#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:44:48 +0100 (vie 25 de mar de 2016) $
#$Revision: 179762 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/58/7005874.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_7005874
loop_
_publ_author_name
'Sun, Qiaozhen'
'Wei, Meilin'
'Bai, Yan'
'He, Cheng'
'Meng, Qingjin'
'Duan, Chunying'
_publ_section_title
;
 Entanglement of individual coordination polymers having helicates as
 building intermediates.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4089
_journal_page_last               4094
_journal_paper_doi               10.1039/b706183h
_journal_year                    2007
_chemical_formula_sum            'C28 H25 Ag Cl N9 O4'
_chemical_formula_weight         694.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.155(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.104(3)
_cell_length_b                   22.100(5)
_cell_length_c                   10.492(2)
_cell_measurement_reflns_used    3137
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.41
_cell_measurement_theta_min      2.68
_cell_volume                     3036.3(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14939
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.8562
_exptl_absorpt_correction_T_min  0.7399
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5350
_refine_ls_number_restraints     323
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0503
_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)+(0.0547P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                3771
_reflns_number_total             5350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706183h.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7005874
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.43534(3) 0.372285(16) 0.32142(4) 0.04713(16) Uani 1 1 d . . .
N1 N 0.4096(3) 0.46289(18) 0.2004(4) 0.0470(10) Uani 1 1 d . . .
N2 N 0.4037(4) 0.5615(2) 0.0368(5) 0.0679(13) Uani 1 1 d . . .
N3 N 0.5725(3) 0.45105(18) 0.3604(4) 0.0472(10) Uani 1 1 d D . .
N4 N 0.6390(3) 0.44481(18) 0.4657(4) 0.0477(10) Uani 1 1 d . . .
N5 N 0.6792(3) 0.32762(18) 0.2914(4) 0.0446(10) Uani 1 1 d . . .
N6 N 0.5959(3) 0.31421(18) 0.3643(4) 0.0432(10) Uani 1 1 d D A .
N7 N 0.4195(3) 0.28953(17) 0.4709(4) 0.0463(10) Uani 1 1 d . . .
N8 N 0.4109(3) 0.19061(19) 0.6342(4) 0.0492(10) Uani 1 1 d . . .
N9 N 0.2352(5) 0.3861(4) 0.3422(7) 0.120(2) Uani 1 1 d U B .
C1 C 0.3426(4) 0.4664(3) 0.1025(5) 0.0563(14) Uani 1 1 d . . .
H1A H 0.2960 0.4351 0.0886 0.068 Uiso 1 1 calc R . .
C2 C 0.3408(5) 0.5153(3) 0.0213(6) 0.0663(16) Uani 1 1 d . . .
H2B H 0.2934 0.5159 -0.0470 0.080 Uiso 1 1 calc R . .
C3 C 0.4697(4) 0.5578(2) 0.1355(5) 0.0558(14) Uani 1 1 d . . .
H3A H 0.5152 0.5895 0.1503 0.067 Uiso 1 1 calc R . .
C4 C 0.4738(4) 0.5090(2) 0.2167(5) 0.0419(12) Uani 1 1 d . . .
C5 C 0.5502(3) 0.5043(2) 0.3237(4) 0.0421(12) Uani 1 1 d D . .
C6 C 0.5985(4) 0.5610(2) 0.3775(5) 0.0631(15) Uani 1 1 d D . .
H6A H 0.6462 0.5506 0.4458 0.095 Uiso 1 1 calc R . .
H6B H 0.5465 0.5869 0.4094 0.095 Uiso 1 1 calc R . .
H6C H 0.6338 0.5816 0.3118 0.095 Uiso 1 1 calc R . .
C7 C 0.7102(4) 0.4063(2) 0.4524(4) 0.0412(11) Uani 1 1 d . . .
C8 C 0.7790(4) 0.3933(2) 0.5640(5) 0.0477(13) Uani 1 1 d . . .
C9 C 0.7822(4) 0.4298(3) 0.6696(5) 0.0628(16) Uani 1 1 d . . .
H9A H 0.7408 0.4639 0.6718 0.075 Uiso 1 1 calc R . .
C10 C 0.8461(5) 0.4163(4) 0.7721(6) 0.082(2) Uani 1 1 d . . .
H10A H 0.8468 0.4410 0.8438 0.099 Uiso 1 1 calc R . .
C11 C 0.9084(5) 0.3671(4) 0.7703(7) 0.083(2) Uani 1 1 d . . .
