#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:36:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180046 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/40/7034026.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_7034026
loop_
_publ_author_name
'Huang, Jing'
'Deng, Zhao-Peng'
'Xiao, Ying-Hui'
'Huo, Li-Hua'
'Zhao, Shu-Nan'
'Ge, Fa-Yuan'
'Gao, Shan'
_publ_section_title
;
 Macrocyclic dinuclear, helical, layered and 3-D Ag(i) complexes
 constructed from AgX (X = NO3(-) and ClO4(-)) and flexible bis(pyridyl)
 ligands with a chelating spacer: syntheses, structures and
 photoluminescence properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5837
_journal_page_last               5847
_journal_paper_doi               10.1039/c5dt00265f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C15 H20 Ag N4, Cl O4'
_chemical_formula_sum            'C15 H20 Ag Cl N4 O4'
_chemical_formula_weight         463.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-02 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.162(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8204(5)
_cell_length_b                   11.0676(4)
_cell_length_c                   17.5147(4)
_cell_measurement_reflns_used    1394
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.97
_cell_volume                     1900.74(13)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2013)
;
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7159
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.8667
_exptl_absorpt_correction_T_min  0.8003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4352
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0519
_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)+(0.0578P)²+1.4787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                2659
_reflns_number_total             4352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00265f2.cif
_cod_data_source_block           dcomplex4
_cod_depositor_comments
'Adding full bibliography for 7034023--7034030.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7034026
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.52040(5) 0.24016(4) 0.59211(2) 0.0744(2) Uani 1 1 d . . .
Cl1 Cl 0.96647(15) 0.70926(12) 0.26582(7) 0.0651(3) Uani 1 1 d . . .
O1 O 0.8927(9) 0.6071(7) 0.2399(7) 0.141(4) Uani 0.639(5) 1 d P A 1
O1' O 0.9554(18) 0.5942(14) 0.3034(13) 0.141(4) Uani 0.361(5) 1 d P A 2
O2 O 1.0424(10) 0.7624(7) 0.2078(5) 0.118(2) Uani 0.639(5) 1 d P A 1
O2' O 0.9066(17) 0.7012(15) 0.1930(8) 0.118(2) Uani 0.361(5) 1 d P A 2
O3 O 1.0729(14) 0.6752(12) 0.3195(6) 0.178(5) Uani 0.639(5) 1 d P A 1
O3' O 1.103(3) 0.725(2) 0.2665(14) 0.178(5) Uani 0.361(5) 1 d P A 2
O4 O 0.880(3) 0.8040(15) 0.2941(11) 0.100(4) Uani 0.639(5) 1 d P A 1
O4' O 0.898(6) 0.777(3) 0.314(2) 0.100(4) Uani 0.361(5) 1 d P A 2
N1 N 0.6425(5) 0.3726(4) 0.5245(2) 0.0703(12) Uani 1 1 d . . .
N2 N 0.5993(4) 0.6503(3) 0.31425(19) 0.0539(9) Uani 1 1 d D . .
H2N H 0.680(2) 0.679(5) 0.317(3) 0.081 Uiso 1 1 d D . .
N3 N 0.4079(4) 0.9016(3) 0.3131(2) 0.0568(10) Uani 1 1 d D . .
H3N H 0.477(4) 0.950(4) 0.319(3) 0.085 Uiso 1 1 d D . .
N4 N 0.3566(5) 1.1120(4) 0.5230(2) 0.0697(11) Uani 1 1 d . . .
C1 C 0.6055(5) 0.4049(4) 0.4528(2) 0.0605(12) Uani 1 1 d . . .
H1A H 0.5339 0.3626 0.4283 0.073 Uiso 1 1 calc R . .
C2 C 0.6642(6) 0.4948(4) 0.4125(3) 0.0605(12) Uani 1 1 d . . .
C3 C 0.7691(8) 0.5559(7) 0.4492(3) 0.109(2) Uani 1 1 d . . .
