
C20 C19 C18 118.5(6) . . ?
C19 C20 C21 121.6(6) . . ?
C22 C21 C20 120.6(6) . . ?
C23 C22 C21 117.8(6) . . ?
C22 C23 C18 122.0(5) . . ?
C22 C23 C1 128.1(5) . . ?
C18 C23 C1 109.9(5) . . ?
N3 C24 C25 180.000(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 2.251(5) . ?
Ag1 N1 2.251(5) 8_455 ?
Ag1 O1 2.587(9) . ?
Ag1 O1 2.587(9) 8_455 ?
Ag1 Ag2 2.7764(8) . ?
Ag2 N2 2.215(5) . ?
Ag2 N2 2.215(5) 8_455 ?
Ag2 O1' 2.595(9) 15_465 ?
Ag2 O1' 2.595(9) 10_556 ?
Ag2 O1 2.597(9) 15_465 ?
Ag2 O1 2.597(9) 10_556 ?
Cl1 O3' 1.370(8) . ?
Cl1 O3 1.396(10) . ?
Cl1 O4 1.399(10) . ?
Cl1 O4' 1.412(7) . ?
Cl1 O1' 1.439(7) . ?
Cl1 O2 1.448(8) . ?
Cl1 O2' 1.462(7) . ?
Cl1 O1 1.528(7) . ?
O1 Ag2 2.597(9) 10_656 ?
O1' Ag2 2.595(9) 10_656 ?
N1 C6 1.342(7) . ?
N1 C2 1.350(7) . ?
N2 C7 1.329(7) . ?
N2 C11 1.353(7) . ?
C1 C8 1.522(7) . ?
C1 C12 1.522(8) . ?
C1 C5 1.526(7) . ?
C1 C23 1.546(7) . ?
C2 C3 1.368(9) . ?
C3 C4 1.389(8) . ?
C4 C5 1.376(8) . ?
C5 C6 1.392(8) . ?
C6 C7 1.479(7) . ?
C7 C8 1.384(7) . ?
C8 C9 1.389(7) . ?
C9 C10 1.386(8) . ?
C10 C11 1.387(8) . ?
C12 C13 1.380(8) . ?
C12 C17 1.404(8) . ?
C13 C14 1.402(9) . ?
C14 C15 1.394(9) . ?
C15 C16 1.390(9) . ?
C16 C17 1.392(8) . ?
C17 C18 1.476(8) . ?
C18 C19 1.392(8) . ?
C18 C23 1.399(8) . ?
C19 C20 1.377(9) . ?
C20 C21 1.385(9) . ?
C21 C22 1.384(9) . ?
C22 C23 1.379(8) . ?
N3 C24 1.131(14) . ?
C24 C25 1.421(17) . ?
