#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:36:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180046 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/40/7034028.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_7034028
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, N O3, H2 O'
_chemical_formula_sum            'C15 H22 Ag N5 O4'
_chemical_formula_weight         444.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   8.6068(3)
_cell_length_b                   24.6534(10)
_cell_length_c                   35.7404(16)
_cell_measurement_reflns_used    1418
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      3.47
_cell_volume                     7583.6(5)
_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      295(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4484
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.8711
_exptl_absorpt_correction_T_min  0.8277
_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    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.987
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2173
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0764
_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)+(0.1392P)²+42.5757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2179
_refine_ls_wR_factor_ref         0.2426
_reflns_number_gt                1408
_reflns_number_total             2173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00265f2.cif
_cod_data_source_block           complex6
_cod_depositor_comments
'Adding full bibliography for 7034023--7034030.cif.'
_cod_original_sg_symbol_H-M      'F ddd'
_cod_database_code               7034028
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
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 0.3750 0.3750 0.29155(2) 0.0494(4) Uani 1 2 d S . .
O1W O 0.6250 0.2567(4) 0.1250 0.081(3) Uani 1 2 d S . .
H1W H 0.6950 0.2760 0.1154 0.122 Uiso 1 1 d R . .
N1 N 0.5774(8) 0.3275(3) 0.2615(2) 0.0542(18) Uani 1 1 d . . .
N2 N 0.8093(6) 0.1855(2) 0.17883(16) 0.0355(12) Uani 1 1 d . . .
H2 H 0.7563 0.2076 0.1643 0.043 Uiso 1 1 calc R . .
C1 C 0.6275(10) 0.2812(4) 0.2781(2) 0.054(2) Uani 1 1 d . . .
H1 H 0.5896 0.2726 0.3017 0.065 Uiso 1 1 calc R . .
C2 C 0.7329(9) 0.2460(3) 0.2614(2) 0.0494(19) Uani 1 1 d . . .
H2A H 0.7648 0.2148 0.2739 0.059 Uiso 1 1 calc R . .
C3 C 0.7894(9) 0.2574(3) 0.2266(2) 0.0460(19) Uani 1 1 d . . .
C4 C 0.7417(10) 0.3044(4) 0.2101(2) 0.054(2) Uani 1 1 d . . .
H4 H 0.7789 0.3138 0.1865 0.065 Uiso 1 1 calc R . .
C5 C 0.6392(11) 0.3377(4) 0.2282(3) 0.062(2) Uani 1 1 d . . .
H5 H 0.6107 0.3697 0.2163 0.074 Uiso 1 1 calc R . .
C6 C 0.8985(10) 0.2196(4) 0.2059(3) 0.053(2) Uani 1 1 d . . .
H6A H 0.9760 0.2406 0.1926 0.063 Uiso 1 1 calc R . .
H6B H 0.9517 0.1964 0.2237 0.063 Uiso 1 1 calc R . .
C7 C 0.9185(8) 0.1549(3) 0.1547(2) 0.0439(17) Uani 1 1 d . . .
H7A H 0.9771 0.1291 0.1695 0.053 Uiso 1 1 calc R . .
H7B H 0.9911 0.1795 0.1428 0.053 Uiso 1 1 calc R . .
C8 C 0.8227(11) 0.1250 0.1250 0.038(2) Uani 1 2 d S . .
H8A H 0.7561 0.0989 0.1375 0.046 Uiso 0.50 1 calc PR . .
H8B H 0.7561 0.1511 0.1125 0.046 Uiso 0.50 1 calc PR . .
O1 O 0.8856(14) 0.3171(7) 0.0971(5) 0.105(3) Uani 0.50 1 d PDU A -1
O2 O 1.0454(17) 0.2717(6) 0.1282(5) 0.105(3) Uani 0.50 1 d PD A -1
O3 O 1.1211(16) 0.3385(7) 0.0984(5) 0.105(3) Uani 0.50 1 d PD A -1
N3 N 1.0158(14) 0.3091(5) 0.1078(3) 0.087(5) Uani 0.50 1 d PDU A -1
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
N1 Ag1 N1 125.9(4) 14 .
N1 Ag1 N2 112.2(2) 14 22
N1 Ag1 N2 91.2(2) . 22
N1 Ag1 N2 91.2(2) 14 21_655
N1 Ag1 N2 112.2(2) . 21_655
N2 Ag1 N2 128.1(3) 22 21_655
C5 N1 C1 115.0(8) . .