H3A H 0.8134 0.6176 0.4243 0.131 Uiso 1 1 calc R . .
C4 C 0.8091(9) 0.5252(8) 0.5236(4) 0.145(4) Uani 1 1 d . . .
H4A H 0.8788 0.5674 0.5500 0.174 Uiso 1 1 calc R . .
C5 C 0.7446(8) 0.4319(7) 0.5578(3) 0.107(2) Uani 1 1 d . . .
H5A H 0.7747 0.4095 0.6070 0.128 Uiso 1 1 calc R . .
C6 C 0.6151(6) 0.5213(4) 0.3317(2) 0.0650(14) Uani 1 1 d . . .
H6A H 0.6791 0.4867 0.2976 0.078 Uiso 1 1 calc R . .
H6B H 0.5280 0.4816 0.3215 0.078 Uiso 1 1 calc R . .
C7 C 0.5482(6) 0.6670(4) 0.2347(2) 0.0697(15) Uani 1 1 d . . .
H7A H 0.4612 0.6260 0.2273 0.084 Uiso 1 1 calc R . .
H7B H 0.6112 0.6287 0.2014 0.084 Uiso 1 1 calc R . .
C8 C 0.5299(6) 0.7974(5) 0.2106(3) 0.0695(14) Uani 1 1 d . . .
H8A H 0.6069 0.8433 0.2323 0.083 Uiso 1 1 calc R . .
H8B H 0.5332 0.8014 0.1554 0.083 Uiso 1 1 calc R . .
C9 C 0.4006(6) 0.8586(5) 0.2329(2) 0.0675(14) Uani 1 1 d . . .
H9A H 0.3819 0.9268 0.1992 0.081 Uiso 1 1 calc R . .
H9B H 0.3253 0.8022 0.2258 0.081 Uiso 1 1 calc R . .
C10 C 0.2844(5) 0.9710(4) 0.3289(2) 0.0627(13) Uani 1 1 d . . .
H10A H 0.2044 0.9251 0.3116 0.075 Uiso 1 1 calc R . .
H10B H 0.2840 1.0461 0.3003 0.075 Uiso 1 1 calc R . .
C11 C 0.3571(6) 1.0858(4) 0.4486(3) 0.0633(13) Uani 1 1 d . . .
H11A H 0.4154 1.1296 0.4190 0.076 Uiso 1 1 calc R . .
C12 C 0.2773(5) 0.9986(4) 0.4129(3) 0.0578(12) Uani 1 1 d . . .
C13 C 0.1926(7) 0.9335(6) 0.4569(3) 0.094(2) Uani 1 1 d . . .
H13A H 0.1366 0.8736 0.4351 0.112 Uiso 1 1 calc R . .
C14 C 0.1920(8) 0.9585(7) 0.5337(3) 0.120(3) Uani 1 1 d . . .
H14A H 0.1375 0.9136 0.5649 0.144 Uiso 1 1 calc R . .
C15 C 0.2717(7) 1.0494(6) 0.5640(3) 0.092(2) Uani 1 1 d . . .
H15A H 0.2662 1.0682 0.6155 0.111 Uiso 1 1 calc R . .
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'
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 N3 130.56(15) . 3_666
N1 Ag1 N2 108.88(14) . 3_666
N3 Ag1 N2 89.64(13) 3_666 3_666
N1 Ag1 N4 118.28(15) . 1_545
N3 Ag1 N4 97.25(14) 3_666 1_545
N2 Ag1 N4 107.53(14) 3_666 1_545
O4' Cl1 O3' 117(3) . .
O4' Cl1 O2' 115(2) . .
O3' Cl1 O2' 112.9(12) . .
O4' Cl1 O1 113(2) . .
O3' Cl1 O1 126.9(10) . .
O2' Cl1 O1 57.5(7) . .
O4' Cl1 O3 96(2) . .
O3' Cl1 O3 48.2(10) . .
O2' Cl1 O3 149.1(8) . .
O1 Cl1 O3 110.4(7) . .
