#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:41:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179419 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/16/4331607.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331607
loop_
_publ_author_name
'Wu, Huang-Chun'
'Thanasekaran, P.'
'Tsai, Chi-Hwe'
'Wu, Jing-Yun'
'Huang, Sheng-Ming'
'Wen, Yuh-Sheng'
'Lu, Kuang-Lieh'
_publ_section_title
;
 Self-Assembly, Reorganization, and Photophysical Properties of
 Silver(I)−Schiff-Base Molecular Rectangle and Polymeric Array
 Species
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              295
_journal_page_last               303
_journal_paper_doi               10.1021/ic051235k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C20 H22 Ag2 Cl1 N4 O2'
_chemical_formula_sum            'C38 H31 Ag2 Cl2 N9 O8'
_chemical_formula_weight         1028.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 113.535(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.7440(18)
_cell_length_b                   10.2680(8)
_cell_length_c                   14.7940(12)
_cell_measurement_reflns_used    49596
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      1.958
_cell_volume                     4003.1(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11908
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.9809
_exptl_absorpt_correction_T_min  0.8135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0559
_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)+(0.0813P)²+0.8806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                2090
_reflns_number_total             3513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051235ksup1.cif
_cod_data_source_block           2985
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4331607
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ag1 Ag 0.15614(2) 0.50895(5) 0.05991(4) 0.0741(3) Uani 1 1 d .
Cl1 Cl 0.11943(7) 0.0417(2) 0.06319(13) 0.0724(5) Uani 1 1 d .
O1 O 0.0893(3) 0.0183(7) 0.1167(5) 0.139(3) Uani 1 1 d .
O2 O 0.1300(4) 0.1746(7) 0.0673(5) 0.185(4) Uani 1 1 d .
O3 O 0.0926(3) 0.0119(6) -0.0380(5) 0.131(3) Uani 1 1 d .
O4 O 0.1632(3) -0.0228(10) 0.1043(8) 0.194(5) Uani 1 1 d .
N1 N 0.08538(18) 0.6118(5) 0.0596(4) 0.0591(14) Uani 1 1 d .
N2 N 0.13951(19) 0.4250(5) 0.1952(3) 0.0511(12) Uani 1 1 d .
N3 N 0.26805(18) 0.0541(5) 0.4522(3) 0.0509(12) Uani 1 1 d .
N4 N 0.3389(2) -0.1197(5) 0.5677(4) 0.0635(14) Uani 1 1 d .
N5 N 0.0000 0.2761(18) 0.2500 0.132(6) Uani 1 2 d S
C1 C 0.0600(3) 0.7081(7) 0.0014(5) 0.075(2) Uani 1 1 d .
H1 H 0.0731 0.7472 -0.0425 0.090 Uiso 1 1 d R
C2 C 0.0142(3) 0.7573(9) -0.0031(6) 0.092(3) Uani 1 1 d .
H2 H -0.0010 0.8291 -0.0464 0.111 Uiso 1 1 d R
C3 C -0.0054(3) 0.6992(9) 0.0575(7) 0.106(3) Uani 1 1 d .
H3 H -0.0380 0.7231 0.0559 0.127 Uiso 1 1 d R
C4 C 0.0206(3) 0.5997(8) 0.1199(6) 0.090(3) Uani 1 1 d .
H4 H 0.0078 0.5620 0.1648 0.108 Uiso 1 1 d R
C5 C 0.0663(2) 0.5602(7) 0.1215(5) 0.0575(16) Uani 1 1 d .
C6 C 0.0966(3) 0.4611(7) 0.1908(5) 0.0626(18) Uani 1 1 d .
H6 H 0.0839 0.4239 0.2360 0.075 Uiso 1 1 d R
C7 C 0.1691(2) 0.3319(6) 0.2644(4) 0.0489(15) Uani 1 1 d .
C8 C 0.1497(2) 0.2371(7) 0.3062(5) 0.0637(18) Uani 1 1 d .
H8 H 0.1140 0.2348 0.2909 0.076 Uiso 1 1 d R
C9 C 0.1809(2) 0.1451(7) 0.3692(5) 0.0648(18) Uani 1 1 d .
H9 H 0.1670 0.0797 0.3977 0.078 Uiso 1 1 d R
C10 C 0.2325(2) 0.1468(6) 0.3921(4) 0.0510(15) Uani 1 1 d .
C11 C 0.2524(2) 0.2425(6) 0.3513(4) 0.0556(16) Uani 1 1 d .
H11 H 0.2880 0.2464 0.3661 0.067 Uiso 1 1 d R
C12 C 0.2210(2) 0.3336(7) 0.2887(5) 0.0624(17) Uani 1 1 d .
H12 H 0.2342 0.4018 0.2613 0.075 Uiso 1 1 d R
C13 C 0.2581(2) -0.0164(6) 0.5136(5) 0.0557(17) Uani 1 1 d .
H13 H 0.2259 -0.0091 0.5183 0.067 Uiso 1 1 d R
C14 C 0.2942(2) -0.1129(6) 0.5750(4) 0.0511(15) Uani 1 1 d .
C15 C 0.2822(3) -0.1922(7) 0.6379(5) 0.0663(18) Uani 1 1 d .
H15 H 0.2498 -0.1857 0.6424 0.080 Uiso 1 1 d R
C16 C 0.3169(3) -0.2805(7) 0.6952(5) 0.0687(19) Uani 1 1 d .
H16 H 0.3089 -0.3366 0.7388 0.082 Uiso 1 1 d R
C17 C 0.3635(3) -0.2891(7) 0.6891(5) 0.075(2) Uani 1 1 d .
