#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:23:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179576 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/41/4504116.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_4504116
loop_
_publ_author_name
'Zhou, Xiao-Ping'
'Zhang, Xuanjun'
'Lin, Shi-Hong'
'Li, Dan'
_publ_section_title
;
 Anion−π-Interaction-Directed Self-Assembly of Ag(I) Coordination
 Networks
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              485
_journal_paper_doi               10.1021/cg0608256
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C18 H12 Ag Cl N6 O4'
_chemical_formula_weight         519.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_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            16
_cell_length_a                   19.9271(7)
_cell_length_b                   19.9271(7)
_cell_length_c                   19.9271(7)
_cell_measurement_reflns_used    9622
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      2.5
_cell_volume                     7912.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and 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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0097
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35761
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.8139
_exptl_absorpt_correction_T_min  0.7547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1169
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0477
_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)+(0.0740P)²+21.3073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                1150
_reflns_number_total             1169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0608256si20070127_041015.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7912.8(3)
_cod_original_sg_symbol_H-M      'I -43 d'
_cod_database_code               4504116
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'z, x, y'
'y, z, x'
'-z, -x+1/2, y'
'-y+1/2, z, -x'
'z, -x, -y+1/2'
'-y, -z+1/2, x'
'-z+1/2, x, -y'
'y, -z, -x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+3/4, -x+1/4, z+1/4'
'-y+1/4, x+1/4, -z+3/4'
'y+1/4, -x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'z+1/4, y+1/4, x+1/4'
'-x+3/4, -z+1/4, y+1/4'
'z+1/4, -y+3/4, -x+1/4'
'-x+1/4, z+1/4, -y+3/4'
'-z+3/4, -y+1/4, x+1/4'
'x+1/4, -z+3/4, -y+1/4'
'-z+1/4, y+1/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-z+1/2, -x+1, y+1/2'
'-y+1, z+1/2, -x+1/2'
'z+1/2, -x+1/2, -y+1'
'-y+1/2, -z+1, x+1/2'
'-z+1, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1'
'y+3/4, x+3/4, z+3/4'
'-y+5/4, -x+3/4, z+3/4'
'-y+3/4, x+3/4, -z+5/4'
'y+3/4, -x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'z+3/4, y+3/4, x+3/4'
'-x+5/4, -z+3/4, y+3/4'
'z+3/4, -y+5/4, -x+3/4'
'-x+3/4, z+3/4, -y+5/4'
'-z+5/4, -y+3/4, x+3/4'
'x+3/4, -z+5/4, -y+3/4'
'-z+3/4, y+3/4, -x+5/4'
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 0.72102(6) 0.86686(7) 0.97022(7) 0.0632(4) Uani 0.33 1 d PU . .
Cl1 Cl 0.77457(5) 0.77457(5) 0.77457(5) 0.0385(4) Uani 1 3 d S . .
O1 O 0.73227(14) 0.73227(14) 0.73227(14) 0.0487(13) Uani 1 3 d S . .
O2 O 0.73478(18) 0.82630(18) 0.80559(17) 0.0554(8) Uani 1 1 d . . .
N1 N 0.82891(19) 0.87499(18) 0.92623(18) 0.0397(8) Uani 1 1 d . . .
N2 N 0.7208(2) 0.9611(2) 0.9182(2) 0.0540(11) Uani 0.50 1 d P A 1
C2' C 0.7208(2) 0.9611(2) 0.9182(2) 0.0540(11) Uani 0.50 1 d PD A 2
H2' H 0.7186 0.9222 0.9457 0.065 Uiso 0.50 1 calc PR A 2
C1 C 0.8289(2) 0.9218(2) 0.8785(2) 0.0392(9) Uani 1 1 d . . .
C2 C 0.7745(2) 0.9718(2) 0.87904(19) 0.0448(10) Uani 1 1 d D A .
C3 C 0.7781(2) 1.0266(2) 0.8397(2) 0.0691(15) Uani 0.50 1 d PD A 1
H3 H 0.8160 1.0339 0.8118 0.083 Uiso 0.50 1 calc PR A 1
N3' N 0.7781(2) 1.0266(2) 0.8397(2) 0.0691(15) Uani 0.50 1 d P A 2
C4 C 0.7265(3) 1.0713(3) 0.8406(4) 0.095(3) Uani 1 1 d D . .
