#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:15:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179565 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/34/4503442.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_4503442
loop_
_publ_author_name
'Qi, Yan'
'Che, Yunxia'
'Luo, Feng'
'Batten, Stuart R.'
'Liu, Yang'
'Zheng, Jimin'
_publ_section_title
;
 A Variety of 1D to 3D Metal−Organic Coordination Architectures
 Assembled with
 1,1′-(2,2′-Oxybis(ethane-2,1-diyl))bis(1H-imidazole)
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1654
_journal_paper_doi               10.1021/cg7011217
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C18 H18 Co N4 O5'
_chemical_formula_weight         429.29
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0214(14)
_cell_length_b                   19.292(4)
_cell_length_c                   13.871(3)
_cell_measurement_reflns_used    7713
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.10
_cell_volume                     1871.8(7)
_computing_cell_refinement       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_data_collection       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_data_reduction        'CrystalStructure(Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'rigaku r-axis rapid IP area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9160
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.8545
_exptl_absorpt_correction_T_min  0.7335
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0281
_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)+(0.0339P)²+1.0797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                1931
_reflns_number_total             2148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg7011217-file007.cif
_cod_data_source_block           shelxl
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4503442
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
C1 C 0.2744(2) 0.42867(7) 0.13308(11) 0.0320(3) Uani 1 1 d .
C2 C 0.13162(19) 0.46583(7) 0.06434(10) 0.0281(3) Uani 1 1 d .
C3 C -0.0608(2) 0.46723(7) 0.08128(11) 0.0311(3) Uani 1 1 d .
H3 H -0.1016 0.4454 0.1356 0.037 Uiso 1 1 calc R
C4 C 0.1916(2) 0.49881(7) -0.01701(11) 0.0309(3) Uani 1 1 d .
H4 H 0.3202 0.4981 -0.0284 0.037 Uiso 1 1 calc R
C5 C 0.2500(3) 0.26548(8) 0.35619(12) 0.0400(4) Uani 1 1 d .
H5 H 0.1382 0.2893 0.3362 0.048 Uiso 1 1 calc R
C6 C 0.5425(3) 0.23776(13) 0.38278(19) 0.0710(7) Uani 1 1 d .
H6 H 0.6752 0.2393 0.3849 0.085 Uiso 1 1 calc R
C7 C 0.4410(3) 0.18566(12) 0.41709(19) 0.0684(6) Uani 1 1 d .
H7 H 0.4892 0.1452 0.4463 0.082 Uiso 1 1 calc R
C8 C 0.0899(3) 0.16031(11) 0.41644(16) 0.0598(5) Uani 1 1 d .
H8A H -0.0201 0.1895 0.4244 0.072 Uiso 1 1 calc R
H8B H 0.1168 0.1337 0.4754 0.072 Uiso 1 1 calc R
C9 C 0.0449(4) 0.11195(11) 0.33313(18) 0.0696(7) Uani 1 1 d .
H9A H 0.1541 0.0826 0.3242 0.083 Uiso 1 1 calc R
H9B H -0.0627 0.0826 0.3452 0.083 Uiso 1 1 calc R
Co1 Co 0.5000 0.364722(14) 0.2500 0.03176(11) Uani 1 2 d S
N1 N 0.2541(2) 0.20373(7) 0.40070(11) 0.0456(3) Uani 1 1 d .
N2 N 0.4219(2) 0.28833(7) 0.34418(11) 0.0448(3) Uani 1 1 d .
O1 O 0.21658(17) 0.38470(7) 0.19067(10) 0.0508(3) Uani 1 1 d .
O2 O 0.44854(15) 0.44178(6) 0.13294(10) 0.0466(3) Uani 1 1 d .
O3 O 0.0000 0.15277(9) 0.2500 0.0549(5) 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'
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
O2 C1 O1 120.55(14) . .
O2 C1 C2 120.08(14) . .
O1 C1 C2 119.36(13) . .
O2 C1 Co1 62.25(8) . .
O1 C1 Co1 58.30(8) . .
C2 C1 Co1 177.66(12) . .
C3 C2 C4 119.63(13) . .
C3 C2 C1 120.38(14) . .
C4 C2 C1 119.99(13) . .
