#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:09:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180126 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/24/7102482.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_7102482
loop_
_publ_author_name
'Carlucci, Lucia'
'Ciani, Gianfranco'
'Proserpio, Davide M'
_publ_section_title
;
 A new type of entanglement involving one-dimensional ribbons of rings
 catenated to a three-dimensional network in the nanoporous structure
 of [Co(bix)2(H2O)2](SO4).7H2O [bix =
 1,4-bis(imidazol-1-ylmethyl)benzene].
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              380
_journal_page_last               381
_journal_paper_doi               10.1039/b314322h
_journal_year                    2004
_chemical_formula_sum            'C28 H46 Co N8 O13 S'
_chemical_formula_weight         793.72
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 120.026(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.132(5)
_cell_length_b                   12.615(2)
_cell_length_c                   24.746(4)
_cell_measurement_reflns_used    938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     7604(2)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       SMART
_diffrn_measurement_method       omega-scan
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            36237
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8330
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_obs          0.0683
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1097P)²+21.1340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2185
_refine_ls_wR_factor_obs         0.1893
_reflns_number_observed          5620
_reflns_number_total             8330
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b314322h.txt
_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 2.4.1 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      'C 2/c'
_cod_database_code               7102482
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'
'-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
C11 C 0.07261(17) 0.1807(3) 0.3629(2) 0.0464(9) Uani 1 1 d .
H33 H 0.1053 0.1609 0.3649 0.056 Uiso 1 1 calc R
C12 C 0.06857(18) 0.2478(3) 0.4023(2) 0.0520(10) Uani 1 1 d .
H20 H 0.0973 0.2828 0.4358 0.062 Uiso 1 1 calc R
C13 C -0.01245(16) 0.1921(3) 0.33407(18) 0.0373(8) Uani 1 1 d .
H14 H -0.0503 0.1825 0.3125 0.045 Uiso 1 1 calc R
C14 C -0.0104(2) 0.3071(3) 0.4171(2) 0.0568(12) Uani 1 1 d .
H23A H 0.0062 0.2789 0.4592 0.068 Uiso 1 1 calc R
H23B H -0.0493 0.2903 0.3961 0.068 Uiso 1 1 calc R
C15 C -0.0441(3) 0.4895(5) 0.3772(2) 0.0772(16) Uani 1 1 d .
H36 H -0.0756 0.4599 0.3442 0.093 Uiso 1 1 calc R
C16 C -0.00363(19) 0.4250(3) 0.42046(19) 0.0466(10) Uani 1 1 d .
C17 C 0.0426(2) 0.4717(3) 0.4690(2) 0.0524(10) Uani 1 1 d .
H17 H 0.0704 0.4295 0.4988 0.063 Uiso 1 1 calc R
C18 C 0.0475(2) 0.5803(4) 0.4734(3) 0.0635(14) Uani 1 1 d .
H22 H 0.0788 0.6105 0.5063 0.076 Uiso 1 1 calc R
C21 C -0.0796(3) -0.1210(4) 0.1379(3) 0.0714(15) Uani 1 1 d .
H44 H -0.1097 -0.1021 0.1419 0.086 Uiso 1 1 calc R
C22 C 0.0017(3) -0.1325(4) 0.1550(3) 0.0725(16) Uani 1 1 d .
H43 H 0.0395 -0.1247 0.1724 0.087 Uiso 1 1 calc R
C23 C -0.0826(4) -0.1816(5) 0.0917(3) 0.092(2) Uani 1 1 d .
H34 H -0.1137 -0.2127 0.0590 0.110 Uiso 1 1 calc R
C24 C -0.0126(4) -0.2364(4) 0.0617(4) 0.121(3) Uani 1 1 d .
H40A H 0.0227 -0.2070 0.0716 0.145 Uiso 1 1 calc R
H40B H -0.0387 -0.2192 0.0186 0.145 Uiso 1 1 calc R
C25 C -0.0076(3) -0.3561(4) 0.0692(3) 0.0737(18) Uani 1 1 d .
C26 C 0.0381(3) -0.4007(5) 0.1171(3) 0.091(2) Uani 1 1 d .
H39 H 0.0657 -0.3574 0.1464 0.109 Uiso 1 1 calc R
C31 C 0.32665(15) 0.3983(3) 0.4785(2) 0.0441(9) Uani 1 1 d .