H4 H 0.7288 1.1102 0.8132 0.115 Uiso 1 1 calc R A 1
C5 C 0.6722(3) 1.0612(3) 0.8799(3) 0.0791(19) Uani 1 1 d D A .
H5 H 0.6364 1.0927 0.8803 0.095 Uiso 1 1 calc R . .
C6 C 0.6697(3) 1.0058(2) 0.9185(3) 0.0644(14) Uani 1 1 d D . .
H6 H 0.6317 0.9980 0.9462 0.077 Uiso 1 1 calc R A 1
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
Ag1 Ag1 N2 110.36(12) 4_657 .
Ag1 Ag1 N3' 111.86(16) 4_657 11_657
N2 Ag1 N3' 137.3(2) . 11_657
Ag1 Ag1 C3 111.86(16) 4_657 11_657
N2 Ag1 C3 137.3(2) . 11_657
N3' Ag1 C3 0.0(3) 11_657 11_657
Ag1 Ag1 N1 70.01(14) 4_657 4_657
N2 Ag1 N1 111.80(15) . 4_657
N3' Ag1 N1 77.68(16) 11_657 4_657
C3 Ag1 N1 77.68(16) 11_657 4_657
Ag1 Ag1 N1 68.02(12) 4_657 .
N2 Ag1 N1 76.07(16) . .
N3' Ag1 N1 126.17(16) 11_657 .
C3 Ag1 N1 126.17(16) 11_657 .
N1 Ag1 N1 137.20(10) 4_657 .
O2 Cl1 O2 108.86(16) 6 5
O2 Cl1 O2 108.86(16) 6 .
O2 Cl1 O2 108.86(16) 5 .
O2 Cl1 O1 110.07(16) 6 .
O2 Cl1 O1 110.07(16) 5 .
O2 Cl1 O1 110.07(16) . .
C1 N1 C1 115.4(4) . 5
C1 N1 Ag1 133.7(3) . 4_657
C1 N1 Ag1 109.1(3) 5 4_657
C1 N1 Ag1 108.5(3) . .
C1 N1 Ag1 130.7(3) 5 .
Ag1 N1 Ag1 41.97(9) 4_657 .
C2 N2 C6 119.8(4) . .
C2 N2 Ag1 114.7(3) . .
C6 N2 Ag1 125.2(3) . .
N1 C1 N1 124.6(4) . 6
N1 C1 C2 118.0(4) . .
N1 C1 C2 117.5(4) 6 .
N2 C2 C3 120.7(4) . .
N2 C2 C1 118.9(4) . .
C3 C2 C1 120.4(4) . .
C2 C3 C4 118.9(5) . .
C2 C3 Ag1 113.4(3) . 12_576
C4 C3 Ag1 127.7(4) . 12_576
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
Ag1 C3 H3 7.4 12_576 .
C5 C4 C3 121.0(5) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C6 C5 C4 118.9(5) . .
C6 C5 H5 120.6 . .
C4 C5 H5 120.6 . .
C5 C6 N2 120.7(5) . .
C5 C6 H6 119.7 . .
N2 C6 H6 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 Ag1 1.656(3) 4_657
Ag1 N2 2.144(5) .
Ag1 N3' 2.144(5) 11_657
Ag1 C3 2.144(5) 11_657
Ag1 N1 2.297(4) 4_657
Ag1 N1 2.327(4) .
Cl1 O2 1.440(3) 6
Cl1 O2 1.440(3) 5
Cl1 O2 1.440(3) .
Cl1 O1 1.460(5) .
N1 C1 1.332(6) .
N1 C1 1.352(6) 5
N1 Ag1 2.297(4) 4_657
N2 C2 1.343(5) .
N2 C6 1.353(5) .
C1 N1 1.352(6) 6
C1 C2 1.472(6) .
C2 C3 1.346(5) .
C3 C4 1.360(6) .
C3 Ag1 2.144(5) 12_576
C3 H3 0.9500 .
C4 C5 1.350(6) .
C4 H4 0.9500 .
C5 C6 1.347(6) .
C5 H5 0.9500 .
C6 H6 0.9500 .
