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#$Date: 2017-01-24 08:30:58 +0200 (Tue, 24 Jan 2017) $
#$Revision: 190878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/75/7227511.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_7227511
loop_
_publ_author_name
'Aubert, E.'
'Abboud, M.'
'Doudouh, A.'
'Durand, P.'
'Peluso, P.'
'Ligresti, A.'
'Vigolo, B.'
'Cossu, S.'
'Pale, P.'
'Mamane, V.'
_publ_section_title
;
 Silver(i) coordination polymers with
 3,3′,5,5′-tetrasubstituted 4,4′-bipyridine ligands:
 towards new porous chiral materials
;
_journal_issue                   12
_journal_name_full               'RSC Adv.'
_journal_page_first              7358
_journal_paper_doi               10.1039/C6RA28197D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C10 H6 Ag Cl2 I2 N3 O4'
_chemical_formula_sum            'C10 H6 Ag Cl2 I2 N3 O4'
_chemical_formula_weight         664.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-30 deposited with the CCDC.
2017-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                69.9870(10)
_cell_angle_beta                 76.9540(10)
_cell_angle_gamma                75.0360(10)
_cell_formula_units_Z            2
_cell_length_a                   7.04040(10)
_cell_length_b                   11.1885(2)
_cell_length_c                   11.46640(10)
_cell_measurement_reflns_used    35621
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      37.5179
_cell_measurement_theta_min      3.0237
_cell_volume                     810.46(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR_92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'omaga scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            63993
_diffrn_reflns_theta_full        37.16
_diffrn_reflns_theta_max         37.16
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    5.397
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.2699
_exptl_crystal_size_mid          0.1472
_exptl_crystal_size_min          0.0467
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.719
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         8288
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0274
_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)+(0.0109P)²+2.1281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                7437
_reflns_number_total             8288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra28197d2.cif
_cod_data_source_block           vm858
_cod_original_sg_symbol_Hall     '	-P 1 '
_cod_database_code               7227511
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
I2 I 0.27357(3) 0.526654(18) 0.151702(18) 0.01955(4) Uani 0.9562(9) 1 d PD
I1 I -0.27094(3) 0.42660(2) 0.36026(2) 0.02084(5) Uani 0.8677(9) 1 d PD
Ag1 Ag 0.15123(4) 0.24981(2) 0.810633(17) 0.02876(5) Uani 1 1 d D
Cl1 Cl 0.5328(2) 0.13398(11) 0.35385(11) 0.02173(16) Uani 0.8677(9) 1 d PD
Cl2 Cl 0.05623(19) 0.02606(9) 0.34547(8) 0.02663(16) Uani 0.9562(9) 1 d PD
C10 C 0.1536(3) 0.2631(2) 0.24142(18) 0.0149(3) Uani 1 1 d .
C9 C 0.2035(3) 0.3640(2) 0.13520(19) 0.0157(3) Uani 1 1 d D
N13 N 0.6276(3) 0.1917(2) 0.8140(2) 0.0249(4) Uani 1 1 d .
O16 O 0.7660(4) 0.1912(3) 0.8639(3) 0.0485(7) Uani 1 1 d D
C4 C 0.1516(3) 0.26676(18) 0.37017(17) 0.0152(3) Uani 1 1 d D
N7 N 0.1612(3) 0.2540(2) -0.00060(17) 0.0191(3) Uani 1 1 d .
N1 N 0.1528(3) 0.26185(18) 0.61569(17) 0.0198(3) Uani 1 1 d D
C3 C -0.0163(3) 0.3245(2) 0.43805(18) 0.0161(3) Uani 1 1 d D
C11 C 0.1111(4) 0.1590(2) 0.21992(18) 0.0179(4) Uani 1 1 d D
C C 0.3147(4) 0.2073(2) 0.5519(2) 0.0196(4) Uani 1 1 d D
H6 H 0.4309 0.1671 0.5903 0.024 Uiso 1 1 calc R
O14 O 0.5670(4) 0.0924(3) 0.8338(4) 0.0553(8) Uani 1 1 d .
