#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:29:14 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179581 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/46/4504624.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_4504624
loop_
_publ_author_name
'Wang, Xin-Long'
'Qin, Chao'
'Wang, En-Bo'
_publ_section_title
;
 Polythreading of Infinite 1D Chains into Different Structural
 Motifs:  Two Poly(pseudo-rotaxane) Architectures Constructed by
 Concomitant Coordinative and Hydrogen Bonds
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              439
_journal_paper_doi               10.1021/cg050376u
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C26 H28 Co N2 O14'
_chemical_formula_weight         651.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.50(3)
_cell_angle_beta                 108.82(3)
_cell_angle_gamma                100.97(3)
_cell_formula_units_Z            2
_cell_length_a                   10.556(2)
_cell_length_b                   10.704(2)
_cell_length_c                   13.184(3)
_cell_measurement_reflns_used    12974
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.02
_cell_volume                     1312.7(7)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12974
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5945
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0475
_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)+(0.0557P)²+0.4633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                4236
_reflns_number_total             5945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050376usi20050803_124426.cif
_cod_data_source_block           www
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1312.8(4)
_cod_database_code               4504624
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Co1 Co 0.19136(4) 0.45185(4) 0.27839(3) 0.03024(12) Uani 1 1 d .
C1 C 0.2443(3) 0.4263(3) 0.0604(2) 0.0385(7) Uani 1 1 d .
H1A H 0.1479 0.3877 0.0275 0.046 Uiso 1 1 calc R
C2 C 0.3159(3) 0.4343(3) -0.0098(2) 0.0389(7) Uani 1 1 d .
H2A H 0.2681 0.4003 -0.0878 0.047 Uiso 1 1 calc R
C3 C 0.4595(3) 0.4933(3) 0.0360(2) 0.0284(6) Uani 1 1 d .
C4 C 0.5226(3) 0.5416(3) 0.1533(2) 0.0348(6) Uani 1 1 d .
H4A H 0.6183 0.5834 0.1886 0.042 Uiso 1 1 calc R
C5 C 0.4441(3) 0.5275(3) 0.2166(2) 0.0368(7) Uani 1 1 d .
H5A H 0.4895 0.5592 0.2948 0.044 Uiso 1 1 calc R
C6 C 0.2996(3) 0.7469(3) 0.3077(2) 0.0312(6) Uani 1 1 d .
H6A H 0.2493 0.7154 0.2300 0.037 Uiso 1 1 calc R
C7 C 0.3786(3) 0.8794(3) 0.3559(2) 0.0308(6) Uani 1 1 d .
H7A H 0.3806 0.9349 0.3113 0.037 Uiso 1 1 calc R
C8 C 0.4557(2) 0.9296(3) 0.4723(2) 0.0277(5) Uani 1 1 d .
C9 C 0.4436(3) 0.8406(3) 0.5324(2) 0.0346(6) Uani 1 1 d .
H9A H 0.4910 0.8695 0.6104 0.041 Uiso 1 1 calc R
C10 C 0.3622(3) 0.7099(3) 0.4774(2) 0.0367(7) Uani 1 1 d .
H10A H 0.3564 0.6524 0.5199 0.044 Uiso 1 1 calc R
C11 C 0.3010(3) 0.0494(3) -0.1866(2) 0.0301(6) Uani 1 1 d .
C12 C 0.4414(3) 0.1206(3) -0.1386(2) 0.0318(6) Uani 1 1 d .
H12A H 0.4875 0.1335 -0.1864 0.038 Uiso 1 1 calc R
C13 C 0.5170(3) 0.1739(3) -0.0221(2) 0.0297(6) Uani 1 1 d .
C14 C 0.4454(3) 0.1581(3) 0.0495(2) 0.0312(6) Uani 1 1 d .
C15 C 0.3053(3) 0.0845(3) 0.0010(2) 0.0374(7) Uani 1 1 d .
H15A H 0.2575 0.0730 0.0479 0.045 Uiso 1 1 calc R
C16 C 0.2345(3) 0.0280(3) -0.1145(2) 0.0374(7) Uani 1 1 d .
