#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:18:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178687 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/98/4079875.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_4079875
loop_
_publ_author_name
'Hu, Ting'
'Mak, Thomas C. W.'
_publ_section_title
;
 Silver(I) Double and Multiple Salts Containing 1,5-Hexadiyne-1,6-diide
 and Nitrate Ions
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              202
_journal_paper_doi               10.1021/om300988r
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C8 H10 Ag3 N4 O6'
_chemical_formula_weight         581.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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                   8.2733(5)
_cell_length_b                   14.2973(11)
_cell_length_c                   23.5083(11)
_cell_measurement_reflns_used    13484
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.419
_cell_measurement_theta_min      2.964
_cell_volume                     2780.7(3)
_computing_cell_refinement       SAINT(Bruker,2001)
_computing_data_collection       APEX2(Bruker,2003)
_computing_data_reduction        APEX2(Bruker,2003)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0801
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11495
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    4.215
_exptl_absorpt_correction_T_max  0.5520
_exptl_absorpt_correction_T_min  0.4861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.187
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(6)
_refine_ls_extinction_coef       0.00171(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   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3259
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0476
_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)+(0.0636P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                2964
_reflns_number_total             3259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300988r_si_003.cif
_cod_data_source_block           5
_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 2.4.2 from
2011-04-26.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               4079875
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, 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 0.32499(7) 0.29454(4) 0.48600(3) 0.0549(2) Uani 1 1 d .
Ag2 Ag 0.0000 0.5000 0.48585(4) 0.0496(2) Uani 1 2 d S
Ag3 Ag 0.15855(7) 0.41042(4) 0.58949(3) 0.04989(19) Uani 1 1 d .
Ag4 Ag 0.5000 0.5000 0.56091(4) 0.0541(2) Uani 1 2 d S
C1 C 0.2529(9) 0.4430(5) 0.5102(3) 0.0415(14) Uani 1 1 d .
C2 C 0.3250(8) 0.4687(5) 0.4684(3) 0.0394(14) Uani 1 1 d .
C3 C 0.4102(10) 0.5090(5) 0.4179(3) 0.0425(15) Uani 1 1 d .
H3A H 0.3917 0.5760 0.4170 0.051 Uiso 1 1 calc R
H3B H 0.3638 0.4826 0.3836 0.051 Uiso 1 1 calc R
C4 C 0.1938(9) 0.3763(5) 0.7202(4) 0.0438(15) Uani 1 1 d .
C5 C 0.0999(9) 0.3675(5) 0.7697(3) 0.0445(15) Uani 1 1 d .
H5 H 0.1372 0.3596 0.8067 0.053 Uiso 1 1 calc R
C6 C -0.0601(9) 0.3729(4) 0.7521(3) 0.0374(13) Uani 1 1 d .
C7 C 0.3716(12) 0.3755(9) 0.7143(5) 0.071(3) Uani 1 1 d .
H7A H 0.4028 0.3277 0.6879 0.107 Uiso 1 1 calc R
H7B H 0.4199 0.3631 0.7507 0.107 Uiso 1 1 calc R
H7C H 0.4077 0.4352 0.7007 0.107 Uiso 1 1 calc R
C8 C -0.2137(9) 0.3677(7) 0.7851(4) 0.0535(19) Uani 1 1 d .
H8A H -0.2493 0.4298 0.7943 0.080 Uiso 1 1 calc R
H8B H -0.1958 0.3331 0.8195 0.080 Uiso 1 1 calc R
H8C H -0.2948 0.3369 0.7627 0.080 Uiso 1 1 calc R
N1 N 0.5016(7) 0.1774(5) 0.4032(3) 0.0472(14) Uani 1 1 d .
N2 N 0.2160(7) 0.1651(4) 0.5792(3) 0.0433(13) Uani 1 1 d .
N3 N 0.0955(7) 0.3859(5) 0.6754(3) 0.0456(13) Uani 1 1 d .
N4 N -0.0572(8) 0.3840(5) 0.6959(3) 0.0446(13) Uani 1 1 d .