H17 H 0.3873 -0.3530 0.7289 0.090 Uiso 1 1 d R
C18 C 0.3722(3) -0.2047(7) 0.6242(5) 0.076(2) Uani 1 1 d .
H18 H 0.4051 -0.2063 0.6220 0.091 Uiso 1 1 d R
C19 C 0.0000 0.028(2) 0.2500 0.185(10) Uani 1 2 d S
H19 H 0.0126 -0.0189 0.3113 0.222 Uiso 1 1 d R
C20 C 0.0000 0.167(3) 0.2500 0.121(7) Uani 1 2 d S
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'
Ag Ag -0.8971 1.1015 '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'
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'
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 140.72(18) . 4
N1 Ag1 N4 126.54(18) . 4
N3 Ag1 N4 71.84(18) 4 4
N1 Ag1 N2 72.19(18) . .
N3 Ag1 N2 130.37(17) 4 .
N4 Ag1 N2 124.35(17) 4 .
O4 Cl1 O2 108.5(7) . .
O4 Cl1 O1 109.8(5) . .
O2 Cl1 O1 108.3(5) . .
O4 Cl1 O3 113.0(6) . .
O2 Cl1 O3 105.9(4) . .
O1 Cl1 O3 111.1(5) . .
C1 N1 C5 117.8(5) . .
C1 N1 Ag1 127.3(4) . .
C5 N1 Ag1 114.8(4) . .
C6 N2 C7 121.9(5) . .
C6 N2 Ag1 111.6(4) . .
C7 N2 Ag1 126.0(3) . .
C13 N3 C10 121.0(5) . .
C13 N3 Ag1 115.3(4) . 4_545
C10 N3 Ag1 123.6(3) . 4_545
C18 N4 C14 117.6(5) . .
C18 N4 Ag1 128.2(4) . 4_545
C14 N4 Ag1 113.8(4) . 4_545
N1 C1 C2 124.8(6) . .
N1 C1 H1 119.3 . .
C2 C1 H1 115.9 . .
C3 C2 C1 116.2(7) . .
C3 C2 H2 125.0 . .
C1 C2 H2 118.9 . .
C2 C3 C4 120.3(7) . .
C2 C3 H3 121.7 . .
C4 C3 H3 117.9 . .
C5 C4 C3 119.4(7) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.5 . .
N1 C5 C4 121.3(6) . .
N1 C5 C6 117.4(5) . .
C4 C5 C6 121.2(6) . .
N2 C6 C5 122.4(6) . .
N2 C6 H6 118.8 . .
C5 C6 H6 118.7 . .
C8 C7 C12 118.4(6) . .
C8 C7 N2 124.7(5) . .
C12 C7 N2 116.9(5) . .
C9 C8 C7 121.1(6) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.7 . .
C8 C9 C10 120.1(6) . .
C8 C9 H9 120.3 . .
C10 C9 H9 119.6 . .
C9 C10 C11 119.3(6) . .
C9 C10 N3 125.3(5) . .
C11 C10 N3 115.4(5) . .
C12 C11 C10 120.2(5) . .
C12 C11 H11 118.7 . .
C10 C11 H11 121.1 . .
C11 C12 C7 121.0(6) . .
C11 C12 H12 121.3 . .
C7 C12 H12 117.7 . .
N3 C13 C14 121.5(5) . .
N3 C13 H13 120.2 . .
C14 C13 H13 118.3 . .
N4 C14 C15 122.1(6) . .
N4 C14 C13 116.9(5) . .
C15 C14 C13 121.0(5) . .
C16 C15 C14 119.6(6) . .
C16 C15 H15 119.4 . .
C14 C15 H15 120.9 . .
C15 C16 C17 119.3(6) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C16 C17 C18 116.8(7) . .
C16 C17 H17 118.4 . .
C18 C17 H17 124.7 . .
N4 C18 C17 124.5(6) . .
N4 C18 H18 117.8 . .
C17 C18 H18 117.6 . .
C20 C19 H19 120.0 . .
N5 C20 C19 180.000(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.290(5) .
Ag1 N3 2.304(5) 4
Ag1 N4 2.356(5) 4
Ag1 N2 2.396(4) .
Cl1 O4 1.334(7) .
Cl1 O2 1.394(7) .
Cl1 O1 1.407(7) .
Cl1 O3 1.417(7) .
N1 C1 1.323(8) .
N1 C5 1.349(7) .
N2 C6 1.265(8) .
N2 C7 1.411(7) .
N3 C13 1.279(7) .
N3 C10 1.420(7) .
N3 Ag1 2.304(5) 4_545
N4 C18 1.318(8) .
N4 C14 1.334(7) .
N4 Ag1 2.356(5) 4_545
N5 C20 1.12(2) .
C1 C2 1.384(9) .
C1 H1 0.9592 .
C2 C3 1.372(10) .
C2 H2 0.9598 .
C3 C4 1.381(10) .
C3 H3 0.9597 .
C4 C5 1.367(8) .
C4 H4 0.9600 .
C5 C6 1.459(9) .
C6 H6 0.9598 .
C7 C8 1.383(8) .
C7 C12 1.390(8) .
C8 C9 1.377(9) .
C8 H8 0.9588 .
C9 C10 1.383(8) .
C9 H9 0.9607 .
C10 C11 1.390(8) .
C11 C12 1.370(8) .
C11 H11 0.9580 .
C12 H12 0.9599 .
C13 C14 1.459(8) .
C13 H13 0.9584 .
C14 C15 1.379(8) .
C15 C16 1.364(9) .
C15 H15 0.9621 .
C16 C17 1.380(9) .
C16 H16 0.9587 .
C17 C18 1.388(9) .
C17 H17 0.9611 .
C18 H18 0.9593 .
C19 C20 1.43(2) .
C19 H19 0.9598 .