O4' Cl1 O2 121.3(15) . .
O3' Cl1 O2 52.7(10) . .
O2' Cl1 O2 65.1(7) . .
O1 Cl1 O2 112.6(6) . .
O3 Cl1 O2 100.8(7) . .
O4' Cl1 O1' 98.9(14) . .
O3' Cl1 O1' 102.1(12) . .
O2' Cl1 O1' 109.1(10) . .
O1 Cl1 O1' 52.1(7) . .
O3 Cl1 O1' 62.2(8) . .
O2 Cl1 O1' 138.5(8) . .
O3' Cl1 O4 120.1(15) . .
O2' Cl1 O4 97.8(11) . .
O1 Cl1 O4 113.0(12) . .
O3 Cl1 O4 112.9(10) . .
O2 Cl1 O4 106.5(7) . .
O1' Cl1 O4 114.9(9) . .
C5 N1 C1 116.5(5) . .
C5 N1 Ag1 120.4(4) . .
C1 N1 Ag1 122.6(4) . .
C6 N2 C7 110.4(4) . .
C6 N2 Ag1 113.5(3) . 3_666
C7 N2 Ag1 115.5(3) . 3_666
C6 N2 H2N 105(4) . .
C7 N2 H2N 106(4) . .
Ag1 N2 H2N 105(4) 3_666 .
C10 N3 C9 110.3(4) . .
C10 N3 Ag1 115.5(3) . 3_666
C9 N3 Ag1 116.7(3) . 3_666
C10 N3 H3N 108(4) . .
C9 N3 H3N 108(4) . .
Ag1 N3 H3N 97(4) 3_666 .
C15 N4 C11 116.9(5) . .
C15 N4 Ag1 117.1(4) . 1_565
C11 N4 Ag1 125.3(4) . 1_565
N1 C1 C2 125.5(5) . .
N1 C1 H1A 117.3 . .
C2 C1 H1A 117.3 . .
C3 C2 C1 116.6(5) . .
C3 C2 C6 122.8(5) . .
C1 C2 C6 120.5(5) . .
C2 C3 C4 119.3(6) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
C5 C4 C3 118.9(7) . .
C5 C4 H4A 120.5 . .
C3 C4 H4A 120.5 . .
N1 C5 C4 123.2(6) . .
N1 C5 H5A 118.4 . .
C4 C5 H5A 118.4 . .
N2 C6 C2 114.4(4) . .
N2 C6 H6A 108.7 . .
C2 C6 H6A 108.7 . .
N2 C6 H6B 108.7 . .
C2 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
N2 C7 C8 114.5(4) . .
N2 C7 H7A 108.6 . .
C8 C7 H7A 108.6 . .
N2 C7 H7B 108.6 . .
C8 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
C9 C8 C7 116.4(4) . .
C9 C8 H8A 108.2 . .
C7 C8 H8A 108.2 . .
C9 C8 H8B 108.2 . .
C7 C8 H8B 108.2 . .
H8A C8 H8B 107.3 . .
N3 C9 C8 113.1(4) . .
N3 C9 H9A 109.0 . .
C8 C9 H9A 109.0 . .
N3 C9 H9B 109.0 . .
C8 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
N3 C10 C12 111.8(4) . .
N3 C10 H10A 109.3 . .
C12 C10 H10A 109.3 . .
N3 C10 H10B 109.3 . .
C12 C10 H10B 109.3 . .
H10A C10 H10B 107.9 . .
N4 C11 C12 124.4(5) . .
N4 C11 H11A 117.8 . .
C12 C11 H11A 117.8 . .
C13 C12 C11 117.6(5) . .
C13 C12 C10 120.3(5) . .
C11 C12 C10 122.1(4) . .
C12 C13 C14 118.7(6) . .
C12 C13 H13A 120.6 . .
C14 C13 H13A 120.6 . .
C15 C14 C13 119.8(6) . .
C15 C14 H14A 120.1 . .
C13 C14 H14A 120.1 . .
N4 C15 C14 122.6(5) . .