H4 H -0.1423 0.3892 0.6751 0.054 Uiso 1 1 calc R
O1 O 0.4148(10) 0.1561(5) 0.4453(4) 0.086(3) Uani 1 1 d .
O2 O 0.5169(17) 0.2601(7) 0.3969(6) 0.130(5) Uani 1 1 d .
O3 O 0.5724(13) 0.1205(7) 0.3740(5) 0.098(3) Uani 1 1 d .
O4 O 0.1718(7) 0.1051(5) 0.6157(3) 0.0585(16) Uani 1 1 d .
O5 O 0.3379(9) 0.2114(6) 0.5880(4) 0.079(3) Uani 1 1 d .
O6 O 0.1379(7) 0.1754(5) 0.5350(3) 0.0579(15) 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
C1 Ag1 O1 169.1(3) . .
C1 Ag1 C2 28.5(2) . .
O1 Ag1 C2 140.7(2) . .
C1 Ag1 O6 110.3(2) . .
O1 Ag1 O6 79.2(2) . .
C2 Ag1 O6 136.6(2) . .
C1 Ag1 Ag3 39.35(18) . .
O1 Ag1 Ag3 151.55(18) . .
C2 Ag1 Ag3 67.67(16) . .
O6 Ag1 Ag3 75.38(16) . .
C1 Ag2 C1 151.4(4) . 2_565
C1 Ag2 O1 92.0(3) . 3_455
C1 Ag2 O1 98.7(2) 2_565 3_455
C1 Ag2 O1 98.7(2) . 4
C1 Ag2 O1 92.0(3) 2_565 4
O1 Ag2 O1 135.7(4) 3_455 4
C1 Ag2 Ag3 42.81(18) . .
C1 Ag2 Ag3 109.80(19) 2_565 .
O1 Ag2 Ag3 92.9(2) 3_455 .
O1 Ag2 Ag3 123.54(17) 4 .
C1 Ag2 Ag3 109.80(19) . 2_565
C1 Ag2 Ag3 42.81(18) 2_565 2_565
O1 Ag2 Ag3 123.54(17) 3_455 2_565
O1 Ag2 Ag3 92.9(2) 4 2_565
Ag3 Ag2 Ag3 73.92(3) . 2_565
C1 Ag3 N3 171.2(3) . .
C1 Ag3 Ag2 49.41(19) . .
N3 Ag3 Ag2 136.59(17) . .
C1 Ag3 Ag4 52.0(2) . .
N3 Ag3 Ag4 119.26(18) . .
Ag2 Ag3 Ag4 92.54(2) . .
C1 Ag3 Ag1 44.12(18) . .
N3 Ag3 Ag1 137.28(19) . .
Ag2 Ag3 Ag1 78.36(2) . .
Ag4 Ag3 Ag1 70.74(2) . .
O4 Ag4 O4 116.2(3) 4 3
O4 Ag4 C1 88.6(2) 4 .
O4 Ag4 C1 121.8(2) 3 .
O4 Ag4 C1 121.8(2) 4 2_665
O4 Ag4 C1 88.6(2) 3 2_665
C1 Ag4 C1 123.1(3) . 2_665
O4 Ag4 C2 102.7(2) 4 .
O4 Ag4 C2 130.4(2) 3 .
C1 Ag4 C2 26.9(2) . .
C1 Ag4 C2 96.3(2) 2_665 .
O4 Ag4 C2 130.4(2) 4 2_665
O4 Ag4 C2 102.7(2) 3 2_665
C1 Ag4 C2 96.3(2) . 2_665
C1 Ag4 C2 26.9(2) 2_665 2_665
C2 Ag4 C2 69.7(3) . 2_665
O4 Ag4 Ag3 99.11(17) 4 2_665
O4 Ag4 Ag3 67.53(17) 3 2_665
C1 Ag4 Ag3 163.59(17) . 2_665
C1 Ag4 Ag3 40.74(17) 2_665 2_665
C2 Ag4 Ag3 136.71(16) . 2_665
C2 Ag4 Ag3 67.63(16) 2_665 2_665
O4 Ag4 Ag3 67.53(17) 4 .
