#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:07:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180248 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/34/7113401.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_7113401
loop_
_publ_author_name
'Wu, Chuan-De'
'Ngo, Helen L.'
'Lin, Wenbin'
_publ_section_title
;
 Luminescent homochiral silver(I) lamellar coordination networks built
 from helical chains.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1588
_journal_page_last               1589
_journal_paper_doi               10.1039/b403609c
_journal_year                    2004
_chemical_formula_sum            'C72 H56 Ag N5 O7'
_chemical_formula_weight         1211.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 95.92(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   33.739(16)
_cell_length_b                   9.704(3)
_cell_length_c                   8.672(2)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      3.52
_cell_volume                     2824.1(17)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11493
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8493
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.019(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4853
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_gt           0.0262
_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)+(0.0315P)²+0.4619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                4670
_reflns_number_total             4853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403609c.txt
_cod_data_source_block           data1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7113401
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0287
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Ag1 Ag 0.5000 0.89042(2) 0.5000 0.02792(8) Uani 1 2 d S
O1 O 0.84474(5) 0.54053(17) 0.59605(17) 0.0272(4) Uani 1 1 d .
O2 O 0.77231(5) 0.76889(19) 0.42707(18) 0.0315(4) Uani 1 1 d .
O3 O 0.98610(5) 0.8980(3) 0.88127(18) 0.0413(4) Uani 1 1 d .
O4 O 1.0000 1.0888(3) 1.0000 0.0520(8) Uani 1 2 d S
N1 N 0.97605(6) 0.4525(2) 1.2599(2) 0.0246(4) Uani 1 1 d .
N2 N 0.55597(6) 0.7450(2) 0.4605(2) 0.0279(5) Uani 1 1 d .
N3 N 1.0000 0.9616(3) 1.0000 0.0268(6) Uani 1 2 d S
C1 C 0.96486(7) 0.3518(2) 1.1590(3) 0.0270(6) Uani 1 1 d .
H1A H 0.9695 0.2610 1.1903 0.032 Uiso 1 1 calc R
C2 C 0.94683(7) 0.3754(3) 1.0113(2) 0.0257(5) Uani 1 1 d .
H2A H 0.9394 0.3017 0.9462 0.031 Uiso 1 1 calc R
C3 C 0.93984(7) 0.5103(3) 0.9601(3) 0.0235(5) Uani 1 1 d .
C4 C 0.95255(8) 0.6145(3) 1.0634(3) 0.0281(6) Uani 1 1 d .
H4A H 0.9491 0.7064 1.0344 0.034 Uiso 1 1 calc R
C5 C 0.97030(7) 0.5815(3) 1.2091(3) 0.0260(5) Uani 1 1 d .
H5A H 0.9787 0.6532 1.2758 0.031 Uiso 1 1 calc R
C6 C 0.91918(7) 0.5367(3) 0.8053(3) 0.0260(5) Uani 1 1 d .
H6A H 0.9038 0.4663 0.7571 0.031 Uiso 1 1 calc R
C7 C 0.92119(8) 0.6556(3) 0.7303(3) 0.0261(6) Uani 1 1 d .
H7A H 0.9370 0.7235 0.7811 0.031 Uiso 1 1 calc R
C8 C 0.90142(7) 0.6928(3) 0.5765(3) 0.0239(5) Uani 1 1 d .
C9 C 0.91908(7) 0.7896(3) 0.4911(3) 0.0267(5) Uani 1 1 d .
H9A H 0.9425 0.8310 0.5341 0.032 Uiso 1 1 calc R
C10 C 0.90321(7) 0.8294(3) 0.3400(3) 0.0255(5) Uani 1 1 d .
C11 C 0.92183(8) 0.9297(2) 0.2543(3) 0.0299(6) Uani 1 1 d .
H11A H 0.9449 0.9727 0.2982 0.036 Uiso 1 1 calc R
C12 C 0.90639(9) 0.9643(3) 0.1076(3) 0.0357(6) Uani 1 1 d .
H12A H 0.9188 1.0310 0.0523 0.043 Uiso 1 1 calc R
C13 C 0.87191(7) 0.8991(5) 0.0412(2) 0.0387(6) Uani 1 1 d .
H13A H 0.8617 0.9220 -0.0592 0.046 Uiso 1 1 calc R
C14 C 0.85285(8) 0.8019(3) 0.1209(3) 0.0314(6) Uani 1 1 d .
H14A H 0.8300 0.7596 0.0740 0.038 Uiso 1 1 calc R
C15 C 0.86761(7) 0.7652(3) 0.2742(3) 0.0252(5) Uani 1 1 d .
C16 C 0.84791(7) 0.6681(2) 0.3642(2) 0.0217(5) Uani 1 1 d .