N4 C15 H15A 118.7 . .
C14 C15 H15A 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.268(4) .
Ag1 N3 2.363(4) 3_666
Ag1 N2 2.399(4) 3_666
Ag1 N4 2.419(4) 1_545
Cl1 O4' 1.33(4) .
Cl1 O3' 1.35(3) .
Cl1 O2' 1.377(16) .
Cl1 O1 1.405(8) .
Cl1 O3 1.417(10) .
Cl1 O2 1.421(7) .
Cl1 O1' 1.440(19) .
Cl1 O4 1.45(2) .
N1 C5 1.308(7) .
N1 C1 1.336(6) .
N2 C6 1.467(6) .
N2 C7 1.467(6) .
N2 Ag1 2.399(4) 3_666
N2 H2N 0.85(3) .
N3 C10 1.474(6) .
N3 C9 1.482(5) .
N3 Ag1 2.363(4) 3_666
N3 H3N 0.86(3) .
N4 C15 1.326(7) .
N4 C11 1.335(5) .
N4 Ag1 2.419(4) 1_565
C1 C2 1.365(6) .
C1 H1A 0.9300 .
C2 C3 1.364(8) .
C2 C6 1.499(6) .
C3 C4 1.383(8) .
C3 H3A 0.9300 .
C4 C5 1.367(9) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.511(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.510(7) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C12 1.508(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.371(6) .
C11 H11A 0.9300 .
C12 C13 1.369(7) .
C13 C14 1.374(8) .
C13 H13A 0.9300 .
C14 C15 1.364(9) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N O4 0.85(3) 2.45(3) 3.28(3) 162(5) .
N3 H3N O1 0.86(3) 2.43(3) 3.173(9) 145(5) 2_655
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
N3 Ag1 N1 C5 -40.3(6) 3_666
N2 Ag1 N1 C5 66.2(5) 3_666
N4 Ag1 N1 C5 -170.8(5) 1_545
N3 Ag1 N1 C1 147.9(3) 3_666
N2 Ag1 N1 C1 -105.6(4) 3_666
N4 Ag1 N1 C1 17.4(4) 1_545
C5 N1 C1 C2 -0.9(8) .
Ag1 N1 C1 C2 171.3(4) .
N1 C1 C2 C3 0.0(8) .
N1 C1 C2 C6 178.9(5) .
C1 C2 C3 C4 -0.5(11) .
C6 C2 C3 C4 -179.4(7) .
C2 C3 C4 C5 1.8(14) .
C1 N1 C5 C4 2.2(11) .
Ag1 N1 C5 C4 -170.1(7) .
C3 C4 C5 N1 -2.8(14) .
C7 N2 C6 C2 -178.7(4) .
Ag1 N2 C6 C2 -47.2(5) 3_666
C3 C2 C6 N2 -45.1(8) .
C1 C2 C6 N2 136.1(5) .
C6 N2 C7 C8 -179.3(4) .
Ag1 N2 C7 C8 50.2(5) 3_666
N2 C7 C8 C9 -81.1(6) .
C10 N3 C9 C8 174.3(4) .
Ag1 N3 C9 C8 -51.3(5) 3_666
C7 C8 C9 N3 80.9(6) .
C9 N3 C10 C12 170.6(4) .
Ag1 N3 C10 C12 35.5(5) 3_666
C15 N4 C11 C12 -0.7(8) .
Ag1 N4 C11 C12 169.2(4) 1_565
N4 C11 C12 C13 -0.7(8) .
N4 C11 C12 C10 -178.6(5) .
N3 C10 C12 C13 -102.7(6) .
N3 C10 C12 C11 75.2(6) .
C11 C12 C13 C14 -0.1(9) .
C10 C12 C13 C14 177.9(6) .
C12 C13 C14 C15 2.1(12) .
C11 N4 C15 C14 2.8(10) .
Ag1 N4 C15 C14 -167.9(6) 1_565
C13 C14 C15 N4 -3.6(12) .