C4 C3 C2 119.93(14) 5_565 .
C4 C3 H3 120.0 5_565 .
C2 C3 H3 120.0 . .
C3 C4 C2 120.44(13) 5_565 .
C3 C4 H4 119.8 5_565 .
C2 C4 H4 119.8 . .
N2 C5 N1 111.98(15) . .
N2 C5 H5 124.0 . .
N1 C5 H5 124.0 . .
C7 C6 N2 110.02(18) . .
C7 C6 H6 125.0 . .
N2 C6 H6 125.0 . .
C6 C7 N1 106.46(17) . .
C6 C7 H7 126.8 . .
N1 C7 H7 126.8 . .
N1 C8 C9 111.07(18) . .
N1 C8 H8A 109.4 . .
C9 C8 H8A 109.4 . .
N1 C8 H8B 109.4 . .
C9 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
O3 C9 C8 107.49(16) . .
O3 C9 H9A 110.2 . .
C8 C9 H9A 110.2 . .
O3 C9 H9B 110.2 . .
C8 C9 H9B 110.2 . .
H9A C9 H9B 108.5 . .
N2 Co1 N2 89.46(9) 2_655 .
N2 Co1 O1 94.75(5) 2_655 2_655
N2 Co1 O1 100.09(6) . 2_655
N2 Co1 O1 100.09(6) 2_655 .
N2 Co1 O1 94.75(5) . .
O1 Co1 O1 159.06(8) 2_655 .
N2 Co1 O2 154.96(5) 2_655 2_655
N2 Co1 O2 92.90(6) . 2_655
O1 Co1 O2 60.29(5) 2_655 2_655
O1 Co1 O2 104.54(6) . 2_655
N2 Co1 O2 92.90(6) 2_655 .
N2 Co1 O2 154.96(5) . .
O1 Co1 O2 104.54(6) 2_655 .
O1 Co1 O2 60.29(5) . .
O2 Co1 O2 95.36(7) 2_655 .
N2 Co1 C1 124.98(5) 2_655 2_655
N2 Co1 C1 97.45(5) . 2_655
O1 Co1 C1 30.26(5) 2_655 2_655
O1 Co1 C1 133.15(6) . 2_655
O2 Co1 C1 30.03(5) 2_655 2_655
O2 Co1 C1 101.50(5) . 2_655
N2 Co1 C1 97.45(5) 2_655 .
N2 Co1 C1 124.98(5) . .
O1 Co1 C1 133.15(6) 2_655 .
O1 Co1 C1 30.26(5) . .
O2 Co1 C1 101.50(5) 2_655 .
O2 Co1 C1 30.03(5) . .
C1 Co1 C1 120.68(7) 2_655 .
C5 N1 C7 106.70(16) . .
C5 N1 C8 126.44(16) . .
C7 N1 C8 126.38(16) . .
C5 N2 C6 104.84(15) . .
C5 N2 Co1 128.06(11) . .
C6 N2 Co1 124.31(14) . .
C1 O1 Co1 91.45(9) . .
C1 O2 Co1 87.72(9) . .
C9 O3 C9 112.0(2) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.2487(19) .
C1 O1 1.256(2) .
C1 C2 1.5041(19) .
C1 Co1 2.4929(15) .
C2 C3 1.391(2) .
C2 C4 1.392(2) .
C3 C4 1.388(2) 5_565
C3 H3 0.9300 .
C4 C3 1.388(2) 5_565
C4 H4 0.9300 .
C5 N2 1.309(2) .
C5 N1 1.341(2) .
C5 H5 0.9300 .
C6 C7 1.343(3) .
C6 N2 1.370(2) .
C6 H6 0.9300 .
C7 N1 1.358(3) .
C7 H7 0.9300 .
C8 N1 1.457(3) .
C8 C9 1.497(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O3 1.409(2) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
Co1 N2 2.0746(15) 2_655
Co1 N2 2.0746(15) .
Co1 O1 2.1217(13) 2_655
Co1 O1 2.1217(13) .
Co1 O2 2.2080(12) 2_655
Co1 O2 2.2080(12) .
Co1 C1 2.4929(15) 2_655
O3 C9 1.409(2) 2
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 C1 C2 C3 -161.51(14) . .
