#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:18:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179623 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/87/4508784.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_4508784
loop_
_publ_author_name
'Lü, Xing-Qiang'
'Qiao, Yu-Qin'
'He, Jian-Rong'
'Pan, Mei'
'Kang, Bei-Sheng'
'Su, Cheng-Yong'
_publ_section_title
;
 Triple-Stranded Helical and Plywood-Like Arrays:  Two Uncommon
 Framework Isomers Based on the Common One-Dimensional Chain Structures
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1910
_journal_paper_doi               10.1021/cg060240b
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C23 H22 Ag Cl2 F6 N6 O4 Sb'
_chemical_formula_weight         860.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 111.952(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.418(5)
_cell_length_b                   10.740(3)
_cell_length_c                   16.615(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2882.8(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  CCD
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8507
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.883
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4217
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0409
_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)+(0.0651P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                3336
_reflns_number_total             4217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060240bsup1.cif
_cod_data_source_block           1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2882.7(14)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4508784
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'
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
Sb1 Sb 0.84391(4) 0.13353(5) 0.84238(5) 0.0624(2) Uani 1 1 d .
Ag1 Ag 0.38982(4) 1.00078(8) 0.50654(5) 0.0588(2) Uani 1 1 d .
O1 O 0.7240(4) 0.4245(6) 0.3657(4) 0.0540(15) Uani 1 1 d .
O2 O 0.5695(4) 0.5788(5) 0.5131(4) 0.0556(16) Uani 1 1 d .
O3 O 0.7194(5) -0.0829(6) 0.5193(5) 0.067(2) Uani 1 1 d .
O4 O 0.5545(4) 0.0698(6) 0.6546(4) 0.0532(15) Uani 1 1 d .
N1 N 0.4511(5) 0.9386(7) 0.4248(5) 0.0562(19) Uani 1 1 d .
N2 N 0.4968(5) 0.8185(7) 0.3471(5) 0.0478(17) Uani 1 1 d .
N3 N 0.6438(4) 0.5310(6) 0.4280(4) 0.0392(15) Uani 1 1 d .
N4 N 0.6367(4) -0.0363(6) 0.5957(4) 0.0404(15) Uani 1 1 d .
N5 N 0.8306(5) -0.4439(8) 0.5911(4) 0.0491(18) Uani 1 1 d .
N6 N 0.7900(4) -0.3238(6) 0.6755(4) 0.0433(16) Uani 1 1 d .
C1 C 0.4627(5) 0.8222(9) 0.4069(6) 0.049(2) Uani 1 1 d .
H1A H 0.4491 0.7527 0.4322 0.059 Uiso 1 1 calc R
C2 C 0.4801(7) 1.0103(9) 0.3758(6) 0.057(2) Uani 1 1 d .
H2A H 0.4809 1.0969 0.3759 0.068 Uiso 1 1 calc R
C3 C 0.5074(6) 0.9382(9) 0.3274(7) 0.056(2) Uani 1 1 d .
H3A H 0.5296 0.9648 0.2874 0.068 Uiso 1 1 calc R
C4 C 0.5094(6) 0.7057(9) 0.3025(6) 0.058(2) Uani 1 1 d .
H4A H 0.4747 0.7107 0.2414 0.069 Uiso 1 1 calc R
H4B H 0.4924 0.6332 0.3264 0.069 Uiso 1 1 calc R
C5 C 0.5991(6) 0.6902(9) 0.3120(6) 0.054(2) Uani 1 1 d .
H5A H 0.6019 0.6257 0.2723 0.065 Uiso 1 1 calc R
H5B H 0.6177 0.7672 0.2948 0.065 Uiso 1 1 calc R
C6 C 0.6576(6) 0.6570(7) 0.4020(6) 0.048(2) Uani 1 1 d .
H6A H 0.7140 0.6633 0.4045 0.058 Uiso 1 1 calc R
H6B H 0.6510 0.7165 0.4428 0.058 Uiso 1 1 calc R
C7 C 0.6062(6) 0.5039(7) 0.4851(6) 0.043(2) Uani 1 1 d .
C8 C 0.6188(5) 0.3695(7) 0.5058(5) 0.0402(17) Uani 1 1 d .
C9 C 0.5924(5) 0.2968(7) 0.5589(5) 0.0417(18) Uani 1 1 d .
H9A H 0.5606 0.3283 0.5885 0.050 Uiso 1 1 calc R
C10 C 0.6167(5) 0.1742(7) 0.5645(5) 0.0378(17) Uani 1 1 d .
C11 C 0.5974(5) 0.0683(7) 0.6129(5) 0.0382(18) Uani 1 1 d .
C12 C 0.6787(6) -0.0074(7) 0.5416(6) 0.045(2) Uani 1 1 d .
C13 C 0.6649(5) 0.1267(7) 0.5202(5) 0.0398(17) Uani 1 1 d .
C14 C 0.6909(5) 0.1980(7) 0.4672(5) 0.0428(18) Uani 1 1 d .
H14A H 0.7231 0.1670 0.4378 0.051 Uiso 1 1 calc R
C15 C 0.6647(5) 0.3220(7) 0.4611(5) 0.0374(17) Uani 1 1 d .