H16A H 0.1421 -0.0246 -0.1440 0.045 Uiso 1 1 calc R
C17 C 0.2273(3) -0.0056(3) -0.3119(2) 0.0309(6) Uani 1 1 d .
C18 C 0.2454(3) 0.0699(3) -0.3804(2) 0.0304(6) Uani 1 1 d .
H18A H 0.3053 0.1569 -0.3463 0.037 Uiso 1 1 calc R
C19 C 0.1790(3) 0.0234(3) -0.4980(2) 0.0296(6) Uani 1 1 d .
C20 C 0.0916(3) -0.1109(3) -0.5489(2) 0.0308(6) Uani 1 1 d .
C21 C 0.0751(3) -0.1854(3) -0.4790(2) 0.0358(6) Uani 1 1 d .
H21A H 0.0187 -0.2737 -0.5119 0.043 Uiso 1 1 calc R
C22 C 0.1380(3) -0.1352(3) -0.3630(2) 0.0367(6) Uani 1 1 d .
H22A H 0.1208 -0.1879 -0.3192 0.044 Uiso 1 1 calc R
C23 C 0.6714(3) 0.2370(3) 0.0076(3) 0.0390(7) Uani 1 1 d .
C24 C 0.5004(3) 0.2182(3) 0.1775(2) 0.0404(7) Uani 1 1 d .
C25 C 0.2112(3) 0.1278(3) -0.5532(2) 0.0378(7) Uani 1 1 d .
C26 C 0.0124(3) -0.1879(3) -0.6751(2) 0.0377(7) Uani 1 1 d .
N1 N 0.2909(2) 0.6616(2) 0.36561(19) 0.0310(5) Uani 1 1 d .
N2 N 0.3054(2) 0.4706(2) 0.17251(19) 0.0338(5) Uani 1 1 d .
O1 O -0.0619(2) -0.3039(2) -0.70354(18) 0.0537(6) Uani 1 1 d .
O2 O 0.0278(3) -0.1325(3) -0.74799(17) 0.0508(6) Uani 1 1 d .
O3 O 0.1721(3) 0.0930(2) -0.66147(18) 0.0516(6) Uani 1 1 d .
O4 O 0.2758(2) 0.2444(2) -0.49372(19) 0.0501(6) Uani 1 1 d .
O5 O 0.7148(2) 0.2281(3) -0.0678(2) 0.0633(7) Uani 1 1 d .
O6 O 0.7532(2) 0.2980(3) 0.1116(2) 0.0567(7) Uani 1 1 d .
O7 O 0.4189(3) 0.2082(3) 0.22529(18) 0.0599(7) Uani 1 1 d .
O8 O 0.6315(2) 0.2796(3) 0.23264(19) 0.0575(7) Uani 1 1 d .
O1W O 0.0137(2) 0.4891(2) 0.16990(17) 0.0435(5) Uani 1 1 d D
H3 H -0.0547 0.4300 0.1518 0.065 Uiso 1 1 d RD
H4 H -0.0015 0.5492 0.1974 0.065 Uiso 1 1 d RD
O2W O 0.0866(2) 0.4383(2) 0.38714(18) 0.0536(6) Uani 1 1 d D
H7 H 0.1239 0.4500 0.4490 0.080 Uiso 1 1 d RD
H8 H 0.0232 0.4666 0.3813 0.080 Uiso 1 1 d RD
O3W O 0.3543(2) 0.3924(2) 0.38045(18) 0.0463(5) Uani 1 1 d D
H11 H 0.3645 0.4400 0.4334 0.070 Uiso 1 1 d RD
H12 H 0.3307 0.3485 0.4193 0.070 Uiso 1 1 d RD
O4W O 0.0950(2) 0.2485(2) 0.19159(18) 0.0490(6) Uani 1 1 d D
H5 H 0.0690 0.2117 0.1256 0.073 Uiso 1 1 d RD
H6 H 0.1311 0.2095 0.2283 0.073 Uiso 1 1 d RD
O5W O 0.0417(3) 0.8472(3) 0.0339(2) 0.0767(9) Uani 1 1 d D
H1 H 0.0978 0.8033 0.0420 0.115 Uiso 1 1 d RD
H2 H 0.0191 0.8360 0.0858 0.115 Uiso 1 1 d RD
O6W O -0.1684(3) -0.4982(3) -0.6135(2) 0.0785(9) Uani 1 1 d D
H9 H -0.1736 -0.4399 -0.6442 0.118 Uiso 1 1 d RD
H10 H -0.2448 -0.5524 -0.6540 0.118 Uiso 1 1 d RD
H13 H 0.689(3) 0.295(3) 0.172(3) 0.045(9) Uiso 1 1 d .
