#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:54:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179603 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/67/4506705.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_4506705
loop_
_publ_author_name
'Cheng, Ping-Shing'
'Marivel, Samipillai'
'Zang, Shuang-Quan'
'Gao, Guang-Gang'
'Mak, Thomas C. W.'
_publ_section_title
;
 Argentophilic Infinite Chain, Column, and Layer Structures Assembled with
 the Multinuclear Silver(I)--Phenylethynide Supramolecular Synthon
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4519
_journal_paper_doi               10.1021/cg300691n
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C16 H10 Ag3 N O3'
_chemical_formula_sum            'C16 H10 Ag3 N O3'
_chemical_formula_weight         587.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.9560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9178(6)
_cell_length_b                   6.5132(2)
_cell_length_c                   13.6048(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1497.10(9)
_computing_cell_refinement       SAINT(Bruker,2001)
_computing_data_collection       APEX2(Bruker,2003)
_computing_data_reduction        APEX2(Bruker,2003)
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART CCD APEX II'
_diffrn_measurement_method       'ω and φ'
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27976
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    3.897
_exptl_absorpt_correction_T_max  0.6966
_exptl_absorpt_correction_T_min  0.3047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.00310(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0226
_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)+(0.0212P)²+4.0413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                2639
_reflns_number_total             2781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300691n_si_001.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4506705
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.464837(14) 0.30263(4) 0.08020(2) 0.03523(10) Uani 1 1 d .
Ag2 Ag 0.578788(18) 0.51431(4) 0.23077(2) 0.04134(10) Uani 1 1 d .
Ag3 Ag 0.58720(2) 0.11154(5) -0.02959(3) 0.06315(13) Uani 1 1 d .
C1 C 0.5839(2) 0.3932(5) 0.0643(2) 0.0302(7) Uani 1 1 d .
C2 C 0.6539(2) 0.4361(5) 0.0662(2) 0.0312(7) Uani 1 1 d .
C3 C 0.73721(19) 0.4843(6) 0.0671(2) 0.0332(7) Uani 1 1 d .
C4 C 0.7635(2) 0.6815(6) 0.0918(3) 0.0390(8) Uani 1 1 d .
H4 H 0.7275 0.7841 0.1056 0.047 Uiso 1 1 calc R
C5 C 0.8440(2) 0.7227(7) 0.0956(3) 0.0474(10) Uani 1 1 d .
H7 H 0.8621 0.8534 0.1129 0.057 Uiso 1 1 calc R
C6 C 0.8975(2) 0.5724(8) 0.0742(3) 0.0520(11) Uani 1 1 d .
H8 H 0.9513 0.6019 0.0767 0.062 Uiso 1 1 calc R
C7 C 0.8716(2) 0.3786(8) 0.0490(3) 0.0522(11) Uani 1 1 d .
H6 H 0.9080 0.2777 0.0342 0.063 Uiso 1 1 calc R
C8 C 0.7916(2) 0.3325(7) 0.0454(3) 0.0437(9) Uani 1 1 d .
H5 H 0.7743 0.2010 0.0286 0.052 Uiso 1 1 calc R
C9 C 0.63504(19) 0.6319(5) 0.3797(2) 0.0298(7) Uani 1 1 d .
C10 C 0.70185(19) 0.5990(5) 0.3557(2) 0.0296(7) Uani 1 1 d .
C11 C 0.78485(19) 0.5714(6) 0.3398(2) 0.0326(7) Uani 1 1 d .
C12 C 0.8142(2) 0.3795(6) 0.3163(3) 0.0440(9) Uani 1 1 d .
H10 H 0.7799 0.2693 0.3054 0.053 Uiso 1 1 calc R
C13 C 0.8953(3) 0.3535(8) 0.3093(3) 0.0578(12) Uani 1 1 d .
H11 H 0.9153 0.2251 0.2938 0.069 Uiso 1 1 calc R
C14 C 0.9462(2) 0.5156(8) 0.3251(3) 0.0579(12) Uani 1 1 d .
H12 H 1.0004 0.4962 0.3218 0.069 Uiso 1 1 calc R
C15 C 0.9171(2) 0.7055(8) 0.3457(3) 0.0551(11) Uani 1 1 d .
H16 H 0.9517 0.8154 0.3550 0.066 Uiso 1 1 calc R
C16 C 0.8366(2) 0.7363(7) 0.3529(3) 0.0432(9) Uani 1 1 d .
