#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:07:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180248 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/34/7113402.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_7113402
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 Cl N4 O8'
_chemical_formula_weight         1248.53
_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                 91.780(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   34.6314(9)
_cell_length_b                   10.2182(2)
_cell_length_c                   8.3801(2)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      3.99
_cell_volume                     2964.04(12)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7711
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         3.99
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7060
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          .70
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4024
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_gt           0.0466
_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)+(0.0479P)²+6.8762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                3620
_reflns_number_total             4024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403609c.txt
_cod_data_source_block           data2
_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               7113402
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0543
#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 0.0000 0.86326(7) -1.0000 0.0533(3) Uani 1 2 d S
Cl1 Cl 0.0000 1.4758(3) -1.5000 0.0806(10) Uani 1 2 d S
O1 O 0.26464(12) 0.7124(4) -1.0464(5) 0.0499(11) Uani 1 1 d .
O2 O 0.33695(13) 0.4937(5) -0.8802(5) 0.0532(12) Uani 1 1 d .
O3 O 0.0272(2) 1.5586(8) -1.5745(10) 0.116(3) Uani 1 1 d .
O4 O -0.0195(2) 1.3961(5) -1.6149(8) 0.129(3) Uani 1 1 d .
N1 N 0.05529(13) 0.7310(5) -1.0496(6) 0.0441(13) Uani 1 1 d .
N2 N 0.47609(14) 0.4489(6) -0.2327(6) 0.0457(13) Uani 1 1 d .
C1 C 0.08912(18) 0.7736(7) -0.9898(8) 0.0510(17) Uani 1 1 d .
H1A H 0.0893 0.8497 -0.9246 0.061 Uiso 1 1 calc R
C2 C 0.12376(18) 0.7130(7) -1.0174(7) 0.0479(16) Uani 1 1 d .
H2A H 0.1470 0.7460 -0.9698 0.057 Uiso 1 1 calc R
C4 C 0.0887(2) 0.5632(8) -1.1827(11) 0.065(2) Uani 1 1 d .
H4A H 0.0875 0.4912 -1.2545 0.078 Uiso 1 1 calc R
C5 C 0.05558(19) 0.6292(7) -1.1433(8) 0.0529(18) Uani 1 1 d .
H5A H 0.0316 0.5987 -1.1871 0.063 Uiso 1 1 calc R
C3 C 0.1246(2) 0.6049(7) -1.1138(9) 0.0436(18) Uani 1 1 d .
C6 C 0.1611(2) 0.5385(7) -1.1560(7) 0.0540(18) Uani 1 1 d .
H6A H 0.1592 0.4519 -1.1966 0.065 Uiso 1 1 calc R
C7 C 0.19588(19) 0.5903(7) -1.1415(7) 0.0484(16) Uani 1 1 d .
H7A H 0.1970 0.6749 -1.0945 0.058 Uiso 1 1 calc R
C8 C 0.23291(18) 0.5358(6) -1.1878(7) 0.0420(15) Uani 1 1 d .
C9 C 0.23585(19) 0.4217(6) -1.2733(7) 0.0468(16) Uani 1 1 d .
H9A H 0.2129 0.3758 -1.3031 0.056 Uiso 1 1 calc R
C10 C 0.27176(15) 0.3697(10) -1.3187(5) 0.0456(14) Uani 1 1 d .
C11 C 0.2750(2) 0.2542(7) -1.4070(7) 0.0527(17) Uani 1 1 d .
H11A H 0.2522 0.2073 -1.4378 0.063 Uiso 1 1 calc R
C12 C 0.3098(2) 0.2081(7) -1.4495(8) 0.061(2) Uani 1 1 d .
H12A H 0.3113 0.1284 -1.5073 0.073 Uiso 1 1 calc R
C13 C 0.3438(2) 0.2780(8) -1.4081(8) 0.064(2) Uani 1 1 d .
H13A H 0.3680 0.2459 -1.4412 0.077 Uiso 1 1 calc R
C14 C 0.34251(19) 0.3903(8) -1.3219(6) 0.052(2) Uani 1 1 d .
H14A H 0.3657 0.4359 -1.2952 0.062 Uiso 1 1 calc R
C15 C 0.30616(18) 0.4402(6) -1.2711(6) 0.0439(15) Uani 1 1 d .
C16 C 0.30341(17) 0.5556(6) -1.1768(6) 0.0416(15) Uani 1 1 d .
C17 C 0.26754(18) 0.6009(6) -1.1406(6) 0.0436(16) Uani 1 1 d .
C18 C 0.2590(2) 0.8299(6) -1.1368(8) 0.064(2) Uani 1 1 d .