H14 H 0.108(4) -0.008(5) -0.701(4) 0.082(13) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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_3
O4W Co1 O2W 89.14(10) .
O4W Co1 O3W 86.43(10) .
O2W Co1 O3W 90.31(10) .
O4W Co1 O1W 87.49(9) .
O2W Co1 O1W 87.77(10) .
O3W Co1 O1W 173.65(8) .
O4W Co1 N2 92.52(9) .
O2W Co1 N2 177.84(9) .
O3W Co1 N2 88.42(9) .
O1W Co1 N2 93.69(9) .
O4W Co1 N1 179.18(9) .
O2W Co1 N1 91.61(9) .
O3W Co1 N1 93.90(9) .
O1W Co1 N1 92.20(9) .
N2 Co1 N1 86.74(9) .
N2 C1 C2 123.6(2) .
N2 C1 H1A 118.2 .
C2 C1 H1A 118.2 .
C1 C2 C3 119.9(3) .
C1 C2 H2A 120.0 .
C3 C2 H2A 120.0 .
C2 C3 C4 116.3(2) .
C2 C3 C3 121.9(3) 2_665
C4 C3 C3 121.8(3) 2_665
C5 C4 C3 120.0(2) .
C5 C4 H4A 120.0 .
C3 C4 H4A 120.0 .
N2 C5 C4 123.8(3) .
N2 C5 H5A 118.1 .
C4 C5 H5A 118.1 .
N1 C6 C7 123.9(2) .
N1 C6 H6A 118.0 .
C7 C6 H6A 118.0 .
C6 C7 C8 119.4(3) .
C6 C7 H7A 120.3 .
C8 C7 H7A 120.3 .
C9 C8 C7 116.3(2) .
C9 C8 C8 122.3(3) 2_676
C7 C8 C8 121.4(3) 2_676
C10 C9 C8 120.5(2) .
C10 C9 H9A 119.8 .
C8 C9 H9A 119.8 .
N1 C10 C9 123.0(3) .
N1 C10 H10A 118.5 .
C9 C10 H10A 118.5 .
C16 C11 C12 117.8(2) .
C16 C11 C17 122.0(2) .
C12 C11 C17 120.1(2) .
C11 C12 C13 123.1(3) .
C11 C12 H12A 118.4 .
C13 C12 H12A 118.4 .
C12 C13 C14 118.1(2) .
C12 C13 C23 112.3(2) .
C14 C13 C23 129.6(2) .
C15 C14 C13 118.4(2) .
C15 C14 C24 113.5(3) .
C13 C14 C24 127.9(2) .
C16 C15 C14 122.2(3) .
C16 C15 H15A 118.9 .
C14 C15 H15A 118.9 .
C15 C16 C11 120.2(3) .
C15 C16 H16A 119.9 .
C11 C16 H16A 119.9 .
C18 C17 C22 117.9(2) .
C18 C17 C11 121.4(2) .
C22 C17 C11 120.6(3) .
C17 C18 C19 123.7(2) .
C17 C18 H18A 118.1 .
C19 C18 H18A 118.1 .
C18 C19 C20 117.5(3) .
C18 C19 C25 113.4(2) .
C20 C19 C25 129.1(2) .
C21 C20 C19 118.0(2) .
C21 C20 C26 114.1(2) .
C19 C20 C26 127.9(3) .
C22 C21 C20 123.2(3) .
C22 C21 H21A 118.4 .
C20 C21 H21A 118.4 .