H11A H 0.9516 0.3585 0.8403 0.099 Uiso 1 1 calc R . .
C12 C 0.9074(5) 0.3312(3) 0.6678(6) 0.0781(19) Uani 1 1 d . . .
H12A H 0.9502 0.2976 0.6664 0.094 Uiso 1 1 calc R . .
C13 C 0.8431(4) 0.3438(3) 0.5638(5) 0.0647(16) Uani 1 1 d . . .
H13A H 0.8431 0.3186 0.4928 0.078 Uiso 1 1 calc R . .
C14 C 0.7308(3) 0.3742(2) 0.3300(4) 0.0410(11) Uani 1 1 d . . .
C15 C 0.8178(4) 0.3937(2) 0.2572(4) 0.0457(12) Uani 1 1 d . . .
C16 C 0.8483(4) 0.4531(3) 0.2578(5) 0.0570(14) Uani 1 1 d . . .
H16A H 0.8137 0.4812 0.3059 0.068 Uiso 1 1 calc R . .
C17 C 0.9298(5) 0.4715(3) 0.1881(6) 0.0774(19) Uani 1 1 d . . .
H17A H 0.9469 0.5123 0.1852 0.093 Uiso 1 1 calc R . .
C18 C 0.9855(5) 0.4303(4) 0.1233(6) 0.079(2) Uani 1 1 d . . .
H18A H 1.0424 0.4426 0.0797 0.094 Uiso 1 1 calc R . .
C19 C 0.9564(5) 0.3700(4) 0.1228(6) 0.080(2) Uani 1 1 d . . .
H19A H 0.9932 0.3417 0.0777 0.096 Uiso 1 1 calc R . .
C20 C 0.8740(4) 0.3523(3) 0.1886(5) 0.0637(16) Uani 1 1 d . . .
H20A H 0.8549 0.3118 0.1877 0.076 Uiso 1 1 calc R . .
C21 C 0.5877(3) 0.2610(2) 0.4077(5) 0.0460(12) Uani 1 1 d DU . .
C22 C 0.6760(8) 0.2171(5) 0.4217(12) 0.052(3) Uani 0.50 1 d PDU A 1
H22A H 0.7063 0.2202 0.5062 0.079 Uiso 0.50 1 calc PR A 1
H22B H 0.7261 0.2267 0.3604 0.079 Uiso 0.50 1 calc PR A 1
H22C H 0.6515 0.1767 0.4074 0.079 Uiso 0.50 1 calc PR A 1
C22' C 0.6524(10) 0.2093(5) 0.3623(13) 0.062(4) Uani 0.50 1 d PDU A 2
H22D H 0.6090 0.1787 0.3244 0.093 Uiso 0.50 1 calc PR A 2
H22E H 0.6908 0.1925 0.4334 0.093 Uiso 0.50 1 calc PR A 2
H22F H 0.6984 0.2240 0.3003 0.093 Uiso 0.50 1 calc PR A 2
C23 C 0.4961(4) 0.2491(2) 0.4808(4) 0.0413(12) Uani 1 1 d . A .
C24 C 0.4892(4) 0.2000(2) 0.5610(5) 0.0467(12) Uani 1 1 d . . .
H24A H 0.5423 0.1721 0.5637 0.056 Uiso 1 1 calc R A .
C25 C 0.3368(4) 0.2304(2) 0.6243(5) 0.0524(13) Uani 1 1 d . . .
H25A H 0.2800 0.2256 0.6739 0.063 Uiso 1 1 calc R A .
C26 C 0.3404(4) 0.2790(2) 0.5426(5) 0.0535(14) Uani 1 1 d . A .
H26A H 0.2853 0.3055 0.5376 0.064 Uiso 1 1 calc R . .
C27 C 0.1681(6) 0.3929(5) 0.3907(8) 0.115(3) Uani 1 1 d DU . .
C28 C 0.0843(8) 0.4183(6) 0.4613(11) 0.195(4) Uani 1 1 d DU B 1
H28A H 0.1114 0.4400 0.5342 0.293 Uiso 1 1 calc R B 1
H28B H 0.0411 0.3862 0.4891 0.293 Uiso 1 1 calc R B 1
H28C H 0.0452 0.4454 0.4071 0.293 Uiso 1 1 calc R B 1
Cl1 Cl 0.20539(11) 0.14919(8) 0.33804(15) 0.0652(4) Uani 1 1 d DU . .
