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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/91/4309136.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_4309136
loop_
_publ_author_name
'Ai-Ju Zhou'
'Shao-Liang Zheng'
'Yue Fang'
'Ming-Liang Tong'
_publ_contact_author
;
      Professor Ming-Liang Tong
      School of Chemistry and Chemical Engineering
      Sun Yat-Sen University
      Guangzhou, 510275
      P. R. China
;
_publ_contact_author_email       cestml@zsu.edu.cn
_publ_contact_author_fax         86-20-84112245
_publ_contact_author_phone       86-20-84113986
_publ_section_title
;
Molecular Tectonics: Self-Complementary Supramolecular Se...N Synthons
Directing Assembly of 1D Silver Chains into 3D Porous Molecular
Architectures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4457
_journal_page_last               4459
_journal_paper_doi               10.1021/ic050472k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C15 H10 Ag N6 O3 Se2.5'
_chemical_formula_weight         627.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 95.502(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0377(14)
_cell_length_b                   13.5111(11)
_cell_length_c                   7.4379(6)
_cell_measurement_temperature    123(2)
_cell_volume                     1804.3(2)
_computing_cell_refinement
'SAINT-PLUS for Windows NT, Ver. 6.0, Bruker AXS Inc., 1997.'
_computing_data_collection
'SMART for Windows NT, Bruker AXS Inc., 1998.'
_computing_data_reduction
'SAINT-PLUS for Windows NT, Ver. 6.0, Bruker AXS Inc., 1997.'
_computing_molecular_graphics
'XP-Interactive Molecular Graphics, Ver. 6.10, Bruker AXS Inc., 2000.'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4452
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    6.192
_exptl_absorpt_correction_T_max  0.538
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1542
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0251
_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)+(0.0405P)²+1.2821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                1340
_reflns_number_total             1542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050472ksi20050331_111723_2.cif
_cod_data_source_block           complex_1
_cod_original_formula_sum        'C15 H10 Ag N6 O3 Se2.50'
_cod_database_code               4309136
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -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 0.5000 1.10317(4) 0.2500 0.02641(17) Uani 1 2 d S . .
Se1 Se 0.34388(3) 1.20334(4) 0.43823(7) 0.03569(18) Uani 1 1 d . . .
N1 N 0.3817(2) 1.1474(3) 0.2466(5) 0.0299(9) Uani 1 1 d U . .
N2 N 0.2509(2) 1.1990(3) 0.3334(6) 0.0322(9) Uani 1 1 d U A .
C1 C 0.3254(3) 1.1303(3) 0.1219(7) 0.0263(10) Uani 1 1 d U . .
C2 C 0.3323(3) 1.0868(3) -0.0494(6) 0.0286(11) Uani 1 1 d U . .
H2 H 0.3795 1.0678 -0.0845 0.034 Uiso 1 1 calc R . .
C3 C 0.2690(3) 1.0731(3) -0.1617(7) 0.0323(11) Uani 1 1 d U . .
H3 H 0.2729 1.0459 -0.2782 0.039 Uiso 1 1 calc R A .
C4 C 0.1969(3) 1.0982(3) -0.1107(7) 0.0357(12) Uani 1 1 d U . .
H4 H 0.1542 1.0850 -0.1922 0.043 Uiso 1 1 calc R . .
C5 C 0.1883(3) 1.1400(3) 0.0496(7) 0.0344(12) Uani 1 1 d U . .
H5 H 0.1400 1.1569 0.0810 0.041 Uiso 1 1 calc R A .
C6 C 0.2527(2) 1.1588(3) 0.1724(7) 0.0277(10) Uani 1 1 d U A .