H13 H 0.8173 0.8664 0.3665 0.052 Uiso 1 1 calc R
N1 N 0.39163(18) 0.5197(4) 0.2743(2) 0.0361(7) Uani 1 1 d .
O1 O 0.42487(18) 0.3993(4) 0.3347(2) 0.0500(7) Uani 1 1 d .
O2 O 0.43378(18) 0.6068(4) 0.2120(2) 0.0511(7) Uani 1 1 d .
O3 O 0.32101(17) 0.5526(5) 0.2751(3) 0.0641(9) 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'
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
C9 Ag1 C1 161.29(13) 2_645 .
C9 Ag1 Ag3 120.55(9) 2_645 .
C1 Ag1 Ag3 50.12(9) . .
C9 Ag1 Ag3 48.57(9) 2_645 3_655
C1 Ag1 Ag3 120.75(9) . 3_655
Ag3 Ag1 Ag3 72.244(13) . 3_655
C9 Ag1 Ag2 123.14(9) 2_645 .
C1 Ag1 Ag2 51.34(9) . .
Ag3 Ag1 Ag2 95.524(12) . .
Ag3 Ag1 Ag2 138.336(15) 3_655 .
C9 Ag1 Ag2 44.51(9) 2_645 2_645
C1 Ag1 Ag2 119.32(9) . 2_645
Ag3 Ag1 Ag2 110.617(13) . 2_645
Ag3 Ag1 Ag2 65.135(11) 3_655 2_645
Ag2 Ag1 Ag2 83.880(9) . 2_645
C9 Ag2 C1 153.74(12) . .
C9 Ag2 O2 111.19(10) . .
C1 Ag2 O2 93.71(10) . .
C9 Ag2 C10 26.89(11) . .
C1 Ag2 C10 126.97(11) . .
O2 Ag2 C10 137.28(10) . .
C9 Ag2 C2 126.93(11) . .
C1 Ag2 C2 26.98(11) . .
O2 Ag2 C2 117.42(10) . .
C10 Ag2 C2 100.54(10) . .
C9 Ag2 Ag1 161.03(8) . .
C1 Ag2 Ag1 43.54(8) . .
O2 Ag2 Ag1 57.72(7) . .
C10 Ag2 Ag1 163.42(7) . .
C2 Ag2 Ag1 70.44(7) . .
C9 Ag2 Ag1 39.69(8) . 2_655
C1 Ag2 Ag1 160.34(8) . 2_655
O2 Ag2 Ag1 71.82(7) . 2_655
C10 Ag2 Ag1 65.52(7) . 2_655
C2 Ag2 Ag1 153.45(7) . 2_655
Ag1 Ag2 Ag1 128.204(11) . 2_655
C9 Ag2 Ag3 40.42(8) . 4_566
C1 Ag2 Ag3 146.39(8) . 4_566
O2 Ag2 Ag3 98.56(7) . 4_566
C10 Ag2 Ag3 56.02(7) . 4_566
C2 Ag2 Ag3 140.06(7) . 4_566
Ag1 Ag2 Ag3 122.176(13) . 4_566
Ag1 Ag2 Ag3 51.823(9) 2_655 4_566
C9 Ag3 C1 159.42(12) 4_565 .
C9 Ag3 C2 132.97(11) 4_565 .
C1 Ag3 C2 26.46(11) . .
C9 Ag3 Ag1 153.73(9) 4_565 .
C1 Ag3 Ag1 46.65(8) . .
C2 Ag3 Ag1 72.94(7) . .
C9 Ag3 Ag1 46.47(9) 4_565 3_655
C1 Ag3 Ag1 151.53(9) . 3_655
C2 Ag3 Ag1 162.58(8) . 3_655
Ag1 Ag3 Ag1 107.756(13) . 3_655
C9 Ag3 Ag2 43.50(9) 4_565 4_565
C1 Ag3 Ag2 138.89(9) . 4_565
C2 Ag3 Ag2 130.96(7) . 4_565
Ag1 Ag3 Ag2 127.600(16) . 4_565
Ag1 Ag3 Ag2 63.041(10) 3_655 4_565
C2 C1 Ag1 172.4(3) . .
C2 C1 Ag3 98.5(2) . .
Ag1 C1 Ag3 83.23(11) . .
C2 C1 Ag2 89.3(2) . .
Ag1 C1 Ag2 85.12(11) . .