O1 O 0.3122(5) 0.1560(6) 0.3512(12) 0.089(3) Uani 0.635(6) 1 d PDU C 1
O2 O 0.1789(5) 0.1168(4) 0.2261(7) 0.103(2) Uani 0.635(6) 1 d PDU C 1
O3 O 0.1657(6) 0.1199(5) 0.4420(7) 0.107(3) Uani 0.635(6) 1 d PDU C 1
O4 O 0.1603(6) 0.2068(3) 0.3269(11) 0.120(3) Uani 0.635(6) 1 d PDU C 1
O1' O 0.3104(9) 0.1634(9) 0.346(2) 0.093(4) Uani 0.365(6) 1 d PDU C 2
O2' O 0.1635(9) 0.1726(8) 0.2246(11) 0.100(3) Uani 0.365(6) 1 d PDU C 2
O3' O 0.1922(10) 0.0868(5) 0.3431(16) 0.114(3) Uani 0.365(6) 1 d PDU C 2
O4' O 0.1582(9) 0.1766(7) 0.4415(12) 0.106(3) Uani 0.365(6) 1 d PDU C 2
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
_geom_angle_publ_flag
N1 Ag1 N8 92.19(14) . 4_565 ?
N1 Ag1 N7 164.39(13) . . ?
N8 Ag1 N7 94.60(14) 4_565 . ?
N1 Ag1 N6 129.01(13) . . ?
N8 Ag1 N6 86.30(13) 4_565 . ?
N7 Ag1 N6 65.57(13) . . ?
N1 Ag1 N3 66.02(13) . . ?
N8 Ag1 N3 126.85(13) 4_565 . ?
N7 Ag1 N3 119.55(13) . . ?
N6 Ag1 N3 74.62(13) . . ?
C1 N1 C4 116.9(5) . . ?
C1 N1 Ag1 122.4(3) . . ?
C4 N1 Ag1 119.9(3) . . ?
C2 N2 C3 115.8(5) . . ?
C5 N3 N4 117.7(4) . . ?
C5 N3 Ag1 115.8(3) . . ?
N4 N3 Ag1 118.9(3) . . ?
C7 N4 N3 114.8(4) . . ?
C14 N5 N6 114.3(4) . . ?
C21 N6 N5 118.4(4) . . ?
C21 N6 Ag1 117.4(3) . . ?
N5 N6 Ag1 117.8(3) . . ?
C26 N7 C23 116.0(4) . . ?
C26 N7 Ag1 126.0(3) . . ?
C23 N7 Ag1 118.0(3) . . ?
C25 N8 C24 116.0(4) . . ?
C25 N8 Ag1 121.7(3) . 4_566 ?
C24 N8 Ag1 118.7(3) . 4_566 ?
N1 C1 C2 121.3(5) . . ?
N2 C2 C1 122.4(5) . . ?
N2 C3 C4 122.8(5) . . ?
N1 C4 C3 120.8(5) . . ?
N1 C4 C5 116.8(4) . . ?
C3 C4 C5 122.4(5) . . ?
N3 C5 C4 115.9(4) . . ?
N3 C5 C6 124.7(5) . . ?
C4 C5 C6 119.3(4) . . ?
N4 C7 C8 118.0(4) . . ?
N4 C7 C14 124.4(4) . . ?
C8 C7 C14 117.5(4) . . ?
C9 C8 C13 117.9(5) . . ?
C9 C8 C7 121.7(5) . . ?
C13 C8 C7 120.4(5) . . ?
C8 C9 C10 120.4(6) . . ?
C11 C10 C9 120.8(6) . . ?
C12 C11 C10 119.9(6) . . ?
C11 C12 C13 120.2(6) . . ?
C8 C13 C12 120.8(6) . . ?
N5 C14 C15 118.8(4) . . ?
N5 C14 C7 122.5(4) . . ?
C15 C14 C7 118.5(4) . . ?
C16 C15 C20 118.1(5) . . ?
C16 C15 C14 120.9(5) . . ?
C20 C15 C14 121.0(5) . . ?
C15 C16 C17 120.8(6) . . ?
C18 C17 C16 120.5(6) . . ?
C17 C18 C19 119.4(6) . . ?
C20 C19 C18 119.9(6) . . ?
C19 C20 C15 121.3(6) . . ?
N6 C21 C23 115.8(4) . . ?