C16 C 0.6826(5) 0.4276(7) 0.4109(5) 0.0399(18) Uani 1 1 d .
C17 C 0.6262(6) -0.1611(6) 0.6242(6) 0.046(2) Uani 1 1 d .
H17A H 0.6299 -0.2206 0.5819 0.055 Uiso 1 1 calc R
H17B H 0.5711 -0.1678 0.6255 0.055 Uiso 1 1 calc R
C18 C 0.6885(6) -0.1962(8) 0.7122(5) 0.050(2) Uani 1 1 d .
H18A H 0.6881 -0.1322 0.7532 0.059 Uiso 1 1 calc R
H18B H 0.6705 -0.2731 0.7302 0.059 Uiso 1 1 calc R
C19 C 0.7754(6) -0.2131(8) 0.7183(6) 0.058(2) Uani 1 1 d .
H19A H 0.7912 -0.1406 0.6932 0.069 Uiso 1 1 calc R
H19B H 0.8113 -0.2164 0.7791 0.069 Uiso 1 1 calc R
C20 C 0.8184(6) -0.3296(8) 0.6112(6) 0.049(2) Uani 1 1 d .
H20A H 0.8284 -0.2598 0.5835 0.059 Uiso 1 1 calc R
C21 C 0.7852(6) -0.4427(9) 0.6989(6) 0.053(2) Uani 1 1 d .
H21A H 0.7680 -0.4694 0.7427 0.063 Uiso 1 1 calc R
C22 C 0.8096(6) -0.5152(8) 0.6476(7) 0.052(2) Uani 1 1 d .
H22A H 0.8119 -0.6016 0.6501 0.063 Uiso 1 1 calc R
F1 F 0.8142(5) 0.0833(8) 0.7276(5) 0.105(2) Uani 1 1 d .
F2 F 0.8726(7) 0.1861(10) 0.9559(6) 0.133(4) Uani 1 1 d .
F3 F 0.8788(6) -0.0255(7) 0.8809(6) 0.123(3) Uani 1 1 d .
F4 F 0.8065(7) 0.2902(6) 0.8048(8) 0.140(4) Uani 1 1 d .
F5 F 0.9501(5) 0.1706(11) 0.8504(7) 0.142(4) Uani 1 1 d .
F6 F 0.7409(5) 0.0851(8) 0.8373(6) 0.115(3) Uani 1 1 d .
Cl2 Cl 0.4006(4) 0.2710(5) 0.0782(5) 0.162(2) Uani 1 1 d U
Cl1 Cl 0.5114(7) 0.4426(9) 0.1853(6) 0.233(4) Uani 1 1 d U
C23 C 0.4240(14) 0.422(2) 0.1011(16) 0.152(5) Uani 1 1 d U
H23A H 0.4284 0.4618 0.0507 0.182 Uiso 1 1 calc R
H23B H 0.3792 0.4613 0.1128 0.182 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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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
F4 Sb1 F6 91.6(4) . .
F4 Sb1 F3 178.3(5) . .
F6 Sb1 F3 86.7(5) . .
F4 Sb1 F5 92.6(5) . .
F6 Sb1 F5 175.8(5) . .
F3 Sb1 F5 89.0(5) . .
F4 Sb1 F2 89.6(5) . .
F6 Sb1 F2 91.2(5) . .
F3 Sb1 F2 90.0(4) . .
F5 Sb1 F2 88.8(5) . .
F4 Sb1 F1 89.4(5) . .
F6 Sb1 F1 88.8(4) . .
F3 Sb1 F1 90.9(4) . .
F5 Sb1 F1 91.4(4) . .
F2 Sb1 F1 179.0(5) . .
N5 Ag1 N1 177.6(3) 3_465 .
C1 N1 C2 106.4(8) . .
C1 N1 Ag1 126.7(7) . .
C2 N1 Ag1 126.7(6) . .
C1 N2 C3 106.8(7) . .
C1 N2 C4 126.0(8) . .
C3 N2 C4 126.7(8) . .
C7 N3 C16 111.6(6) . .
C7 N3 C6 125.0(7) . .
C16 N3 C6 122.2(7) . .
C12 N4 C11 111.7(6) . .
C12 N4 C17 125.2(7) . .
C11 N4 C17 122.8(7) . .
C20 N5 C22 103.9(7) . .
C20 N5 Ag1 126.7(6) . 3_535
C22 N5 Ag1 128.5(6) . 3_535
C20 N6 C21 105.6(7) . .
C20 N6 C19 127.8(8) . .
C21 N6 C19 126.3(8) . .
N1 C1 N2 110.1(8) . .
N1 C1 H1A 124.9 . .
N2 C1 H1A 124.9 . .
C3 C2 N1 109.4(9) . .
C3 C2 H2A 125.3 . .
N1 C2 H2A 125.3 . .
C2 C3 N2 107.2(9) . .
C2 C3 H3A 126.4 . .
N2 C3 H3A 126.4 . .
N2 C4 C5 112.2(8) . .
N2 C4 H4A 109.2 . .
C5 C4 H4A 109.2 . .