Ag3 C1 Ag2 144.10(16) . .
C1 C2 C3 179.0(4) . .
C1 C2 Ag2 63.8(2) . .
C3 C2 Ag2 117.1(2) . .
C1 C2 Ag3 55.1(2) . .
C3 C2 Ag3 123.9(2) . .
Ag2 C2 Ag3 110.36(12) . .
C8 C3 C4 119.9(3) . .
C8 C3 C2 119.9(3) . .
C4 C3 C2 120.1(3) . .
C5 C4 C3 119.2(4) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C6 C5 C4 120.7(4) . .
C6 C5 H7 119.7 . .
C4 C5 H7 119.7 . .
C7 C6 C5 120.2(4) . .
C7 C6 H8 119.9 . .
C5 C6 H8 119.9 . .
C6 C7 C8 120.4(4) . .
C6 C7 H6 119.8 . .
C8 C7 H6 119.8 . .
C7 C8 C3 119.6(4) . .
C7 C8 H5 120.2 . .
C3 C8 H5 120.2 . .
C10 C9 Ag1 158.5(3) . 2_655
C10 C9 Ag3 113.7(3) . 4_566
Ag1 C9 Ag3 84.96(12) 2_655 4_566
C10 C9 Ag2 93.0(2) . .
Ag1 C9 Ag2 95.81(12) 2_655 .
Ag3 C9 Ag2 96.08(12) 4_566 .
C9 C10 C11 172.2(4) . .
C9 C10 Ag2 60.1(2) . .
C11 C10 Ag2 127.6(2) . .
C12 C11 C16 119.6(3) . .
C12 C11 C10 120.6(3) . .
C16 C11 C10 119.7(3) . .
C11 C12 C13 119.4(4) . .
C11 C12 H10 120.3 . .
C13 C12 H10 120.3 . .
C14 C13 C12 120.6(4) . .
C14 C13 H11 119.7 . .
C12 C13 H11 119.7 . .
C15 C14 C13 119.9(4) . .
C15 C14 H12 120.0 . .
C13 C14 H12 120.0 . .
C14 C15 C16 120.8(4) . .
C14 C15 H16 119.6 . .
C16 C15 H16 119.6 . .
C15 C16 C11 119.6(4) . .
C15 C16 H13 120.2 . .
C11 C16 H13 120.2 . .
O3 N1 O1 121.0(3) . .
O3 N1 O2 120.9(3) . .
O1 N1 O2 118.1(3) . .
N1 O2 Ag2 113.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C9 2.117(3) 2_645
Ag1 C1 2.120(3) .
Ag1 Ag3 2.8956(4) .
Ag1 Ag3 2.9092(4) 3_655
Ag1 Ag2 3.0670(4) .
Ag1 Ag2 3.2986(4) 2_645
Ag2 C9 2.324(3) .
Ag2 C1 2.404(3) .
Ag2 O2 2.526(3) .
Ag2 C10 2.676(3) .
Ag2 C2 2.680(3) .
Ag2 Ag1 3.2986(4) 2_655
Ag2 Ag3 3.3577(5) 4_566
Ag3 C9 2.190(3) 4_565
Ag3 C1 2.238(3) .
Ag3 C2 2.699(3) .
Ag3 Ag1 2.9092(4) 3_655
Ag3 Ag2 3.3577(5) 4_565
C1 C2 1.216(5) .
C2 C3 1.444(5) .
C3 C8 1.393(5) .
C3 C4 1.395(5) .
C4 C5 1.386(5) .
C4 H4 0.9300 .
C5 C6 1.374(6) .
C5 H7 0.9300 .
C6 C7 1.373(7) .
C6 H8 0.9300 .
C7 C8 1.385(6) .
C7 H6 0.9300 .
C8 H5 0.9300 .
C9 C10 1.212(5) .
C9 Ag1 2.117(3) 2_655
C9 Ag3 2.190(3) 4_566
C10 C11 1.443(4) .
C11 C12 1.388(5) .
C11 C16 1.391(5) .
C12 C13 1.391(6) .
C12 H10 0.9300 .
C13 C14 1.372(7) .
C13 H11 0.9300 .
C14 C15 1.366(7) .
C14 H12 0.9300 .
C15 C16 1.384(6) .
C15 H16 0.9300 .
C16 H13 0.9300 .
N1 O3 1.214(4) .
N1 O1 1.249(4) .
N1 O2 1.270(4) .