H30 H 0.3223 0.4503 0.5023 0.053 Uiso 1 1 calc R
C32 C 0.32122(18) 0.2536(4) 0.4322(2) 0.0527(10) Uani 1 1 d .
H32 H 0.3120 0.1845 0.4176 0.063 Uiso 1 1 calc R
C33 C 0.3525(2) 0.3192(4) 0.4200(2) 0.0587(12) Uani 1 1 d .
H29 H 0.3686 0.3041 0.3960 0.070 Uiso 1 1 calc R
C34 C 0.38162(17) 0.5098(3) 0.4455(2) 0.0537(11) Uani 1 1 d .
H19A H 0.3734 0.5662 0.4663 0.064 Uiso 1 1 calc R
H19B H 0.3656 0.5293 0.4019 0.064 Uiso 1 1 calc R
C35 C 0.44295(16) 0.5018(3) 0.4739(2) 0.0395(8) Uani 1 1 d .
C36 C 0.47668(17) 0.4681(3) 0.5348(2) 0.0446(9) Uani 1 1 d .
H18 H 0.4611 0.4459 0.5583 0.054 Uiso 1 1 calc R
C37 C 0.46695(17) 0.5332(3) 0.4390(2) 0.0419(9) Uani 1 1 d .
H16 H 0.4449 0.5551 0.3978 0.050 Uiso 1 1 calc R
C41 C 0.17325(19) 0.4521(4) 0.4644(2) 0.0556(11) Uani 1 1 d .
H25 H 0.1782 0.4594 0.5043 0.067 Uiso 1 1 calc R
C42 C 0.17910(17) 0.3940(4) 0.3876(2) 0.0501(10) Uani 1 1 d .
H27 H 0.1885 0.3530 0.3632 0.060 Uiso 1 1 calc R
C43 C 0.1413(2) 0.5155(4) 0.4153(2) 0.0672(13) Uani 1 1 d .
H35 H 0.1206 0.5731 0.4150 0.081 Uiso 1 1 calc R
C44 C 0.1180(2) 0.5217(6) 0.3030(2) 0.0770(17) Uani 1 1 d .
H37A H 0.1274 0.4796 0.2768 0.092 Uiso 1 1 calc R
H37B H 0.1307 0.5935 0.3040 0.092 Uiso 1 1 calc R
C45 C 0.0280(2) 0.4270(4) 0.2626(2) 0.0637(12) Uani 1 1 d .
H41 H 0.0468 0.3630 0.2711 0.076 Uiso 1 1 calc R
C46 C 0.0568(2) 0.5220(4) 0.2755(2) 0.0563(11) Uani 1 1 d .
C47 C 0.0282(2) 0.6157(4) 0.2630(2) 0.0600(12) Uani 1 1 d .
H42 H 0.0470 0.6797 0.2720 0.072 Uiso 1 1 calc R
N11 N 0.02171(13) 0.1455(2) 0.31926(14) 0.0355(6) Uani 1 1 d .
N12 N 0.01434(14) 0.2546(2) 0.38387(16) 0.0417(7) Uani 1 1 d .
N21 N -0.02742(18) -0.0911(3) 0.17785(19) 0.0550(10) Uani 1 1 d .
N22 N -0.0308(3) -0.1875(3) 0.1029(2) 0.0862(17) Uani 1 1 d .
N31 N 0.30506(13) 0.3036(3) 0.46918(15) 0.0428(7) Uani 1 1 d .
N32 N 0.35578(13) 0.4119(3) 0.44972(17) 0.0457(8) Uani 1 1 d .
N41 N 0.19691(13) 0.3765(3) 0.44689(16) 0.0442(8) Uani 1 1 d .
N42 N 0.14582(16) 0.4778(3) 0.36673(18) 0.0583(10) Uani 1 1 d .
O1S O 0.1560(3) 0.2746(6) 0.0993(3) 0.146(2) Uani 1 1 d .
O2S O 0.1827(3) 0.7059(7) 0.2311(5) 0.199(4) Uani 1 1 d .
O3S O 0.1337(4) 0.8975(7) 0.2176(6) 0.228(5) Uani 1 1 d .
O4S O 0.2386(4) 0.4827(8) 0.2984(5) 0.220(5) Uani 1 1 d .
