#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:13:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179619 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/83/4508348.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_4508348
loop_
_publ_author_name
'Tzeng, Biing-Chiau'
'Banik, Manas'
'Selvam, TamilSelvi'
'Lee, Gene-Hsiang'
_publ_section_title
;
 Self Assembly of Silver(I) Complexes Containing
 1,4-Bis[(3-pyridyl)ethynyl]benzene
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4245
_journal_paper_doi               10.1021/cg4012422
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C20 H14 Ag N3 O4'
_chemical_formula_weight         468.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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                 94.3420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2491(4)
_cell_length_b                   18.8288(16)
_cell_length_c                   17.7483(15)
_cell_measurement_temperature    100(2)
_cell_volume                     1749.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10123
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.9279
_exptl_absorpt_correction_T_min  0.9184
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0286
_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)+(0.0280P)²+3.9638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                2041
_reflns_number_total             2093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4012422_si_002.cif
_cod_data_source_block           4
_cod_database_code               4508348
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
Ag1 Ag 1.5000 0.965262(13) 0.7500 0.01816(9) Uani 1 2 d S
O1 O 0.7067(3) 0.83450(10) 0.75250(10) 0.0273(4) Uani 1 1 d .
O2 O 0.5000 0.73502(14) 0.7500 0.0425(8) Uani 1 2 d S
O3 O 0.5000 0.17424(14) 0.7500 0.0283(6) Uani 1 2 d S
N1 N 1.1993(3) 0.99439(10) 0.82453(10) 0.0162(4) Uani 1 1 d .
N2 N 0.5000 0.80182(15) 0.7500 0.0223(6) Uani 1 2 d S
C1 C 1.0453(4) 0.94542(12) 0.85164(12) 0.0154(4) Uani 1 1 d .
C2 C 0.8526(4) 0.96187(11) 0.89889(12) 0.0160(4) Uani 1 1 d .
C3 C 0.8187(4) 1.03314(12) 0.91792(13) 0.0204(4) Uani 1 1 d .
C4 C 0.9761(5) 1.08367(12) 0.88906(15) 0.0232(5) Uani 1 1 d .
C5 C 1.1631(4) 1.06269(12) 0.84288(13) 0.0191(4) Uani 1 1 d .
C6 C 0.6955(4) 0.90615(12) 0.92591(12) 0.0171(4) Uani 1 1 d .
C7 C 0.5654(4) 0.85888(12) 0.94690(12) 0.0181(4) Uani 1 1 d .
C8 C 0.4072(4) 0.80323(11) 0.97345(13) 0.0173(4) Uani 1 1 d .
C9 C 0.2185(4) 0.77128(12) 0.92480(13) 0.0195(4) Uani 1 1 d .
C10 C 0.4366(4) 0.78108(12) 1.04869(13) 0.0200(4) Uani 1 1 d .
H1 H 1.066(5) 0.9006(15) 0.8382(15) 0.017(6) Uiso 1 1 d .
H10 H 0.555(5) 0.8024(15) 1.0804(16) 0.021(7) Uiso 1 1 d .
H5 H 1.268(6) 1.0951(17) 0.8233(17) 0.027(7) Uiso 1 1 d .
H3 H 0.690(6) 1.0461(15) 0.9483(17) 0.024(7) Uiso 1 1 d .
H3W H 0.383(6) 0.1993(17) 0.7488(19) 0.032(9) Uiso 1 1 d .
H9 H 0.199(6) 0.7853(16) 0.8747(17) 0.026(7) Uiso 1 1 d .
H4 H 0.952(6) 1.1313(18) 0.9011(19) 0.037(9) Uiso 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'
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'
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
N1 Ag1 N1 151.19(10) . 2_856
C1 N1 C5 118.14(19) . .
C1 N1 Ag1 121.56(15) . .
C5 N1 Ag1 120.29(15) . .
O1 N2 O1 120.8(3) . 2_656
O1 N2 O2 119.61(15) . .
O1 N2 O2 119.61(15) 2_656 .
N1 C1 C2 123.2(2) . .
C1 C2 C3 117.9(2) . .
C1 C2 C6 119.9(2) . .
C3 C2 C6 122.2(2) . .
C4 C3 C2 118.7(2) . .
C5 C4 C3 119.6(2) . .
N1 C5 C4 122.5(2) . .
C7 C6 C2 178.5(2) . .
C6 C7 C8 178.6(2) . .
C10 C8 C9 118.9(2) . .
C10 C8 C7 120.4(2) . .
C9 C8 C7 120.7(2) . .
C10 C9 C8 120.2(2) 7_567 .
C9 C10 C8 120.8(2) 7_567 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.2042(18) .
Ag1 N1 2.2042(19) 2_856
O1 N2 1.245(2) .
O2 N2 1.258(4) .
N1 C1 1.339(3) .
N1 C5 1.344(3) .
N2 O1 1.245(2) 2_656
C1 C2 1.397(3) .
C2 C3 1.398(3) .
C2 C6 1.439(3) .
C3 C4 1.383(3) .
C4 C5 1.383(3) .
C6 C7 1.198(3) .
C7 C8 1.438(3) .
C8 C10 1.396(3) .
C8 C9 1.399(3) .
C9 C10 1.384(3) 7_567
C10 C9 1.384(3) 7_567
