#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:42:28 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180351 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/20/7202092.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_7202092
loop_
_publ_author_name
'Carlucci, Lucia'
'Ciani, Gianfranco'
'Maggini, Simona'
'Proserpio, Davide M.'
_publ_section_title
;
 Metal--organic coordination frameworks assembled with the long
 flexible ligand 4,4′-bis(imidazol-1-ylmethyl)biphenyl
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1191
_journal_paper_doi               10.1039/b803815e
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C40 H36 Co N8 O4 S'
_chemical_formula_weight         783.76
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 106.640(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.742(11)
_cell_length_b                   9.127(3)
_cell_length_c                   12.180(4)
_cell_measurement_reflns_used    275
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      3
_cell_volume                     3700(2)
_computing_molecular_graphics    TOPOS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.933
_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  0.2890
_diffrn_reflns_av_sigmaI/netI    0.2946
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18600
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3856
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.2461
_refine_ls_R_factor_obs          0.0786
_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)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1589
_refine_ls_wR_factor_obs         0.1115
_reflns_number_observed          1479
_reflns_number_total             3856
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b803815e.txt
_cod_data_source_block           5_lu682_Co(bimb)2(SO4)
_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      'C2/c '
_cod_database_code               7202092
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.7381(3) 0.0144(13) 0.5864(9) 0.036(3) Uani 0.751(13) 1 d P A 1
H1A H 0.7426 -0.0816 0.5675 0.043 Uiso 0.751(13) 1 calc PR A 1
C2A C 0.6990(3) 0.0627(11) 0.5654(9) 0.035(3) Uani 0.751(13) 1 d P A 1
H2A H 0.6778 -0.0012 0.5345 0.042 Uiso 0.751(13) 1 calc PR A 1
C3A C 0.7622(3) 0.2477(11) 0.6583(9) 0.035(3) Uani 0.751(13) 1 d P A 1
H3A H 0.7835 0.3112 0.6899 0.041 Uiso 0.751(13) 1 calc PR A 1
C4A C 0.7238(3) 0.2982(11) 0.6369(9) 0.033(3) Uani 0.751(13) 1 d P A 1
H4A H 0.7192 0.3950 0.6534 0.039 Uiso 0.751(13) 1 calc PR A 1
C1B C 0.7602(10) 0.181(4) 0.718(3) 0.048(10) Uiso 0.249(13) 1 d P A 2
H1B H 0.7780 0.1971 0.7897 0.058 Uiso 0.249(13) 1 calc PR A 2
C2B C 0.7209(11) 0.236(4) 0.687(3) 0.053(12) Uiso 0.249(13) 1 d P A 2
H2B H 0.7144 0.2997 0.7382 0.064 Uiso 0.249(13) 1 calc PR A 2
C3B C 0.7014(9) 0.116(3) 0.511(3) 0.033(9) Uiso 0.249(13) 1 d P A 2
H3B H 0.6816 0.0897 0.4447 0.040 Uiso 0.249(13) 1 calc PR A 2
C4B C 0.7404(9) 0.064(3) 0.527(3) 0.043(10) Uiso 0.249(13) 1 d P A 2
H4B H 0.7470 0.0077 0.4711 0.052 Uiso 0.249(13) 1 calc PR A 2
C16 C 0.46183(17) 0.2044(6) 0.6425(5) 0.0251(16) Uani 1 1 d . . .
H16 H 0.4593 0.1266 0.6893 0.030 Uiso 1 1 calc R . .
C3 C 0.58884(18) 0.0119(8) 0.6712(5) 0.0322(16) Uani 1 1 d . . .
H3 H 0.5832 -0.0549 0.7221 0.039 Uiso 1 1 calc R . .
C11 C 0.38262(19) 0.5727(7) 0.7657(5) 0.0332(17) Uani 1 1 d . . .
H11 H 0.4023 0.6228 0.8208 0.040 Uiso 1 1 calc R . .
C14 C 0.45794(19) 0.4245(7) 0.5701(5) 0.0361(18) Uani 1 1 d . . .
