#------------------------------------------------------------------------------
#$Date: 2017-01-24 08:30:58 +0200 (Tue, 24 Jan 2017) $
#$Revision: 190878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/75/7227510.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_7227510
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 H4 Ag Br4 N3 O3'
_chemical_formula_sum            'C10 H4 Ag Br4 N3 O3'
_chemical_formula_weight         641.67
_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
_audit_update_record
;
2015-11-30 deposited with the CCDC.
2017-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4891(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.40984(6)
_cell_length_b                   12.03342(9)
_cell_length_c                   16.56423(14)
_cell_measurement_reflns_used    19958
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      37.5908
_cell_measurement_theta_min      3.2295
_cell_volume                     1472.43(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       oscillations
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34417
_diffrn_reflns_theta_full        36.15
_diffrn_reflns_theta_max         36.15
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    12.201
_exptl_absorpt_correction_T_max  0.310
_exptl_absorpt_correction_T_min  0.120
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
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    2.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.2800
_exptl_crystal_size_mid          0.1928
_exptl_crystal_size_min          0.1145
_refine_diff_density_max         1.371
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         7057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0322P)²+0.5243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                6166
_reflns_number_total             7057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra28197d2.cif
_cod_data_source_block           ma298
_cod_original_sg_symbol_H-M      '	P 21/c '
_cod_database_code               7227510
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 0.324372(18) 0.428034(12) 0.277140(8) 0.01597(3) Uani 1 1 d .
Br4 Br 0.95811(2) 0.454646(14) 0.620196(11) 0.01499(4) Uani 1 1 d .
Br1 Br 1.02087(2) 0.248080(14) 0.402622(10) 0.01231(3) Uani 1 1 d .
Br3 Br 0.73824(2) 0.021544(14) 0.514092(11) 0.01548(4) Uani 1 1 d .
Br2 Br 0.47389(3) 0.300923(19) 0.622634(12) 0.02121(4) Uani 1 1 d .
C9 C 0.8741(2) 0.11786(13) 0.58383(10) 0.0109(2) Uani 1 1 d .
N7 N 1.08983(19) 0.13996(12) 0.69748(9) 0.0120(2) Uani 1 1 d .
C8 C 0.9915(2) 0.07456(14) 0.64581(10) 0.0126(3) Uani 1 1 d .
H8 H 1.0019 -0.0038 0.6515 0.015 Uiso 1 1 calc R
C2 C 0.6783(2) 0.34871(14) 0.37019(10) 0.0125(3) Uani 1 1 d .
H2 H 0.7179 0.3575 0.3174 0.015 Uiso 1 1 calc R
N1 N 0.5139(2) 0.38598(12) 0.38526(9) 0.0140(2) Uani 1 1 d .
C5 C 0.5647(2) 0.32020(14) 0.52087(10) 0.0119(3) Uani 1 1 d .
C3 C 0.7919(2) 0.29773(13) 0.42927(10) 0.0103(2) Uani 1 1 d .
C12 C 1.0733(2) 0.25062(13) 0.69021(10) 0.0112(3) Uani 1 1 d .
H12 H 1.1400 0.2973 0.7280 0.013 Uiso 1 1 calc R
C10 C 0.8584(2) 0.23249(13) 0.57313(10) 0.0098(2) Uani 1 1 d .
C11 C 0.9612(2) 0.29822(13) 0.62881(10) 0.0105(2) Uani 1 1 d .
C4 C 0.7379(2) 0.28262(13) 0.50733(10) 0.0096(2) Uani 1 1 d .
C6 C 0.4576(2) 0.37145(14) 0.45945(11) 0.0137(3) Uani 1 1 d .
H6 H 0.3406 0.3971 0.4703 0.016 Uiso 1 1 calc R
O15 O 0.3722(2) 0.59430(15) 0.19395(10) 0.0263(3) Uani 1 1 d .
N13 N 0.5416(2) 0.58697(14) 0.19265(10) 0.0171(3) Uani 1 1 d .
O14 O 0.6193(3) 0.49945(16) 0.21638(12) 0.0337(4) Uani 1 1 d .
O16 O 0.6303(2) 0.66706(14) 0.16873(11) 0.0275(3) 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'
Br Br -0.2901 2.4595 '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 N7 142.30(5) . 4_465
N1 Ag1 O15 121.28(5) . .
N7 Ag1 O15 96.05(5) 4_465 .
C8 C9 C10 120.30(15) . .
C8 C9 Br3 119.82(12) . .
C10 C9 Br3 119.87(12) . .
C8 N7 C12 119.07(14) . .
C8 N7 Ag1 121.23(11) . 4_666
C12 N7 Ag1 118.28(11) . 4_666
N7 C8 C9 121.96(15) . .