C17 C 0.86446(7) 0.6358(2) 0.5123(3) 0.0223(5) Uani 1 1 d .
C18 C 0.82500(9) 0.6001(3) 0.7187(3) 0.0370(6) Uani 1 1 d .
H18A H 0.8123 0.5288 0.7723 0.056 Uiso 1 1 calc R
H18B H 0.8053 0.6649 0.6760 0.056 Uiso 1 1 calc R
H18C H 0.8442 0.6466 0.7900 0.056 Uiso 1 1 calc R
C19 C 0.76890(8) 0.8909(5) 0.3343(3) 0.0435(6) Uani 1 1 d .
H19A H 0.7679 0.9700 0.4002 0.065 Uiso 1 1 calc R
H19B H 0.7450 0.8866 0.2643 0.065 Uiso 1 1 calc R
H19C H 0.7915 0.8980 0.2761 0.065 Uiso 1 1 calc R
C20 C 0.80959(7) 0.6003(2) 0.3029(2) 0.0226(5) Uani 1 1 d .
C21 C 0.81046(7) 0.4756(3) 0.2136(2) 0.0229(5) Uani 1 1 d .
C22 C 0.84580(7) 0.4242(3) 0.1599(3) 0.0281(6) Uani 1 1 d .
H22A H 0.8694 0.4737 0.1791 0.034 Uiso 1 1 calc R
C23 C 0.84563(8) 0.3028(3) 0.0802(3) 0.0352(6) Uani 1 1 d .
H23A H 0.8691 0.2704 0.0457 0.042 Uiso 1 1 calc R
C24 C 0.81029(9) 0.2262(3) 0.0498(3) 0.0376(7) Uani 1 1 d .
H24A H 0.8107 0.1422 -0.0016 0.045 Uiso 1 1 calc R
C25 C 0.77536(8) 0.2748(3) 0.0955(3) 0.0336(6) Uani 1 1 d .
H25A H 0.7520 0.2247 0.0728 0.040 Uiso 1 1 calc R
C26 C 0.77440(6) 0.4015(4) 0.1775(2) 0.0271(5) Uani 1 1 d .
C27 C 0.73864(8) 0.4539(3) 0.2247(3) 0.0286(5) Uani 1 1 d .
H27A H 0.7152 0.4044 0.2012 0.034 Uiso 1 1 calc R
C28 C 0.73726(7) 0.5757(3) 0.3043(3) 0.0265(5) Uani 1 1 d .
C29 C 0.77365(7) 0.6482(2) 0.3415(2) 0.0242(5) Uani 1 1 d .
C30 C 0.70004(7) 0.6321(3) 0.3523(3) 0.0280(5) Uani 1 1 d .
H30A H 0.7007 0.7227 0.3875 0.034 Uiso 1 1 calc R
C31 C 0.66542(8) 0.5658(3) 0.3501(3) 0.0311(6) Uani 1 1 d .
H31A H 0.6649 0.4736 0.3207 0.037 Uiso 1 1 calc R
C32 C 0.59156(8) 0.7891(3) 0.5272(3) 0.0306(6) Uani 1 1 d .
H32A H 0.5919 0.8608 0.5985 0.037 Uiso 1 1 calc R
C33 C 0.62727(8) 0.7347(3) 0.4960(3) 0.0307(6) Uani 1 1 d .
H33A H 0.6510 0.7696 0.5452 0.037 Uiso 1 1 calc R
C34 C 0.62803(8) 0.6267(3) 0.3905(3) 0.0266(5) Uani 1 1 d .
C35 C 0.59155(8) 0.5810(3) 0.3234(3) 0.0274(6) Uani 1 1 d .
H35A H 0.5904 0.5085 0.2530 0.033 Uiso 1 1 calc R
C36 C 0.55666(8) 0.6415(3) 0.3595(3) 0.0275(5) Uani 1 1 d .
H36A H 0.5326 0.6087 0.3114 0.033 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'
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 148.77(11) 4_657 3_454
N1 Ag1 N2 103.79(7) 4_657 2_656
N1 Ag1 N2 94.40(8) 3_454 2_656
N1 Ag1 N2 94.40(8) 4_657 .
N1 Ag1 N2 103.79(7) 3_454 .
N2 Ag1 N2 108.32(10) 2_656 .
C17 O1 C18 113.8(2) . .
C29 O2 C19 113.75(18) . .
C5 N1 C1 116.58(19) . .
C5 N1 Ag1 125.86(16) . 3_546
C1 N1 Ag1 117.50(15) . 3_546
C36 N2 C32 116.5(2) . .
C36 N2 Ag1 126.93(16) . .
C32 N2 Ag1 115.42(17) . .