H14 H 0.4533 0.5243 0.5575 0.043 Uiso 1 1 calc R . .
C2 C 0.6248(2) 0.0754(7) 0.6825(6) 0.0369(18) Uani 1 1 d . A .
H2 H 0.6481 0.0614 0.7421 0.044 Uiso 1 1 calc R . .
C15 C 0.47377(18) 0.3317(7) 0.5084(5) 0.0319(17) Uani 1 1 d . . .
H15 H 0.4812 0.3574 0.4434 0.038 Uiso 1 1 calc R . .
C10 C 0.39303(19) 0.4520(7) 0.7101(5) 0.0280(17) Uani 1 1 d . . .
C13 C 0.43574(17) 0.3988(7) 0.7474(5) 0.0262(16) Uani 1 1 d . . .
H13A H 0.4530 0.4789 0.7843 0.031 Uiso 1 1 calc R . .
H13B H 0.4380 0.3218 0.8038 0.031 Uiso 1 1 calc R . .
C8 C 0.3239(2) 0.4325(7) 0.6025(6) 0.0392(19) Uani 1 1 d . . .
H8 H 0.3043 0.3839 0.5461 0.047 Uiso 1 1 calc R . .
C12 C 0.3429(2) 0.6183(7) 0.7392(6) 0.0393(19) Uani 1 1 d . . .
H12 H 0.3367 0.6986 0.7780 0.047 Uiso 1 1 calc R . .
C1 C 0.5815(2) 0.1525(7) 0.5237(6) 0.0306(17) Uani 1 1 d . A .
H1 H 0.5704 0.2010 0.4548 0.037 Uiso 1 1 calc R . .
C5 C 0.6913(2) 0.2047(8) 0.5900(6) 0.0359(18) Uani 1 1 d . . .
C9 C 0.3627(2) 0.3855(7) 0.6272(6) 0.0363(18) Uani 1 1 d . . .
H9 H 0.3688 0.3065 0.5870 0.044 Uiso 1 1 calc R . .
C6 C 0.7707(2) 0.1028(7) 0.6342(6) 0.0337(17) Uani 1 1 d . . .
C7 C 0.31263(19) 0.5506(7) 0.6587(6) 0.0316(18) Uani 1 1 d . . .
C4 C 0.64947(19) 0.2685(7) 0.5656(6) 0.042(2) Uani 1 1 d . A .
H4C H 0.6506 0.3551 0.6125 0.051 Uiso 1 1 calc R . .
H4D H 0.6404 0.2987 0.4859 0.051 Uiso 1 1 calc R . .
N4 N 0.47734(14) 0.1942(5) 0.5554(4) 0.0238(13) Uani 1 1 d . . .
N1 N 0.56161(15) 0.0625(5) 0.5713(4) 0.0256(13) Uani 1 1 d . . .
N3 N 0.45013(14) 0.3428(5) 0.6541(4) 0.0244(13) Uani 1 1 d . . .
N2 N 0.62019(15) 0.1656(5) 0.5879(5) 0.0297(14) Uani 1 1 d . . .
O1 O 0.53660(16) 0.2777(5) 0.2821(4) 0.0724(19) Uani 1 1 d D . .
O2 O 0.49939(12) 0.0944(5) 0.3461(3) 0.0400(13) Uani 1 1 d D . .
S S 0.5000 0.1896(3) 0.2500 0.0270(6) Uani 1 2 d SD . .
Co Co 0.5000 0.0000 0.5000 0.0220(3) 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
_geom_angle_publ_flag
C6 C1A C2A 122.6(9) . . ?
C6 C1A H1A 118.7 . . ?
C2A C1A H1A 118.7 . . ?
C5 C2A C1A 120.2(8) . . ?
C5 C2A H2A 119.9 . . ?
C1A C2A H2A 119.9 . . ?
C4A C3A C6 122.0(9) . . ?
C4A C3A H3A 119.0 . . ?