O5S O 0.2419(4) 0.1372(9) 0.1072(8) 0.299(8) Uani 1 1 d .
O6S O 0.2203(9) 0.9232(13) 0.420(2) 0.30(2) Uani 0.50 1 d P
O7S O 0.3094(11) 0.9809(15) 0.3780(11) 0.222(10) Uani 0.50 1 d P
O8S O 0.2444(19) 0.966(2) 0.3788(10) 0.36(3) Uani 0.50 1 d P
O9S O 0.2244(11) 0.820(5) 0.484(2) 0.47(4) Uani 0.50 1 d P
O11 O 0.2074(4) 0.0747(6) 0.2600(4) 0.206(4) Uani 1 1 d D
O12 O 0.2223(2) 0.2578(6) 0.2707(3) 0.161(3) Uani 1 1 d D
O13 O 0.14028(19) 0.1853(6) 0.1900(2) 0.129(2) Uani 1 1 d D
O14 O 0.15771(16) 0.1822(4) 0.29326(18) 0.0831(12) Uani 1 1 d D
O111 O 0.08304(13) 0.0260(2) 0.26519(15) 0.0567(8) Uani 1 1 d .
O222 O 0.28681(12) 0.3569(3) 0.57983(14) 0.0547(8) Uani 1 1 d .
S S 0.18157(6) 0.18044(16) 0.25277(7) 0.0845(5) Uani 1 1 d D
Co1 Co 0.0000 0.02710(5) 0.2500 0.0368(2) Uani 1 2 d S
Co2 Co 0.2500 0.2500 0.5000 0.0391(2) Uani 1 2 d S
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'
S S 0.1246 0.1234 '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'
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
C12 C11 N11 110.1(4) . .
C11 C12 N12 106.6(4) . .
N11 C13 N12 111.4(3) . .
N12 C14 C16 113.2(3) . .
C16 C15 C26 119.9(6) . 2_565
C15 C16 C17 118.4(4) . .
C15 C16 C14 120.8(5) . .
C17 C16 C14 120.7(4) . .
C18 C17 C16 120.4(5) . .
C25 C18 C17 121.2(5) 2_565 .
C23 C21 N21 111.3(6) . .
N21 C22 N22 110.2(6) . .
N22 C23 C21 104.9(6) . .
N22 C24 C25 111.8(4) . .
C18 C25 C26 119.2(5) 2_545 .
C18 C25 C24 120.3(7) 2_545 .
C26 C25 C24 120.4(7) . .
C25 C26 C15 120.9(6) . 2_545
N31 C31 N32 112.2(4) . .
C33 C32 N31 109.9(4) . .
C32 C33 N32 106.4(4) . .
N32 C34 C35 113.8(3) . .
C36 C35 C37 118.7(4) . .
C36 C35 C34 122.0(3) . .
C37 C35 C34 119.2(4) . .
C37 C36 C35 121.1(3) 5_666 .
C36 C37 C35 120.2(4) 5_666 .
N41 C41 C43 109.9(4) . .
N41 C42 N42 111.7(4) . .
C41 C43 N42 106.0(4) . .
N42 C44 C46 111.1(4) . .
C45 C45 C46 120.6(3) 2 .
C47 C46 C45 118.6(5) . .
C47 C46 C44 121.0(5) . .
C45 C46 C44 120.4(5) . .
C46 C47 C47 120.8(3) . 2
C13 N11 C11 104.8(3) . .
C13 N11 Co1 125.5(3) . .
C11 N11 Co1 129.2(3) . .
C13 N12 C12 107.0(3) . .
C13 N12 C14 125.1(3) . .
C12 N12 C14 127.3(4) . .
C22 N21 C21 104.9(5) . .
C22 N21 Co1 126.2(4) . .
C21 N21 Co1 127.5(3) . .
C23 N22 C22 108.6(4) . .
C23 N22 C24 126.4(6) . .
C22 N22 C24 124.7(7) . .
C31 N31 C32 105.0(3) . .
C31 N31 Co2 125.4(3) . .
C32 N31 Co2 129.4(3) . .
C31 N32 C33 106.5(3) . .
C31 N32 C34 127.2(4) . .
C33 N32 C34 126.1(4) . .
C42 N41 C41 105.5(4) . .
C42 N41 Co2 125.1(3) . .