N7 C8 H8 119.0 . .
C9 C8 H8 119.0 . .
N1 C2 C3 121.92(16) . .
N1 C2 H2 119.0 . .
C3 C2 H2 119.0 . .
C2 N1 C6 118.70(15) . .
C2 N1 Ag1 116.60(12) . .
C6 N1 Ag1 122.73(11) . .
C6 C5 C4 120.51(15) . .
C6 C5 Br2 119.30(12) . .
C4 C5 Br2 120.20(12) . .
C2 C3 C4 120.70(15) . .
C2 C3 Br1 118.99(12) . .
C4 C3 Br1 120.31(12) . .
N7 C12 C11 121.41(15) . .
N7 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C9 C10 C11 116.17(15) . .
C9 C10 C4 122.39(14) . .
C11 C10 C4 121.44(14) . .
C12 C11 C10 121.05(15) . .
C12 C11 Br4 118.07(12) . .
C10 C11 Br4 120.84(12) . .
C3 C4 C5 116.15(14) . .
C3 C4 C10 122.32(14) . .
C5 C4 C10 121.50(14) . .
N1 C6 C5 122.01(15) . .
N1 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
N13 O15 Ag1 98.02(12) . .
O16 N13 O14 120.66(19) . .
O16 N13 O15 120.07(17) . .
O14 N13 O15 119.26(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.2455(15) .
Ag1 N7 2.2521(14) 4_465
Ag1 O15 2.4706(16) .
Br4 C11 1.8877(16) .
Br1 C3 1.8835(16) .
Br3 C9 1.8734(16) .
Br2 C5 1.8776(17) .
C9 C8 1.393(2) .
C9 C10 1.394(2) .
N7 C8 1.336(2) .
N7 C12 1.342(2) .
N7 Ag1 2.2521(14) 4_666
C8 H8 0.9500 .
C2 N1 1.340(2) .
C2 C3 1.383(2) .
C2 H2 0.9500 .
N1 C6 1.340(2) .
C5 C6 1.385(2) .
C5 C4 1.396(2) .
C3 C4 1.395(2) .
C12 C11 1.386(2) .
C12 H12 0.9500 .
C10 C11 1.395(2) .
C10 C4 1.482(2) .
C6 H6 0.9500 .
O15 N13 1.260(2) .
N13 O16 1.248(2) .
N13 O14 1.249(2) .
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
C12 N7 C8 C9 0.9(3) .
Ag1 N7 C8 C9 -165.22(13) 4_666
C10 C9 C8 N7 1.1(3) .
Br3 C9 C8 N7 -179.35(13) .
C3 C2 N1 C6 -1.2(3) .
C3 C2 N1 Ag1 -165.68(13) .
N7 Ag1 N1 C2 99.06(14) 4_465
O15 Ag1 N1 C2 -71.88(14) .
N7 Ag1 N1 C6 -64.76(17) 4_465
O15 Ag1 N1 C6 124.30(14) .
N1 C2 C3 C4 0.4(3) .
N1 C2 C3 Br1 -179.92(13) .
C8 N7 C12 C11 -2.1(2) .
Ag1 N7 C12 C11 164.46(12) 4_666
C8 C9 C10 C11 -1.9(2) .
Br3 C9 C10 C11 178.57(12) .
C8 C9 C10 C4 178.96(15) .
Br3 C9 C10 C4 -0.6(2) .
N7 C12 C11 C10 1.2(2) .
N7 C12 C11 Br4 -176.45(12) .
C9 C10 C11 C12 0.8(2) .
C4 C10 C11 C12 179.92(15) .
C9 C10 C11 Br4 178.40(12) .
C4 C10 C11 Br4 -2.5(2) .
C2 C3 C4 C5 0.9(2) .
Br1 C3 C4 C5 -178.80(12) .
C2 C3 C4 C10 -177.51(15) .
Br1 C3 C4 C10 2.8(2) .
C6 C5 C4 C3 -1.4(2) .
Br2 C5 C4 C3 178.25(12) .
C6 C5 C4 C10 177.00(15) .
Br2 C5 C4 C10 -3.4(2) .
C9 C10 C4 C3 -84.6(2) .
C11 C10 C4 C3 96.28(19) .
C9 C10 C4 C5 97.1(2) .
C11 C10 C4 C5 -82.0(2) .
C2 N1 C6 C5 0.6(3) .
Ag1 N1 C6 C5 164.13(13) .
C4 C5 C6 N1 0.7(3) .
Br2 C5 C6 N1 -178.96(13) .
N1 Ag1 O15 N13 41.26(14) .
N7 Ag1 O15 N13 -133.18(12) 4_465
Ag1 O15 N13 O16 -166.84(15) .
Ag1 O15 N13 O14 12.3(2) .