H18A H 0.2569 0.9044 -1.0639 0.095 Uiso 1 1 calc R
H18B H 0.2353 0.8226 -1.2029 0.095 Uiso 1 1 calc R
H18C H 0.2811 0.8433 -1.2056 0.095 Uiso 1 1 calc R
C19 C 0.3168(2) 0.5443(7) -0.7482(8) 0.0576(18) Uani 1 1 d .
H19A H 0.3049 0.4721 -0.6905 0.086 Uiso 1 1 calc R
H19B H 0.2967 0.6049 -0.7869 0.086 Uiso 1 1 calc R
H19C H 0.3349 0.5908 -0.6762 0.086 Uiso 1 1 calc R
C20 C 0.33879(17) 0.6234(6) -1.1137(7) 0.0420(15) Uani 1 1 d .
C21 C 0.35677(18) 0.7227(7) -1.2042(7) 0.0469(16) Uani 1 1 d .
C22 C 0.34260(19) 0.7618(8) -1.3578(7) 0.0562(18) Uani 1 1 d .
H22A H 0.3211 0.7177 -1.4057 0.067 Uiso 1 1 calc R
C23 C 0.35949(19) 0.8617(14) -1.4372(8) 0.074(2) Uani 1 1 d .
H23A H 0.3493 0.8864 -1.5394 0.089 Uiso 1 1 calc R
C24 C 0.3912(2) 0.9284(9) -1.3726(10) 0.077(2) Uani 1 1 d .
H24A H 0.4022 0.9997 -1.4280 0.093 Uiso 1 1 calc R
C25 C 0.4063(2) 0.8895(11) -1.2281(8) 0.074(3) Uani 1 1 d .
H25A H 0.4288 0.9321 -1.1863 0.089 Uiso 1 1 calc R
C26 C 0.38983(19) 0.7891(7) -1.1390(8) 0.0530(17) Uani 1 1 d .
C27 C 0.40543(19) 0.7435(9) -0.9900(8) 0.065(2) Uani 1 1 d .
H27A H 0.4286 0.7832 -0.9500 0.078 Uiso 1 1 calc R
C29 C 0.35497(19) 0.5887(7) -0.9674(7) 0.0483(17) Uani 1 1 d .
C28 C 0.3896(2) 0.6466(9) -0.8997(9) 0.057(2) Uani 1 1 d D
C30 C 0.4073(2) 0.5918(15) -0.7594(11) 0.119(5) Uani 1 1 d D
H30A H 0.3995 0.5031 -0.7499 0.142 Uiso 1 1 calc R
C31 C 0.4290(4) 0.619(2) -0.6474(13) 0.33(2) Uani 1 1 d D
H31A H 0.4389 0.7062 -0.6463 0.393 Uiso 1 1 calc R
C32 C 0.4413(3) 0.5401(18) -0.5209(11) 0.146(7) Uani 1 1 d D
C33 C 0.4538(4) 0.6190(14) -0.4033(15) 0.128(6) Uani 1 1 d .
H33A H 0.4505 0.7108 -0.4156 0.154 Uiso 1 1 calc R
C34 C 0.4713(2) 0.5732(8) -0.2663(9) 0.069(2) Uani 1 1 d .
H34A H 0.4805 0.6355 -0.1902 0.082 Uiso 1 1 calc R
C35 C 0.4459(2) 0.4060(13) -0.4863(8) 0.093(4) Uani 1 1 d .
H35A H 0.4367 0.3428 -0.5614 0.112 Uiso 1 1 calc R
C36 C 0.46357(15) 0.3647(12) -0.3442(6) 0.0578(15) Uani 1 1 d .
H36A H 0.4669 0.2736 -0.3259 0.069 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'
Cl Cl 0.1484 0.1585 '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
N2 Ag1 N2 134.6(3) 4_554 3_454
N2 Ag1 N1 109.96(17) 4_554 2_553
N2 Ag1 N1 95.43(18) 3_454 2_553
N2 Ag1 N1 95.43(18) 4_554 .
N2 Ag1 N1 109.96(17) 3_454 .
N1 Ag1 N1 111.2(3) 2_553 .
O4 Cl1 O4 109.8(5) 2_552 .
O4 Cl1 O3 109.3(4) 2_552 .
O4 Cl1 O3 110.6(5) . .
O4 Cl1 O3 110.6(5) 2_552 2_552
O4 Cl1 O3 109.3(4) . 2_552
O3 Cl1 O3 107.2(7) . 2_552
C17 O1 C18 113.4(4) . .
C29 O2 C19 113.4(5) . .
C5 N1 C1 117.6(6) . .
C5 N1 Ag1 125.2(4) . .
C1 N1 Ag1 116.7(4) . .
C34 N2 C36 116.0(7) . .
