#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:38:21 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180442 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/11/7211190.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_7211190
loop_
_publ_author_name
'Bu, Yang'
'Jiang, Feilong'
'Zhou, Kang'
'Li, Xingjun'
'Zhang, Linjie'
'Gai, Yanli'
'Hong, Maochun'
_publ_section_title
;
 Structural evolution via modifying (6,3) layer: from inclined
 polycatenation to parallel polyrotaxane-like interpenetration
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8426
_journal_paper_doi               10.1039/c3ce41417e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C26 H20 Co N2 O6 S'
_chemical_formula_weight         547.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                105.110(5)
_cell_angle_beta                 91.309(5)
_cell_angle_gamma                99.975(5)
_cell_formula_units_Z            2
_cell_length_a                   8.6267(8)
_cell_length_b                   11.9716(16)
_cell_length_c                   12.8657(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1260.1(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10231
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_correction_T_min  0.9236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0732
_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)+(0.1557P)²+1.9011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.2420
_reflns_number_gt                3093
_reflns_number_total             4289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41417e.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_sg_symbol_H-M      P-1
_cod_database_code               7211190
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 0.63820(9) 0.09598(6) 0.24043(5) 0.0340(3) Uani 1 1 d .
S1 S 0.9346(3) 0.42419(18) 0.79100(13) 0.0723(7) Uani 1 1 d .
O3 O 1.2715(5) 0.0142(4) 0.8835(3) 0.0459(10) Uani 1 1 d .
O4 O 1.2691(6) 0.0654(4) 0.7321(4) 0.0595(13) Uani 1 1 d .
O1 O 0.7235(6) 0.2021(4) 0.3869(3) 0.0524(11) Uani 1 1 d .
O2 O 0.9116(6) 0.2373(5) 0.2798(3) 0.0637(14) Uani 1 1 d .
O6 O 1.1358(6) 0.1210(4) 1.0459(4) 0.0569(12) Uani 1 1 d .
H6 H 1.1909 0.0739 1.0123 0.068 Uiso 1 1 calc R
O5 O 1.1859(7) 0.3537(6) 0.3592(4) 0.0768(16) Uani 1 1 d .
H5A H 1.1150 0.3173 0.3104 0.092 Uiso 1 1 calc R
N2 N 0.5678(6) 0.2092(4) 0.1603(4) 0.0387(11) Uani 1 1 d .
N1 N 0.4211(6) 0.0265(5) 0.2846(4) 0.0415(12) Uani 1 1 d .
C2 C 0.9681(7) 0.3220(5) 0.4684(4) 0.0397(14) Uani 1 1 d .
C1 C 0.8609(8) 0.2505(5) 0.3725(4) 0.0433(15) Uani 1 1 d .
C10 C 1.1424(7) 0.1734(5) 0.8763(4) 0.0366(13) Uani 1 1 d .
C7 C 0.9131(8) 0.3391(5) 0.5718(4) 0.0425(14) Uani 1 1 d .
H7 H 0.8056 0.3109 0.5805 0.051 Uiso 1 1 calc R
C16 C 0.2866(8) -0.0582(6) 0.4150(5) 0.0527(17) Uani 1 1 d .
H16 H 0.2909 -0.1001 0.4680 0.063 Uiso 1 1 calc R
C8 C 1.0047(7) 0.3283(5) 0.8585(4) 0.0407(14) Uani 1 1 d .
C9 C 1.0965(7) 0.2446(5) 0.8157(4) 0.0394(13) Uani 1 1 d .
H9 H 1.1282 0.2360 0.7443 0.047 Uiso 1 1 calc R
C13 C 0.9620(7) 0.3409(5) 0.9633(5) 0.0447(14) Uani 1 1 d .
H13 H 0.9019 0.3992 0.9937 0.054 Uiso 1 1 calc R
C23 C 0.4741(7) 0.3633(6) 0.0535(6) 0.0520(18) Uani 1 1 d .
C11 C 1.0962(7) 0.1871(5) 0.9823(4) 0.0387(13) Uani 1 1 d .
C21 C 0.4993(8) 0.2980(6) 0.2113(5) 0.0476(15) Uani 1 1 d .
H21 H 0.4819 0.3077 0.2856 0.057 Uiso 1 1 calc R
C22 C 0.4526(8) 0.3764(6) 0.1605(6) 0.0555(17) Uani 1 1 d .
H22 H 0.4055 0.4391 0.1999 0.067 Uiso 1 1 calc R
C25 C 0.5903(7) 0.1957(6) 0.0552(5) 0.0437(14) Uani 1 1 d .