O4 N3 O3 119.61(16) . .
O4 N3 O3 119.61(16) . 2_757
O3 N3 O3 120.8(3) . 2_757
N1 C1 C2 123.5(2) . .
C1 C2 C3 119.7(2) . .
C4 C3 C2 116.5(2) . .
C4 C3 C6 123.2(2) . .
C2 C3 C6 120.2(2) . .
C5 C4 C3 119.8(2) . .
N1 C5 C4 123.7(2) . .
C7 C6 C3 123.7(2) . .
C6 C7 C8 127.9(2) . .
C9 C8 C17 117.8(2) . .
C9 C8 C7 118.4(2) . .
C17 C8 C7 123.7(2) . .
C8 C9 C10 122.9(2) . .
C11 C10 C9 121.9(2) . .
C11 C10 C15 119.7(2) . .
C9 C10 C15 118.4(2) . .
C12 C11 C10 120.9(2) . .
C11 C12 C13 119.6(3) . .
C14 C13 C12 121.3(2) . .
C13 C14 C15 120.7(2) . .
C14 C15 C10 117.9(2) . .
C14 C15 C16 122.7(2) . .
C10 C15 C16 119.4(2) . .
C17 C16 C15 119.4(2) . .
C17 C16 C20 118.8(2) . .
C15 C16 C20 121.88(19) . .
C16 C17 O1 117.9(2) . .
C16 C17 C8 121.9(2) . .
O1 C17 C8 120.1(2) . .
C29 C20 C21 119.0(2) . .
C29 C20 C16 121.1(2) . .
C21 C20 C16 119.7(2) . .
C22 C21 C26 118.7(2) . .
C22 C21 C20 122.6(2) . .
C26 C21 C20 118.7(2) . .
C23 C22 C21 120.7(2) . .
C22 C23 C24 120.6(2) . .
C25 C24 C23 120.2(2) . .
C24 C25 C26 120.6(2) . .
C27 C26 C21 119.5(3) . .
C27 C26 C25 121.5(2) . .
C21 C26 C25 119.0(2) . .
C28 C27 C26 122.2(3) . .
C27 C28 C29 117.8(2) . .
C27 C28 C30 122.5(2) . .
C29 C28 C30 119.6(2) . .
C20 C29 O2 119.6(2) . .
C20 C29 C28 122.7(2) . .
O2 C29 C28 117.6(2) . .
C31 C30 C28 126.2(2) . .
C30 C31 C34 125.2(2) . .
N2 C32 C33 123.8(2) . .
C32 C33 C34 119.8(2) . .
C35 C34 C33 116.3(2) . .
C35 C34 C31 121.4(2) . .
C33 C34 C31 122.3(2) . .
C34 C35 C36 120.9(2) . .
N2 C36 C35 122.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.237(2) 4_657
Ag1 N1 2.237(2) 3_454
Ag1 N2 2.410(2) 2_656
Ag1 N2 2.410(2) .
O1 C17 1.387(3) .
O1 C18 1.434(3) .
O2 C29 1.389(3) .
O2 C19 1.429(4) .
O3 N3 1.250(2) .
O4 N3 1.235(4) .
N1 C5 1.334(3) .
N1 C1 1.339(3) .
N1 Ag1 2.237(2) 3_546
N2 C36 1.334(3) .
N2 C32 1.348(3) .
N3 O3 1.250(2) 2_757
C1 C2 1.379(3) .
C2 C3 1.395(4) .
C3 C4 1.389(3) .
C3 C6 1.470(3) .
C4 C5 1.379(3) .
C6 C7 1.329(4) .
C7 C8 1.473(3) .
C8 C9 1.370(4) .
C8 C17 1.424(3) .
C9 C10 1.417(3) .
C10 C11 1.411(3) .
C10 C15 1.420(4) .
C11 C12 1.366(4) .
C12 C13 1.396(4) .
C13 C14 1.368(4) .
C14 C15 1.416(3) .
C15 C16 1.431(3) .
C16 C17 1.383(3) .
C16 C20 1.498(3) .
C20 C29 1.372(3) .
C20 C21 1.438(3) .
C21 C22 1.415(3) .
C21 C26 1.420(4) .
C22 C23 1.366(4) .
C23 C24 1.406(4) .
C24 C25 1.366(4) .
C25 C26 1.421(4) .
C26 C27 1.409(4) .
C27 C28 1.372(4) .
C28 C29 1.423(4) .
C28 C30 1.469(3) .
C30 C31 1.332(4) .
C31 C34 1.468(4) .
C32 C33 1.368(4) .
C33 C34 1.393(4) .
C34 C35 1.379(4) .
C35 C36 1.380(4) .