C21 C22 C17 119.6(3) .
C21 C22 H22A 120.2 .
C17 C22 H22A 120.2 .
O5 C23 O6 121.5(3) .
O5 C23 C13 119.0(3) .
O6 C23 C13 119.5(3) .
O7 C24 O8 121.6(3) .
O7 C24 C14 119.3(3) .
O8 C24 C14 119.1(3) .
O4 C25 O3 121.0(3) .
O4 C25 C19 119.3(3) .
O3 C25 C19 119.6(3) .
O1 C26 O2 121.7(3) .
O1 C26 C20 118.7(3) .
O2 C26 C20 119.6(3) .
C6 N1 C10 116.9(2) .
C6 N1 Co1 120.12(17) .
C10 N1 Co1 122.4(2) .
C1 N2 C5 116.4(2) .
C1 N2 Co1 122.44(18) .
C5 N2 Co1 121.20(19) .
C26 O2 H14 112.7(19) .
C25 O3 H14 112(2) .
C23 O6 H13 110.5(14) .
C24 O8 H13 111.7(15) .
Co1 O1W H3 111.0 .
Co1 O1W H4 112.8 .
H3 O1W H4 104.8 .
Co1 O2W H7 122.8 .
Co1 O2W H8 120.0 .
H7 O2W H8 106.5 .
Co1 O3W H11 95.9 .
Co1 O3W H12 114.5 .
H11 O3W H12 72.8 .
Co1 O4W H5 127.6 .
Co1 O4W H6 107.4 .
H5 O4W H6 113.7 .
H1 O5W H2 95.5 .
H9 O6W H10 98.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4W 2.080(2) .
Co1 O2W 2.088(2) .
Co1 O3W 2.120(2) .
Co1 O1W 2.132(2) .
Co1 N2 2.136(2) .
Co1 N1 2.141(2) .
C1 N2 1.329(4) .
C1 C2 1.378(4) .
C1 H1A 0.9300 .
C2 C3 1.389(4) .
C2 H2A 0.9300 .
C3 C4 1.390(4) .
C3 C3 1.482(5) 2_665
C4 C5 1.365(4) .
C4 H4A 0.9300 .
C5 N2 1.342(4) .
C5 H5A 0.9300 .
C6 N1 1.329(4) .
C6 C7 1.378(4) .
C6 H6A 0.9300 .
C7 C8 1.396(4) .
C7 H7A 0.9300 .
C8 C9 1.387(4) .
C8 C8 1.480(5) 2_676
C9 C10 1.374(4) .
C9 H9A 0.9300 .
C10 N1 1.337(4) .
C10 H10A 0.9300 .
C11 C16 1.384(4) .
C11 C12 1.385(4) .
C11 C17 1.491(4) .
C12 C13 1.396(4) .
C12 H12A 0.9300 .
C13 C14 1.405(4) .
C13 C23 1.521(4) .
C14 C15 1.389(4) .
C14 C24 1.523(4) .
C15 C16 1.381(4) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C18 1.378(4) .
C17 C22 1.387(4) .
C18 C19 1.396(4) .
C18 H18A 0.9300 .
C19 C20 1.419(4) .
C19 C25 1.514(4) .
C20 C21 1.382(4) .
C20 C26 1.532(4) .
C21 C22 1.376(4) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 O5 1.214(4) .
C23 O6 1.287(4) .
C24 O7 1.223(4) .
C24 O8 1.287(4) .
C25 O4 1.230(4) .
C25 O3 1.288(4) .
C26 O1 1.233(4) .
C26 O2 1.278(4) .
O2 H14 1.32(5) .
O3 H14 1.06(5) .
O6 H13 1.20(4) .
O8 H13 1.17(4) .
O1W H3 0.7893 .
O1W H4 0.7332 .
O2W H7 0.7494 .
O2W H8 0.7752 .
O3W H11 0.7226 .
O3W H12 0.8333 .
O4W H5 0.7958 .
O4W H6 0.7679 .
O5W H1 0.8200 .
O5W H2 0.8200 .
O6W H9 0.8200 .
O6W H10 0.8200 .