H25 H 0.6390 0.1331 0.0174 0.052 Uiso 1 1 calc R
C24 C 0.5433(8) 0.2714(7) 0.0013(6) 0.0576(19) Uani 1 1 d .
H24 H 0.5593 0.2596 -0.0733 0.069 Uiso 1 1 calc R
C12 C 1.0046(8) 0.2706(6) 1.0249(5) 0.0470(15) Uani 1 1 d .
H12 H 0.9714 0.2794 1.0960 0.056 Uiso 1 1 calc R
C6 C 1.0156(10) 0.3973(6) 0.6616(5) 0.0540(18) Uani 1 1 d .
C5 C 1.1714(10) 0.4399(7) 0.6488(7) 0.069(2) Uani 1 1 d .
H5 H 1.2414 0.4800 0.7104 0.082 Uiso 1 1 calc R
C3 C 1.1249(8) 0.3664(6) 0.4571(6) 0.0528(16) Uani 1 1 d .
C14 C 1.2321(7) 0.0812(5) 0.8275(5) 0.0417(14) Uani 1 1 d .
C18 C 0.1510(7) 0.0326(6) 0.3104(5) 0.0491(15) Uani 1 1 d .
H18 H 0.0578 0.0565 0.2903 0.059 Uiso 1 1 calc R
C26 C 0.4303(9) 0.4489(7) -0.0036(8) 0.072(2) Uani 1 1 d .
H26A H 0.3389 0.4807 0.0293 0.086 Uiso 1 1 calc R
H26B H 0.3987 0.4076 -0.0803 0.086 Uiso 1 1 calc R
C19 C 0.2847(7) 0.0553(5) 0.2600(5) 0.0444(14) Uani 1 1 d .
H19 H 0.2810 0.0936 0.2042 0.053 Uiso 1 1 calc R
C20 C 0.0025(8) -0.0493(6) 0.4516(6) 0.0558(17) Uani 1 1 d .
H20A H -0.0929 -0.0613 0.4028 0.067 Uiso 1 1 calc R
H20B H 0.0019 -0.1225 0.4739 0.067 Uiso 1 1 calc R
C15 C 0.4189(8) -0.0307(6) 0.3620(5) 0.0512(16) Uani 1 1 d .
H15 H 0.5136 -0.0532 0.3812 0.061 Uiso 1 1 calc R
C17 C 0.1493(8) -0.0250(6) 0.3911(5) 0.0464(15) Uani 1 1 d .
C4 C 1.2249(10) 0.4244(8) 0.5481(7) 0.075(2) Uani 1 1 d .
H4 H 1.3323 0.4538 0.5401 0.089 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'
Co Co 0.3494 0.9721 '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'
S S 0.1246 0.1234 '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_1
_geom_angle_site_symmetry_3
O1 Co1 O3 135.28(19) . 2_756
O1 Co1 N2 103.72(19) . .
O3 Co1 N2 100.02(18) 2_756 .
O1 Co1 N1 97.6(2) . .
O3 Co1 N1 115.29(19) 2_756 .
N2 Co1 N1 99.22(19) . .
O1 Co1 O4 94.14(18) . 2_756
O3 Co1 O4 59.77(16) 2_756 2_756
N2 Co1 O4 159.55(18) . 2_756
N1 Co1 O4 88.03(18) . 2_756
C8 S1 C6 106.3(3) . .
C14 O3 Co1 96.0(3) . 2_756
C14 O4 Co1 84.8(4) . 2_756
C1 O1 Co1 104.8(4) . .
C11 O6 H6 109.5 . .
C3 O5 H5A 109.5 . .
C21 N2 C25 118.2(5) . .
C21 N2 Co1 121.1(4) . .
C25 N2 Co1 120.7(4) . .
C19 N1 C15 115.9(5) . .
C19 N1 Co1 124.5(4) . .
C15 N1 Co1 117.9(4) . .
C3 C2 C7 119.2(6) . .
C3 C2 C1 120.9(6) . .
C7 C2 C1 119.8(6) . .
O2 C1 O1 121.9(6) . .
O2 C1 C2 118.9(6) . .
O1 C1 C2 119.1(5) . .
C9 C10 C11 119.4(5) . .
C9 C10 C14 120.0(5) . .
C11 C10 C14 120.6(5) . .
C6 C7 C2 119.9(6) . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
C17 C16 C15 119.9(6) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C13 C8 C9 118.7(5) . .
C13 C8 S1 115.0(4) . .