C34 N2 Ag1 126.8(5) . 3_546
C36 N2 Ag1 117.1(5) . 3_546
N1 C1 C2 123.4(6) . .
C3 C2 C1 119.8(6) . .
C5 C4 C3 118.7(7) . .
N1 C5 C4 123.8(6) . .
C2 C3 C4 116.6(7) . .
C2 C3 C6 122.9(6) . .
C4 C3 C6 120.4(7) . .
C7 C6 C3 125.2(7) . .
C6 C7 C8 129.0(7) . .
C9 C8 C17 117.9(6) . .
C9 C8 C7 122.8(6) . .
C17 C8 C7 119.3(6) . .
C8 C9 C10 122.6(6) . .
C11 C10 C9 122.9(6) . .
C11 C10 C15 119.4(6) . .
C9 C10 C15 117.7(7) . .
C12 C11 C10 121.2(7) . .
C11 C12 C13 120.2(6) . .
C14 C13 C12 121.1(7) . .
C13 C14 C15 120.1(7) . .
C16 C15 C14 122.2(6) . .
C16 C15 C10 120.0(6) . .
C14 C15 C10 117.8(6) . .
C17 C16 C15 118.7(6) . .
C17 C16 C20 120.4(5) . .
C15 C16 C20 120.9(5) . .
C16 C17 O1 119.0(5) . .
C16 C17 C8 123.0(6) . .
O1 C17 C8 117.9(5) . .
C29 C20 C21 119.0(6) . .
C29 C20 C16 120.2(6) . .
C21 C20 C16 120.8(5) . .
C22 C21 C20 122.6(6) . .
C22 C21 C26 117.6(7) . .
C20 C21 C26 119.7(5) . .
C23 C22 C21 120.8(7) . .
C22 C23 C24 121.6(6) . .
C25 C24 C23 118.7(8) . .
C24 C25 C26 122.4(7) . .
C25 C26 C27 123.9(7) . .
C25 C26 C21 118.7(6) . .
C27 C26 C21 117.3(7) . .
C28 C27 C26 124.9(7) . .
O2 C29 C20 118.4(6) . .
O2 C29 C28 117.8(6) . .
C20 C29 C28 123.8(7) . .
C27 C28 C30 124.7(9) . .
C27 C28 C29 115.0(6) . .
C30 C28 C29 119.8(9) . .
C31 C30 C28 141.8(18) . .
C30 C31 C32 128(2) . .
C33 C32 C31 107.2(16) . .
C33 C32 C35 113.8(7) . .
C31 C32 C35 139.0(17) . .
C32 C33 C34 122.7(11) . .
N2 C34 C33 124.3(10) . .
C36 C35 C32 121.1(10) . .
N2 C36 C35 122.0(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.270(5) 4_554
Ag1 N2 2.270(5) 3_454
Ag1 N1 2.390(5) 2_553
Ag1 N1 2.390(5) .
Cl1 O4 1.417(5) 2_552
Cl1 O4 1.417(5) .
Cl1 O3 1.426(8) .
Cl1 O3 1.426(8) 2_552
O1 C17 1.391(7) .
O1 C18 1.430(8) .
O2 C29 1.376(8) .
O2 C19 1.424(8) .
N1 C5 1.304(8) .
N1 C1 1.333(8) .
N2 C34 1.311(9) .
N2 C36 1.333(10) .
N2 Ag1 2.270(5) 3_546
C1 C2 1.376(9) .
C2 C3 1.368(10) .
C4 C5 1.379(10) .
C4 C3 1.421(10) .
C3 C6 1.488(10) .
C6 C7 1.317(9) .
C7 C8 1.462(9) .
C8 C9 1.374(8) .
C8 C17 1.417(9) .
C9 C10 1.415(9) .
C10 C11 1.400(11) .
C10 C15 1.438(9) .
C11 C12 1.352(10) .
C12 C13 1.413(11) .
C13 C14 1.357(10) .
C14 C15 1.435(9) .
C15 C16 1.424(8) .
C16 C17 1.369(8) .
C16 C20 1.490(8) .
C20 C29 1.379(8) .
C20 C21 1.421(9) .
C21 C22 1.421(8) .
C21 C26 1.425(9) .
C22 C23 1.361(13) .
C23 C24 1.389(12) .
C24 C25 1.362(10) .
C25 C26 1.401(11) .
C26 C27 1.424(9) .
C27 C28 1.371(11) .
C29 C28 1.438(11) .
C28 C30 1.425(12) .
C30 C31 1.217(16) .
C31 C32 1.390(14) .
C32 C33 1.34(2) .
C32 C35 1.409(18) .
C33 C34 1.363(13) .
C35 C36 1.388(9) .