C2 C -0.0108(4) 0.3204(2) 0.56013(19) 0.0180(4) Uani 1 1 d D
H2 H -0.1256 0.3599 0.6055 0.022 Uiso 1 1 calc R
O15 O 0.5487(4) 0.2944(3) 0.7425(4) 0.0638(10) Uani 1 1 d .
C5 C 0.3167(3) 0.20801(19) 0.43059(18) 0.0170(3) Uani 1 1 d D
C12 C 0.1153(4) 0.1560(2) 0.0995(2) 0.0201(4) Uani 1 1 d .
H12 H 0.0850 0.0832 0.0882 0.024 Uiso 1 1 calc R
C8 C 0.2052(4) 0.3563(2) 0.01652(19) 0.0185(4) Uani 1 1 d .
H8 H 0.2385 0.4257 -0.0550 0.022 Uiso 1 1 calc R
I1B I 0.5600(4) 0.1276(2) 0.3291(2) 0.02173(16) Uani 0.1323(9) 1 d PD
I2B I 0.0708(14) -0.0020(5) 0.3633(5) 0.02663(16) Uani 0.0438(9) 1 d PD
Cl1B Cl -0.2352(8) 0.4122(4) 0.3738(7) 0.02084(5) Uani 0.1323(9) 1 d PD
Cl2B Cl 0.251(3) 0.5029(13) 0.1500(18) 0.01955(4) Uani 0.0438(9) 1 d PD
O17 O 0.7627(4) 0.0181(3) 1.1096(3) 0.0450(6) Uani 1 1 d D
H17A H 0.7759 0.0792 1.0271 0.067 Uiso 1 1 d RD
H17B H 0.6475 -0.0195 1.1265 0.067 Uiso 1 1 d RD
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'
I I -0.4742 1.8119 '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_3
N1 Ag1 N7 174.74(7) 1_556
C11 C10 C9 116.39(17) .
C11 C10 C4 122.19(18) .
C9 C10 C4 121.40(18) .
C8 C9 C10 119.57(19) .
C8 C9 Cl2B 119.6(7) .
C10 C9 Cl2B 120.8(7) .
C8 C9 I2 119.37(16) .
C10 C9 I2 121.06(14) .
Cl2B C9 I2 2.5(7) .
O14 N13 O16 121.2(3) .
O14 N13 O15 119.3(3) .
O16 N13 O15 119.5(3) .
C5 C4 C3 116.58(17) .
C5 C4 C10 120.84(18) .
C3 C4 C10 122.55(19) .
C12 N7 C8 119.02(18) .
C12 N7 Ag1 119.77(15) 1_554
C8 N7 Ag1 121.16(15) 1_554
C N1 C2 119.19(19) .
C N1 Ag1 120.00(16) .
C2 N1 Ag1 120.77(15) .
C2 C3 C4 119.69(19) .
C2 C3 Cl1B 117.1(3) .
C4 C3 Cl1B 123.1(3) .
C2 C3 I1 117.95(16) .
C4 C3 I1 122.27(14) .
Cl1B C3 I1 0.8(3) .
C10 C11 C12 121.71(19) .
C10 C11 Cl2 119.94(15) .
C12 C11 Cl2 118.33(17) .
C10 C11 I2B 120.2(3) .
C12 C11 I2B 117.7(3) .
Cl2 C11 I2B 4.6(3) .
N1 C C5 121.2(2) .
N1 C H6 119.4 .
C5 C H6 119.4 .
N1 C2 C3 121.9(2) .
N1 C2 H2 119.1 .
C3 C2 H2 119.1 .
C C5 C4 121.44(19) .
C C5 Cl1 118.53(18) .
C4 C5 Cl1 120.03(16) .
C C5 I1B 122.69(19) .
C4 C5 I1B 115.86(17) .
Cl1 C5 I1B 4.24(13) .
N7 C12 C11 121.0(2) .
N7 C12 H12 119.5 .
C11 C12 H12 119.5 .
N7 C8 C9 122.3(2) .
N7 C8 H8 118.8 .
C9 C8 H8 118.8 .
C11 I2B I2B 122.6(4) 2_556
H17A O17 H17B 111.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I2 C9 2.082(2) .
I1 C3 2.069(2) .
Ag1 N1 2.1905(18) .