N3 N 0.5001(9) 0.8680(6) 0.1888(17) 0.025(4) Uani 0.50 1 d PDU A -1
O1 O 0.4802(4) 0.9409(5) 0.0925(9) 0.0305(16) Uani 0.50 1 d PDU A -1
O2 O 0.5181(8) 0.8802(8) 0.354(2) 0.043(3) Uani 0.50 1 d PDU A -1
O3 O 0.5012(4) 0.7846(5) 0.1181(10) 0.0448(19) Uani 0.50 1 d PDU A -1
Se2 Se 0.50417(19) 0.6163(2) -0.3485(4) 0.0359(6) Uani 0.25 1 d P B -2
N4 N 0.4989(12) 0.6512(14) -0.104(3) 0.028(3) Uani 0.25 1 d PU B -2
N5 N 0.5044(11) 0.4843(12) -0.3000(19) 0.028(3) Uani 0.25 1 d PU B -2
C7 C 0.4984(9) 0.5633(7) -0.0266(16) 0.030(2) Uani 0.25 1 d PGU B -2
C8 C 0.4943(9) 0.5593(8) 0.1590(16) 0.030(2) Uani 0.25 1 d PGU B -2
H8 H 0.4914 0.6187 0.2262 0.036 Uiso 0.25 1 calc PR B -2
C9 C 0.4944(13) 0.4683(10) 0.2461(15) 0.030(2) Uani 0.25 1 d PGU B -2
H9 H 0.4916 0.4655 0.3729 0.036 Uiso 0.25 1 calc PR B -2
C10 C 0.4986(13) 0.3813(8) 0.148(2) 0.030(2) Uani 0.25 1 d PGU B -2
H10 H 0.4987 0.3191 0.2073 0.036 Uiso 0.25 1 calc PR B -2
C11 C 0.5027(8) 0.3854(7) -0.038(2) 0.030(2) Uani 0.25 1 d PGU B -2
H11 H 0.5056 0.3259 -0.1050 0.036 Uiso 0.25 1 calc PR B -2
C12 C 0.5026(8) 0.4764(9) -0.1249(15) 0.030(2) Uani 0.25 1 d PGU B -2
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'
Se Se -0.0929 2.2259 '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 148.7(2) 6_656 . ?
N1 Ag1 O1 109.70(19) 6_656 . ?
N1 Ag1 O1 97.91(18) . . ?
N1 Ag1 O1 97.91(18) 6_656 6_656 ?
N1 Ag1 O1 109.70(19) . 6_656 ?
O1 Ag1 O1 57.1(3) . 6_656 ?
N2 Se1 N1 92.98(18) . . ?
C1 N1 Se1 107.6(3) . . ?
C1 N1 Ag1 129.3(3) . . ?
Se1 N1 Ag1 122.76(19) . . ?
C6 N2 Se1 107.9(3) . . ?
N1 C1 C2 124.8(4) . . ?
N1 C1 C6 115.1(4) . . ?
C2 C1 C6 120.1(4) . . ?
C3 C2 C1 117.8(4) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 122.4(5) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 121.5(5) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N2 C6 C5 124.3(4) . . ?
N2 C6 C1 116.5(4) . . ?
C5 C6 C1 119.2(4) . . ?
O3 N3 O1 119.1(10) . . ?
O3 N3 O2 121.4(10) . . ?
O1 N3 O2 119.5(10) . . ?
N3 O1 Ag1 113.8(6) . . ?
N5 Se2 N4 93.1(7) . . ?
C7 N4 Se2 101.4(12) . . ?
C12 N5 Se2 106.1(12) . . ?
N4 C7 C8 118.2(12) . . ?
N4 C7 C12 121.8(12) . . ?
C8 C7 C12 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
N5 C12 C11 122.4(11) . . ?
N5 C12 C7 117.5(11) . . ?
C11 C12 C7 120.0 . . ?
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
Ag1 N1 2.214(4) 6_656 ?
Ag1 N1 2.214(4) . ?
Ag1 O1 2.495(7) . ?
Ag1 O1 2.495(7) 6_656 ?
Se1 N2 1.782(4) . ?
Se1 N1 1.804(4) . ?
N1 C1 1.328(6) . ?
N2 C6 1.319(6) . ?
C1 C2 1.420(7) . ?
C1 C6 1.450(6) . ?
C2 C3 1.361(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.430(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.342(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.430(6) . ?
C5 H5 0.9500 . ?
N3 O3 1.244(9) . ?
N3 O1 1.250(9) . ?
N3 O2 1.250(8) . ?
Se2 N5 1.819(17) . ?
Se2 N4 1.889(19) . ?
N4 C7 1.32(2) . ?
N5 C12 1.31(2) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