N6 C21 C22' 122.1(7) . . ?
C23 C21 C22' 120.5(7) . . ?
N6 C21 C22 123.7(7) . . ?
C23 C21 C22 118.0(7) . . ?
C22' C21 C22 27.0(6) . . ?
N7 C23 C24 120.3(4) . . ?
N7 C23 C21 117.5(4) . . ?
C24 C23 C21 122.2(4) . . ?
N8 C24 C23 123.3(5) . . ?
N8 C25 C26 122.0(5) . . ?
N7 C26 C25 122.5(5) . . ?
N9 C27 C28 165.2(13) . . ?
O3 Cl1 O3' 57.0(6) . . ?
O3 Cl1 O2' 134.3(6) . . ?
O3' Cl1 O2' 110.8(7) . . ?
O3 Cl1 O4' 53.5(6) . . ?
O3' Cl1 O4' 109.8(7) . . ?
O2' Cl1 O4' 109.2(7) . . ?
O3 Cl1 O4 108.6(5) . . ?
O3' Cl1 O4 148.0(7) . . ?
O2' Cl1 O4 56.1(6) . . ?
O4' Cl1 O4 58.6(7) . . ?
O3 Cl1 O2 109.3(5) . . ?
O3' Cl1 O2 60.0(6) . . ?
O2' Cl1 O2 53.0(6) . . ?
O4' Cl1 O2 139.6(6) . . ?
O4 Cl1 O2 107.5(5) . . ?
O3 Cl1 O1 111.9(6) . . ?
O3' Cl1 O1 103.1(9) . . ?
O2' Cl1 O1 113.8(8) . . ?
O4' Cl1 O1 110.0(8) . . ?
O4 Cl1 O1 108.9(6) . . ?
O2 Cl1 O1 110.4(6) . . ?
O3 Cl1 O1' 116.8(10) . . ?
O3' Cl1 O1' 109.9(9) . . ?
O2' Cl1 O1' 108.7(9) . . ?
O4' Cl1 O1' 108.4(9) . . ?
O4 Cl1 O1' 102.1(10) . . ?
O2 Cl1 O1' 111.8(10) . . ?
O1 Cl1 O1' 7.1(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.388(4) . ?
Ag1 N8 2.418(4) 4_565 ?
Ag1 N7 2.423(4) . ?
Ag1 N6 2.491(4) . ?
Ag1 N3 2.524(4) . ?
N1 C1 1.328(6) . ?
N1 C4 1.329(6) . ?
N2 C2 1.317(7) . ?
N2 C3 1.327(6) . ?
N3 C5 1.269(6) . ?
N3 N4 1.388(5) . ?
N4 C7 1.274(6) . ?
N5 C14 1.288(6) . ?
N5 N6 1.388(5) . ?
N6 C21 1.266(5) . ?
N7 C26 1.324(6) . ?
N7 C23 1.344(6) . ?
N8 C25 1.312(6) . ?
N8 C24 1.321(6) . ?
N8 Ag1 2.418(4) 4_566 ?
N9 C27 1.043(8) . ?
C1 C2 1.377(8) . ?
C3 C4 1.373(7) . ?
C4 C5 1.479(6) . ?
C5 C6 1.504(5) . ?
C7 C8 1.479(6) . ?
C7 C14 1.500(6) . ?
C8 C9 1.371(7) . ?
C8 C13 1.379(8) . ?
C9 C10 1.371(8) . ?
C10 C11 1.359(9) . ?
C11 C12 1.337(9) . ?
C12 C13 1.381(7) . ?
C14 C15 1.460(7) . ?
C15 C16 1.372(7) . ?
C15 C20 1.392(7) . ?
C16 C17 1.378(7) . ?
C17 C18 1.363(9) . ?
C18 C19 1.387(9) . ?
C19 C20 1.361(8) . ?
C21 C23 1.472(7) . ?
C21 C22' 1.510(6) . ?
C21 C22 1.513(6) . ?
C23 C24 1.379(6) . ?
C25 C26 1.377(7) . ?
C27 C28 1.460(5) . ?
Cl1 O3 1.387(6) . ?
Cl1 O3' 1.391(10) . ?
Cl1 O2' 1.391(10) . ?
Cl1 O4' 1.406(10) . ?
Cl1 O4 1.407(7) . ?
Cl1 O2 1.408(6) . ?
Cl1 O1 1.409(7) . ?
Cl1 O1' 1.410(11) . ?