O4 Ag4 Ag3 99.11(17) 3 .
C1 Ag4 Ag3 40.74(17) . .
C1 Ag4 Ag3 163.59(17) 2_665 .
C2 Ag4 Ag3 67.63(16) . .
C2 Ag4 Ag3 136.71(16) 2_665 .
Ag3 Ag4 Ag3 155.56(4) 2_665 .
C2 C1 Ag3 170.5(7) . .
C2 C1 Ag1 87.2(5) . .
Ag3 C1 Ag1 96.5(3) . .
C2 C1 Ag2 97.9(5) . .
Ag3 C1 Ag2 87.8(3) . .
Ag1 C1 Ag2 120.2(3) . .
C2 C1 Ag4 83.4(5) . .
Ag3 C1 Ag4 87.3(3) . .
Ag1 C1 Ag4 102.0(3) . .
Ag2 C1 Ag4 137.8(3) . .
C1 C2 C3 175.0(8) . .
C1 C2 Ag1 64.3(5) . .
C3 C2 Ag1 120.7(5) . .
C1 C2 Ag4 69.7(5) . .
C3 C2 Ag4 109.2(5) . .
Ag1 C2 Ag4 91.8(2) . .
C2 C3 C3 113.5(5) . 2_665
N3 C4 C5 109.0(7) . .
N3 C4 C7 122.2(8) . .
C5 C4 C7 128.8(8) . .
C6 C5 C4 105.9(7) . .
N4 C6 C5 106.7(7) . .
N4 C6 C8 122.5(7) . .
C5 C6 C8 130.8(7) . .
O2 N1 O3 122.6(10) . .
O2 N1 O1 113.4(9) . .
O3 N1 O1 123.8(9) . .
O5 N2 O6 120.6(7) . .
O5 N2 O4 119.3(7) . .
O6 N2 O4 120.1(6) . .
C4 N3 N4 106.6(6) . .
C4 N3 Ag3 128.2(5) . .
N4 N3 Ag3 125.0(5) . .
C6 N4 N3 111.8(6) . .
N1 O1 Ag1 107.4(5) . .
N1 O1 Ag2 110.6(5) . 3
Ag1 O1 Ag2 133.4(4) . 3
N2 O4 Ag4 103.1(4) . 3_455
N2 O6 Ag1 98.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C1 2.277(7) .
Ag1 O1 2.321(8) .
Ag1 C2 2.524(8) .
Ag1 O6 2.574(7) .
Ag1 Ag3 3.2495(9) .
Ag2 C1 2.317(7) .
Ag2 C1 2.317(7) 2_565
Ag2 O1 2.527(7) 3_455
Ag2 O1 2.527(7) 4
Ag2 Ag3 3.0491(10) .
Ag2 Ag3 3.0491(10) 2_565
Ag3 C1 2.074(7) .
Ag3 N3 2.115(6) .
Ag3 Ag4 3.1736(6) .
Ag4 O4 2.437(6) 4
Ag4 O4 2.437(6) 3
Ag4 C1 2.503(8) .
Ag4 C1 2.503(8) 2_665
Ag4 C2 2.651(7) .
Ag4 C2 2.651(7) 2_665
Ag4 Ag3 3.1736(6) 2_665
C1 C2 1.207(10) .
C2 C3 1.495(10) .
C3 C3 1.508(16) 2_665
C4 N3 1.337(10) .
C4 C5 1.406(12) .
C4 C7 1.478(12) .
C5 C6 1.389(10) .
C6 N4 1.331(10) .
C6 C8 1.491(10) .
N1 O2 1.198(12) .
N1 O3 1.215(11) .
N1 O1 1.259(10) .
N2 O5 1.223(8) .
N2 O6 1.232(9) .
N2 O4 1.268(9) .
N3 N4 1.352(9) .
O1 Ag2 2.527(7) 3
O4 Ag4 2.437(6) 3_455