Ag1 N7 2.1979(18) 1_556
Cl1 C5 1.738(2) .
Cl2 C11 1.736(2) .
C10 C11 1.385(3) .
C10 C9 1.397(3) .
C10 C4 1.488(3) .
C9 C8 1.390(3) .
C9 Cl2B 1.741(5) .
N13 O14 1.224(3) .
N13 O16 1.234(3) .
N13 O15 1.238(4) .
C4 C5 1.386(3) .
C4 C3 1.398(3) .
N7 C12 1.333(3) .
N7 C8 1.345(3) .
N7 Ag1 2.1979(18) 1_554
N1 C 1.333(3) .
N1 C2 1.348(3) .
C3 C2 1.394(3) .
C3 Cl1B 1.766(4) .
C11 C12 1.386(3) .
C11 I2B 2.013(4) .
C C5 1.385(3) .
C H6 0.9500 .
C2 H2 0.9500 .
C5 I1B 2.030(3) .
C12 H12 0.9500 .
C8 H8 0.9500 .
I2B I2B 3.081(14) 2_556
O17 H17A 0.9601 .
O17 H17B 0.9601 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C11 C10 C9 C8 0.9(3) . .
C4 C10 C9 C8 179.5(2) . .
C11 C10 C9 Cl2B 177.6(9) . .
C4 C10 C9 Cl2B -3.9(9) . .
C11 C10 C9 I2 -179.53(17) . .
C4 C10 C9 I2 -1.0(3) . .
C11 C10 C4 C5 84.3(3) . .
C9 C10 C4 C5 -94.2(3) . .
C11 C10 C4 C3 -93.4(3) . .
C9 C10 C4 C3 88.1(3) . .
N7 Ag1 N1 C 87.3(9) 1_556 .
N7 Ag1 N1 C2 -94.8(9) 1_556 .
C5 C4 C3 C2 -0.2(3) . .
C10 C4 C3 C2 177.58(19) . .
C5 C4 C3 Cl1B 176.1(2) . .
C10 C4 C3 Cl1B -6.1(3) . .
C5 C4 C3 I1 176.18(14) . .
C10 C4 C3 I1 -6.1(3) . .
C9 C10 C11 C12 -0.8(3) . .
C4 C10 C11 C12 -179.4(2) . .
C9 C10 C11 Cl2 177.66(18) . .
C4 C10 C11 Cl2 -0.9(3) . .
C9 C10 C11 I2B 172.3(4) . .
C4 C10 C11 I2B -6.2(4) . .
C2 N1 C C5 -1.0(3) . .
Ag1 N1 C C5 176.88(15) . .
C N1 C2 C3 0.6(3) . .
Ag1 N1 C2 C3 -177.26(15) . .
C4 C3 C2 N1 0.0(3) . .
Cl1B C3 C2 N1 -176.5(2) . .
I1 C3 C2 N1 -176.52(15) . .
N1 C C5 C4 0.8(3) . .
N1 C C5 Cl1 -179.59(16) . .
N1 C C5 I1B 179.48(17) . .
C3 C4 C5 C -0.2(3) . .
C10 C4 C5 C -178.00(19) . .
C3 C4 C5 Cl1 -179.80(15) . .
C10 C4 C5 Cl1 2.4(3) . .
C3 C4 C5 I1B -178.96(16) . .
C10 C4 C5 I1B 3.2(3) . .
C8 N7 C12 C11 0.5(4) . .
Ag1 N7 C12 C11 -176.89(18) 1_554 .
C10 C11 C12 N7 0.1(4) . .
Cl2 C11 C12 N7 -178.4(2) . .
I2B C11 C12 N7 -173.2(4) . .
C12 N7 C8 C9 -0.3(4) . .
Ag1 N7 C8 C9 176.98(17) 1_554 .
C10 C9 C8 N7 -0.4(4) . .
Cl2B C9 C8 N7 -177.1(8) . .
I2 C9 C8 N7 -179.93(18) . .
C10 C11 I2B I2B 25.8(8) . 2_556
C12 C11 I2B I2B -160.8(5) . 2_556
Cl2 C11 I2B I2B -62(3) . 2_556