C6 C3A H3A 119.0 . . ?
C3A C4A C5 120.2(8) . . ?
C3A C4A H4A 119.9 . . ?
C5 C4A H4A 119.9 . . ?
C6 C1B C2B 116(3) . . ?
C6 C1B H1B 122.2 . . ?
C2B C1B H1B 122.2 . . ?
C5 C2B C1B 127(3) . . ?
C5 C2B H2B 116.6 . . ?
C1B C2B H2B 116.6 . . ?
C5 C3B C4B 122(3) . . ?
C5 C3B H3B 118.8 . . ?
C4B C3B H3B 118.8 . . ?
C3B C4B C6 117(3) . . ?
C3B C4B H4B 121.3 . . ?
C6 C4B H4B 121.3 . . ?
N4 C16 N3 110.8(5) . . ?
N4 C16 H16 124.6 . . ?
N3 C16 H16 124.6 . . ?
C2 C3 N1 109.0(6) . . ?
C2 C3 H3 125.5 . . ?
N1 C3 H3 125.5 . . ?
C12 C11 C10 120.2(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C15 C14 N3 106.0(6) . . ?
C15 C14 H14 127.0 . . ?
N3 C14 H14 127.0 . . ?
C3 C2 N2 106.7(6) . . ?
C3 C2 H2 126.6 . . ?
N2 C2 H2 126.6 . . ?
C14 C15 N4 110.2(6) . . ?
C14 C15 H15 124.9 . . ?
N4 C15 H15 124.9 . . ?
C9 C10 C11 117.1(6) . . ?
C9 C10 C13 124.2(6) . . ?
C11 C10 C13 118.7(6) . . ?
N3 C13 C10 114.0(5) . . ?
N3 C13 H13A 108.7 . . ?
C10 C13 H13A 108.7 . . ?
N3 C13 H13B 108.7 . . ?
C10 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C9 C8 C7 122.3(6) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C7 C12 C11 122.8(6) . . ?
C7 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
N1 C1 N2 111.3(6) . . ?
N1 C1 H1 124.4 . . ?
N2 C1 H1 124.4 . . ?
C2B C5 C2A 103.8(17) . . ?
C2B C5 C3B 117(2) . . ?
C2A C5 C3B 35.8(12) . . ?
C2B C5 C4A 36.4(15) . . ?
C2A C5 C4A 118.6(7) . . ?
C3B C5 C4A 107.7(14) . . ?
C2B C5 C4 122.6(17) . . ?
C2A C5 C4 123.8(7) . . ?
C3B C5 C4 120.8(14) . . ?
C4A C5 C4 117.6(7) . . ?
C8 C9 C10 121.7(6) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C1B C6 C1A 104.9(15) . . ?
C1B C6 C3A 40.4(14) . . ?
C1A C6 C3A 116.4(8) . . ?
C1B C6 C4B 121(2) . . ?
C1A C6 C4B 35.9(12) . . ?
C3A C6 C4B 105.8(14) . . ?
C1B C6 C7 118.3(16) . 3_545 ?
C1A C6 C7 122.6(7) . 3_545 ?
C3A C6 C7 121.0(7) . 3_545 ?
C4B C6 C7 121.0(14) . 3_545 ?
C12 C7 C8 115.9(6) . . ?
C12 C7 C6 120.7(6) . 3_455 ?
C8 C7 C6 123.4(6) . 3_455 ?
N2 C4 C5 113.3(5) . . ?
N2 C4 H4C 108.9 . . ?
C5 C4 H4C 108.9 . . ?
N2 C4 H4D 108.9 . . ?
C5 C4 H4D 108.9 . . ?
H4C C4 H4D 107.7 . . ?
C16 N4 C15 105.2(5) . . ?
C16 N4 Co 125.8(4) . . ?
C15 N4 Co 128.9(4) . . ?
C1 N1 C3 106.4(6) . . ?
C1 N1 Co 125.4(5) . . ?
C3 N1 Co 128.1(4) . . ?