N2 C4 H4B 109.2 . .
C5 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
C6 C5 C4 114.7(8) . .
C6 C5 H5A 108.6 . .
C4 C5 H5A 108.6 . .
C6 C5 H5B 108.6 . .
C4 C5 H5B 108.6 . .
H5A C5 H5B 107.6 . .
N3 C6 C5 112.8(8) . .
N3 C6 H6A 109.0 . .
C5 C6 H6A 109.0 . .
N3 C6 H6B 109.0 . .
C5 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
O2 C7 N3 125.2(7) . .
O2 C7 C8 127.3(9) . .
N3 C7 C8 107.4(7) . .
C15 C8 C9 122.4(7) . .
C15 C8 C7 107.6(7) . .
C9 C8 C7 130.1(8) . .
C10 C9 C8 114.7(8) . .
C10 C9 H9A 122.7 . .
C8 C9 H9A 122.7 . .
C9 C10 C13 122.8(7) . .
C9 C10 C11 129.6(8) . .
C13 C10 C11 107.6(6) . .
O4 C11 N4 126.1(7) . .
O4 C11 C10 127.9(7) . .
N4 C11 C10 105.9(7) . .
O3 C12 N4 123.6(7) . .
O3 C12 C13 129.2(9) . .
N4 C12 C13 107.1(7) . .
C14 C13 C10 122.8(7) . .
C14 C13 C12 129.5(8) . .
C10 C13 C12 107.7(7) . .
C13 C14 C15 113.7(7) . .
C13 C14 H14A 123.2 . .
C15 C14 H14A 123.2 . .
C8 C15 C14 123.6(7) . .
C8 C15 C16 107.5(7) . .
C14 C15 C16 128.8(7) . .
O1 C16 N3 126.5(7) . .
O1 C16 C15 127.7(7) . .
N3 C16 C15 105.8(7) . .
N4 C17 C18 114.4(7) . .
N4 C17 H17A 108.7 . .
C18 C17 H17A 108.7 . .
N4 C17 H17B 108.7 . .
C18 C17 H17B 108.7 . .
H17A C17 H17B 107.6 . .
C19 C18 C17 116.2(8) . .
C19 C18 H18A 108.2 . .
C17 C18 H18A 108.2 . .
C19 C18 H18B 108.2 . .
C17 C18 H18B 108.2 . .
H18A C18 H18B 107.4 . .
N6 C19 C18 115.2(8) . .
N6 C19 H19A 108.5 . .
C18 C19 H19A 108.5 . .
N6 C19 H19B 108.5 . .
C18 C19 H19B 108.5 . .
H19A C19 H19B 107.5 . .
N5 C20 N6 113.1(8) . .
N5 C20 H20A 123.5 . .
N6 C20 H20A 123.5 . .
C22 C21 N6 107.4(9) . .
C22 C21 H21A 126.3 . .
N6 C21 H21A 126.3 . .
C21 C22 N5 110.1(8) . .
C21 C22 H22A 124.9 . .
N5 C22 H22A 124.9 . .
Cl1 C23 Cl2 113.2(17) . .
Cl1 C23 H23A 108.9 . .
Cl2 C23 H23A 108.9 . .
Cl1 C23 H23B 108.9 . .
Cl2 C23 H23B 108.9 . .
H23A C23 H23B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 F4 1.828(7) .
Sb1 F6 1.840(8) .
Sb1 F3 1.846(7) .
Sb1 F5 1.846(8) .
Sb1 F2 1.850(8) .
Sb1 F1 1.859(7) .
Ag1 N5 2.115(7) 3_465
Ag1 N1 2.125(8) .
O1 C16 1.220(10) .
O2 C7 1.221(10) .
O3 C12 1.222(11) .
O4 C11 1.192(10) .
N1 C1 1.317(12) .
N1 C2 1.349(14) .
N2 C1 1.336(12) .
N2 C3 1.357(13) .
N2 C4 1.478(12) .
N3 C7 1.371(12) .
N3 C16 1.384(10) .
N3 C6 1.467(9) .
N4 C12 1.390(12) .
N4 C11 1.400(10) .
N4 C17 1.456(9) .
N5 C20 1.310(12) .
N5 C22 1.362(13) .
N5 Ag1 2.115(7) 3_535
N6 C20 1.336(12) .
N6 C21 1.347(12) .
N6 C19 1.455(11) .
C1 H1A 0.9300 .
C2 C3 1.325(14) .
C2 H2A 0.9300 .
C3 H3A 0.9300 .
C4 C5 1.520(13) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.503(13) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.481(11) .
C8 C15 1.376(11) .
C8 C9 1.380(12) .
C9 C10 1.375(10) .
C9 H9A 0.9300 .
C10 C13 1.404(12) .
C10 C11 1.502(11) .
C12 C13 1.482(11) .
C13 C14 1.367(12) .
C14 C15 1.399(11) .
C14 H14A 0.9300 .
C15 C16 1.509(11) .
C17 C18 1.507(12) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.490(13) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9300 .
C21 C22 1.336(14) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
Cl2 C23 1.68(2) .
Cl1 C23 1.65(2) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