C41 N41 Co2 129.4(3) . .
C42 N42 C43 107.0(4) . .
C42 N42 C44 127.3(4) . .
C43 N42 C44 125.6(4) . .
O6S O8S O7S 142(2) . .
O12 S O13 114.5(4) . .
O12 S O14 111.0(3) . .
O13 S O14 110.5(3) . .
O12 S O11 108.3(5) . .
O13 S O11 104.9(5) . .
O14 S O11 107.3(3) . .
N11 Co1 N11 90.39(16) 2 .
N11 Co1 N21 88.78(13) 2 .
N11 Co1 N21 176.35(14) . .
N11 Co1 N21 176.35(14) 2 2
N11 Co1 N21 88.78(13) . 2
N21 Co1 N21 92.3(2) . 2
N11 Co1 O111 90.85(12) 2 2
N11 Co1 O111 89.68(11) . 2
N21 Co1 O111 86.78(14) . 2
N21 Co1 O111 92.70(14) 2 2
N11 Co1 O111 89.68(11) 2 .
N11 Co1 O111 90.85(12) . .
N21 Co1 O111 92.70(14) . .
N21 Co1 O111 86.78(14) 2 .
O111 Co1 O111 179.25(17) 2 .
N41 Co2 N41 180.0(2) . 7_556
N41 Co2 N31 87.28(12) . .
N41 Co2 N31 92.72(12) 7_556 .
N41 Co2 N31 92.72(12) . 7_556
N31 Co2 N31 180.00(8) . 7_556
N41 Co2 O222 92.05(13) . 7_556
N41 Co2 O222 87.95(13) 7_556 7_556
N31 Co2 O222 88.45(12) . 7_556
N31 Co2 O222 91.55(12) 7_556 7_556
N41 Co2 O222 87.95(13) . .
N41 Co2 O222 92.05(13) 7_556 .
N31 Co2 O222 91.55(12) . .
N31 Co2 O222 88.45(12) 7_556 .
O222 Co2 O222 180.000(1) 7_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 C12 1.339(6) .
C11 N11 1.366(5) .
C12 N12 1.359(5) .
C13 N11 1.325(5) .
C13 N12 1.334(5) .
C14 N12 1.475(5) .
C14 C16 1.497(6) .
C15 C16 1.373(7) .
C15 C26 1.395(9) 2_565
C16 C17 1.385(6) .
C17 C18 1.375(6) .
C18 C25 1.353(8) 2_565
C21 C23 1.343(7) .
C21 N21 1.351(7) .
C22 N21 1.315(6) .
C22 N22 1.341(8) .
C23 N22 1.341(9) .
C24 N22 1.486(6) .
C24 C25 1.519(7) .
C25 C18 1.353(8) 2_545
C25 C26 1.360(10) .
C26 C15 1.395(9) 2_545
C31 N31 1.308(5) .
C31 N32 1.338(5) .
C32 C33 1.347(6) .
C32 N31 1.363(5) .
C33 N32 1.359(6) .
C34 N32 1.464(5) .
C34 C35 1.506(6) .
C35 C36 1.385(6) .
C35 C37 1.395(5) .
C36 C37 1.381(6) 5_666
C37 C36 1.381(6) 5_666
C41 N41 1.353(6) .
C41 C43 1.353(7) .
C42 N41 1.309(5) .
C42 N42 1.333(6) .
C43 N42 1.356(6) .
C44 N42 1.474(6) .
C44 C46 1.501(7) .
C45 C45 1.373(10) 2
C45 C46 1.392(7) .
C46 C47 1.375(7) .
C47 C47 1.383(10) 2
N11 Co1 2.120(3) .
N21 Co1 2.151(4) .
N31 Co2 2.149(3) .
N41 Co2 2.131(3) .
O6S O8S 1.58(5) .
O7S O8S 1.85(5) .
O11 S 1.487(6) .
O12 S 1.398(5) .
O13 S 1.400(5) .
O14 S 1.459(4) .
O111 Co1 2.172(3) .
O222 Co2 2.178(3) .
Co1 N11 2.120(3) 2
Co1 N21 2.151(4) 2
Co1 O111 2.172(3) 2
Co2 N41 2.131(3) 7_556
Co2 N31 2.149(3) 7_556
Co2 O222 2.178(3) 7_556