C9 C8 S1 126.2(5) . .
C10 C9 C8 120.9(5) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C12 C13 C8 121.6(6) . .
C12 C13 H13 119.2 . .
C8 C13 H13 119.2 . .
C22 C23 C24 117.3(6) . .
C22 C23 C26 121.4(7) . .
C24 C23 C26 121.2(7) . .
O6 C11 C12 117.6(5) . .
O6 C11 C10 122.8(5) . .
C12 C11 C10 119.7(5) . .
N2 C21 C22 122.6(6) . .
N2 C21 H21 118.7 . .
C22 C21 H21 118.7 . .
C23 C22 C21 119.8(6) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
N2 C25 C24 120.9(6) . .
N2 C25 H25 119.6 . .
C24 C25 H25 119.6 . .
C23 C24 C25 121.2(7) . .
C23 C24 H24 119.4 . .
C25 C24 H24 119.4 . .
C13 C12 C11 119.8(6) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C7 C6 C5 120.0(7) . .
C7 C6 S1 117.6(6) . .
C5 C6 S1 122.3(5) . .
C4 C5 C6 120.2(7) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
O5 C3 C4 117.9(7) . .
O5 C3 C2 122.3(6) . .
C4 C3 C2 119.7(7) . .
O4 C14 O3 119.2(5) . .
O4 C14 C10 121.2(6) . .
O3 C14 C10 119.6(5) . .
C19 C18 C17 120.6(6) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C23 C26 C26 111.0(7) . 2_665
C23 C26 H26A 109.4 . .
C26 C26 H26A 109.4 2_665 .
C23 C26 H26B 109.4 . .
C26 C26 H26B 109.4 2_665 .
H26A C26 H26B 108.0 . .
N1 C19 C18 123.5(5) . .
N1 C19 H19 118.3 . .
C18 C19 H19 118.3 . .
C20 C20 C17 111.5(7) 2_556 .
C20 C20 H20A 109.3 2_556 .
C17 C20 H20A 109.3 . .
C20 C20 H20B 109.3 2_556 .
C17 C20 H20B 109.3 . .
H20A C20 H20B 108.0 . .
N1 C15 C16 123.4(6) . .
N1 C15 H15 118.3 . .
C16 C15 H15 118.3 . .
C16 C17 C18 116.7(6) . .
C16 C17 C20 121.3(6) . .
C18 C17 C20 122.1(6) . .
C5 C4 C3 120.9(7) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.018(4) .
Co1 O3 2.051(4) 2_756
Co1 N2 2.063(4) .
Co1 N1 2.068(5) .
Co1 O4 2.319(4) 2_756
S1 C8 1.783(6) .
S1 C6 1.793(7) .
O3 C14 1.289(7) .
O3 Co1 2.051(4) 2_756
O4 C14 1.250(7) .
O4 Co1 2.319(4) 2_756
O1 C1 1.266(8) .
O2 C1 1.260(7) .
O6 C11 1.353(7) .
O6 H6 0.8400 .
O5 C3 1.359(8) .
O5 H5A 0.8400 .
N2 C21 1.335(8) .
N2 C25 1.341(7) .
N1 C19 1.336(7) .
N1 C15 1.347(7) .
C2 C3 1.391(9) .
C2 C7 1.400(8) .
C2 C1 1.494(8) .
C10 C9 1.392(8) .
C10 C11 1.406(8) .
C10 C14 1.473(8) .
C7 C6 1.386(9) .
C7 H7 0.9500 .
C16 C17 1.366(9) .
C16 C15 1.377(9) .
C16 H16 0.9500 .
C8 C13 1.382(8) .
C8 C9 1.393(8) .
C9 H9 0.9500 .
C13 C12 1.383(9) .
C13 H13 0.9500 .
C23 C22 1.366(10) .
C23 C24 1.370(11) .
C23 C26 1.498(8) .
C11 C12 1.390(8) .
C21 C22 1.381(9) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C25 C24 1.383(9) .
C25 H25 0.9500 .
C24 H24 0.9500 .
C12 H12 0.9500 .
C6 C5 1.382(11) .
C5 C4 1.364(12) .
C5 H5 0.9500 .
C3 C4 1.385(11) .
C18 C19 1.357(9) .
C18 C17 1.387(9) .
C18 H18 0.9500 .
C26 C26 1.543(14) 2_665
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C19 H19 0.9500 .
C20 C20 1.483(13) 2_556
C20 C17 1.526(9) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C15 H15 0.9500 .
C4 H4 0.9500 .