C16 N3 C14 107.8(5) . . ?
C16 N3 C13 126.3(5) . . ?
C14 N3 C13 125.7(5) . . ?
C1 N2 C2 106.6(5) . . ?
C1 N2 C4 125.3(6) . . ?
C2 N2 C4 127.9(6) . . ?
S O2 Co 168.2(3) . . ?
O1 S O1 113.2(5) . 2_655 ?
O1 S O2 109.3(3) . 2_655 ?
O1 S O2 108.9(2) 2_655 2_655 ?
O1 S O2 108.9(2) . . ?
O1 S O2 109.3(3) 2_655 . ?
O2 S O2 107.1(4) 2_655 . ?
O2 Co O2 180.0(2) . 5_656 ?
O2 Co N4 91.83(18) . . ?
O2 Co N4 88.17(18) 5_656 . ?
O2 Co N4 88.17(18) . 5_656 ?
O2 Co N4 91.83(18) 5_656 5_656 ?
N4 Co N4 180.000(1) . 5_656 ?
O2 Co N1 89.64(18) . 5_656 ?
O2 Co N1 90.36(18) 5_656 5_656 ?
N4 Co N1 86.15(17) . 5_656 ?
N4 Co N1 93.85(17) 5_656 5_656 ?
O2 Co N1 90.36(18) . . ?
O2 Co N1 89.64(18) 5_656 . ?
N4 Co N1 93.85(17) . . ?
N4 Co N1 86.15(17) 5_656 . ?
N1 Co N1 180.00(13) 5_656 . ?
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
C1A C6 1.376(10) . ?
C1A C2A 1.383(11) . ?
C1A H1A 0.9300 . ?
C2A C5 1.374(11) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.365(11) . ?
C3A C6 1.405(11) . ?
C3A H3A 0.9300 . ?
C4A C5 1.401(11) . ?
C4A H4A 0.9300 . ?
C1B C6 1.37(3) . ?
C1B C2B 1.40(4) . ?
C1B H1B 0.9300 . ?
C2B C5 1.35(4) . ?
C2B H2B 0.9300 . ?
C3B C5 1.38(3) . ?
C3B C4B 1.40(4) . ?
C3B H3B 0.9300 . ?
C4B C6 1.47(3) . ?
C4B H4B 0.9300 . ?
C16 N4 1.323(7) . ?
C16 N3 1.347(7) . ?
C16 H16 0.9300 . ?
C3 C2 1.347(8) . ?
C3 N1 1.389(7) . ?
C3 H3 0.9300 . ?
C11 C12 1.387(8) . ?
C11 C10 1.394(8) . ?
C11 H11 0.9300 . ?
C14 C15 1.350(8) . ?
C14 N3 1.355(7) . ?
C14 H14 0.9300 . ?
C2 N2 1.388(7) . ?
C2 H2 0.9300 . ?
C15 N4 1.370(7) . ?
C15 H15 0.9300 . ?
C10 C9 1.374(8) . ?
C10 C13 1.503(8) . ?
C13 N3 1.458(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C8 C9 1.363(8) . ?
C8 C7 1.391(8) . ?
C8 H8 0.9300 . ?
C12 C7 1.365(8) . ?
C12 H12 0.9300 . ?
C1 N1 1.310(7) . ?
C1 N2 1.353(7) . ?
C1 H1 0.9300 . ?
C5 C4 1.512(8) . ?
C9 H9 0.9300 . ?
C6 C7 1.479(8) 3_545 ?
C7 C6 1.479(8) 3_455 ?
C4 N2 1.466(7) . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
N4 Co 2.126(5) . ?
N1 Co 2.144(5) . ?
O1 S 1.460(4) . ?
O2 S 1.462(4) . ?
O2 Co 2.058(4) . ?
S O1 1.460(4) 2_655 ?
S O2 1.462(4) 2_655 ?
Co O2 2.058(4) 5_656 ?
Co N4 2.126(5) 5_656 ?
Co N1 2.144(5) 5_656 ?