O1 C1 C2 C3 18.2(2) . .
Co1 C1 C2 C3 14(3) . .
O2 C1 C2 C4 18.8(2) . .
O1 C1 C2 C4 -161.53(15) . .
Co1 C1 C2 C4 -166(3) . .
C4 C2 C3 C4 0.2(2) . 5_565
C1 C2 C3 C4 -179.49(13) . 5_565
C3 C2 C4 C3 -0.2(2) . 5_565
C1 C2 C4 C3 179.49(13) . 5_565
N2 C6 C7 N1 -0.5(3) . .
N1 C8 C9 O3 -61.2(2) . .
O2 C1 Co1 N2 -82.85(10) . 2_655
O1 C1 Co1 N2 97.27(11) . 2_655
C2 C1 Co1 N2 101(3) . 2_655
O2 C1 Co1 N2 -177.45(10) . .
O1 C1 Co1 N2 2.68(13) . .
C2 C1 Co1 N2 7(3) . .
O2 C1 Co1 O1 20.87(12) . 2_655
O1 C1 Co1 O1 -159.01(9) . 2_655
C2 C1 Co1 O1 -155(3) . 2_655
O2 C1 Co1 O1 179.88(16) . .
C2 C1 Co1 O1 4(3) . .
O2 C1 Co1 O2 80.70(12) . 2_655
O1 C1 Co1 O2 -99.18(11) . 2_655
C2 C1 Co1 O2 -95(3) . 2_655
O1 C1 Co1 O2 -179.88(16) . .
C2 C1 Co1 O2 -176(100) . .
O2 C1 Co1 C1 55.73(9) . 2_655
O1 C1 Co1 C1 -124.14(11) . 2_655
C2 C1 Co1 C1 -120(3) . 2_655
N2 C5 N1 C7 -0.8(2) . .
N2 C5 N1 C8 -173.20(18) . .
C6 C7 N1 C5 0.7(3) . .
C6 C7 N1 C8 173.2(2) . .
C9 C8 N1 C5 89.2(2) . .
C9 C8 N1 C7 -81.8(3) . .
N1 C5 N2 C6 0.4(2) . .
N1 C5 N2 Co1 161.88(12) . .
C7 C6 N2 C5 0.0(3) . .
C7 C6 N2 Co1 -162.30(18) . .
N2 Co1 N2 C5 -100.53(17) 2_655 .
O1 Co1 N2 C5 164.73(15) 2_655 .
O1 Co1 N2 C5 -0.45(17) . .
O2 Co1 N2 C5 104.41(16) 2_655 .
O2 Co1 N2 C5 -4.8(3) . .
C1 Co1 N2 C5 134.22(16) 2_655 .
C1 Co1 N2 C5 -1.80(19) . .
N2 Co1 N2 C6 57.59(18) 2_655 .
O1 Co1 N2 C6 -37.15(19) 2_655 .
O1 Co1 N2 C6 157.67(18) . .
O2 Co1 N2 C6 -97.47(19) 2_655 .
O2 Co1 N2 C6 153.30(18) . .
C1 Co1 N2 C6 -67.65(19) 2_655 .
C1 Co1 N2 C6 156.32(17) . .
O2 C1 O1 Co1 -0.13(16) . .
C2 C1 O1 Co1 -179.81(12) . .
N2 Co1 O1 C1 -87.50(11) 2_655 .
N2 Co1 O1 C1 -177.80(10) . .
O1 Co1 O1 C1 47.00(10) 2_655 .
O2 Co1 O1 C1 87.96(11) 2_655 .
O2 Co1 O1 C1 0.07(9) . .
C1 Co1 O1 C1 77.34(14) 2_655 .
O1 C1 O2 Co1 0.12(16) . .
C2 C1 O2 Co1 179.80(12) . .
N2 Co1 O2 C1 99.90(10) 2_655 .
N2 Co1 O2 C1 4.95(19) . .
O1 Co1 O2 C1 -164.43(9) 2_655 .
O1 Co1 O2 C1 -0.07(9) . .
O2 Co1 O2 C1 -103.76(10) 2_655 .
C1 Co1 O2 C1 -133.50(9) 2_655 .
C8 C9 O3 C9 180.0(2) . 2