C5 N1 Ag1 127.6(7) . .
C1 N1 Ag1 117.0(5) . .
C7 N2 C6 109.8(5) . .
C7 N2 Ag1 110.9(4) . 21_655
C6 N2 Ag1 113.6(5) . 21_655
C7 N2 H2 107.5 . .
C6 N2 H2 107.5 . .
Ag1 N2 H2 107.5 21_655 .
N1 C1 C2 123.2(8) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 119.6(8) . .
C3 C2 H2A 120.2 . .
C1 C2 H2A 120.2 . .
C4 C3 C2 117.6(7) . .
C4 C3 C6 119.9(8) . .
C2 C3 C6 122.5(8) . .
C3 C4 C5 120.0(8) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
N1 C5 C4 124.7(9) . .
N1 C5 H5 117.7 . .
C4 C5 H5 117.7 . .
N2 C6 C3 110.1(6) . .
N2 C6 H6A 109.6 . .
C3 C6 H6A 109.6 . .
N2 C6 H6B 109.6 . .
C3 C6 H6B 109.6 . .
H6A C6 H6B 108.2 . .
N2 C7 C8 107.8(5) . .
N2 C7 H7A 110.1 . .
C8 C7 H7A 110.1 . .
N2 C7 H7B 110.1 . .
C8 C7 H7B 110.1 . .
H7A C7 H7B 108.5 . .
C7 C8 C7 114.9(8) 3 .
C7 C8 H8A 108.6 3 .
C7 C8 H8A 108.6 . .
C7 C8 H8B 108.6 3 .
C7 C8 H8B 108.6 . .
H8A C8 H8B 107.5 . .
O1 N3 O2 121.1(10) . .
O1 N3 O3 120.8(10) . .
O2 N3 O3 118.1(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.357(7) 14
Ag1 N1 2.357(7) .
Ag1 N2 2.421(6) 22
Ag1 N2 2.421(6) 21_655
O1W H1W 0.8492 .
N1 C5 1.329(11) .
N1 C1 1.356(12) .
N2 C7 1.483(9) .
N2 C6 1.495(9) .
N2 Ag1 2.421(6) 21_655
N2 H2 0.8800 .
C1 C2 1.390(12) .
C1 H1 0.9300 .
C2 C3 1.367(11) .
C2 H2A 0.9300 .
C3 C4 1.362(12) .
C3 C6 1.515(11) .
C4 C5 1.369(13) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.532(9) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C7 1.532(9) 3
C8 H8A 0.9700 .
C8 H8B 0.9700 .
O1 N3 1.201(8) .
O2 N3 1.202(8) .
O3 N3 1.209(8) .
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
O1W H1W O1 0.85 2.04 2.870(15) 172.0
N2 H2 O1W 0.88 2.17 3.050(8) 175.2
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
_geom_torsion_site_symmetry_4
N1 Ag1 N1 C5 28.6(7) 14 .
N2 Ag1 N1 C5 -90.1(7) 22 .
N2 Ag1 N1 C5 137.4(7) 21_655 .
N1 Ag1 N1 C1 -144.2(6) 14 .
N2 Ag1 N1 C1 97.1(6) 22 .
N2 Ag1 N1 C1 -35.4(7) 21_655 .
C5 N1 C1 C2 -1.4(12) . .
Ag1 N1 C1 C2 172.3(6) . .
N1 C1 C2 C3 -0.6(12) . .
C1 C2 C3 C4 1.7(11) . .
C1 C2 C3 C6 -177.0(7) . .
C2 C3 C4 C5 -0.9(12) . .
C6 C3 C4 C5 177.9(8) . .
C1 N1 C5 C4 2.3(13) . .
Ag1 N1 C5 C4 -170.6(7) . .
C3 C4 C5 N1 -1.2(14) . .
C7 N2 C6 C3 171.2(7) . .
Ag1 N2 C6 C3 -64.0(8) 21_655 .
C4 C3 C6 N2 -80.9(9) . .
C2 C3 C6 N2 97.8(9) . .
C6 N2 C7 C8 -174.5(6) . .
Ag1 N2 C7 C8 59.2(6) 21_655 .
N2 C7 C8 C7 174.8(7) . 3
