#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:14:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179564 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/33/4503386.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_4503386
loop_
_publ_author_name
'Qi, Yan'
'Luo, Feng'
'Batten, Stuart R.'
'Che, Yun-Xia'
'Zheng, Ji-Min'
_publ_section_title
;
 Syntheses and Crystal Structures of a Series of Novel Helical
 Coordination Polymers Constructed from Flexible Bis(imidazole) Ligands
 and Metal Salts
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2806
_journal_paper_doi               10.1021/cg701061q
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C24 H22 Co N6 O8'
_chemical_formula_weight         581.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 112.97(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.301(3)
_cell_length_b                   6.6095(13)
_cell_length_c                   16.694(6)
_cell_measurement_reflns_used    9510
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.08
_cell_volume                     1249.7(6)
_computing_cell_refinement       'RAXIS-RAPID Auto'
_computing_data_collection       'RAXIS-RAPID Auto'
_computing_data_reduction        'RAXIS-RAPID Auto'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'rigaku r-axis rapid IP area detector'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11641
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.8852
_exptl_absorpt_correction_T_min  0.7786
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0345
_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)+(0.0488P)²+0.2870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                2329
_reflns_number_total             2854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701061q-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.

'_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 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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      P2/c
_cod_database_code               4503386
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.04286(17) 0.5721(3) 0.16124(13) 0.0303(4) Uani 1 1 d .
H1 H -0.0330 0.6186 0.1501 0.036 Uiso 1 1 calc R
C2 C 0.19859(18) 0.3869(3) 0.20186(14) 0.0344(5) Uani 1 1 d .
H2 H 0.2504 0.2795 0.2244 0.041 Uiso 1 1 calc R
C3 C 0.22366(17) 0.5580(3) 0.16841(14) 0.0342(5) Uani 1 1 d .
H3 H 0.2945 0.5903 0.1637 0.041 Uiso 1 1 calc R
C4 C 0.10848(18) 0.8797(3) 0.10619(13) 0.0293(4) Uani 1 1 d .
H4A H 0.1815 0.9224 0.1020 0.035 Uiso 1 1 calc R
H4B H 0.0920 0.9722 0.1452 0.035 Uiso 1 1 calc R
C5 C 0.00924(19) 0.8913(3) 0.01705(13) 0.0303(4) Uani 1 1 d .
H5A H -0.0631 0.8416 0.0204 0.036 Uiso 1 1 calc R
H5B H 0.0278 0.8055 -0.0231 0.036 Uiso 1 1 calc R
C6 C 0.19136(16) 0.1079(3) 0.38857(12) 0.0274(4) Uani 1 1 d .
C7 C 0.28650(16) -0.0152(3) 0.45594(12) 0.0264(4) Uani 1 1 d .
C8 C 0.30060(18) -0.2216(3) 0.44748(14) 0.0330(5) Uani 1 1 d .
H8 H 0.2498 -0.2897 0.3984 0.040 Uiso 1 1 calc R
C9 C 0.3897(2) -0.3259(3) 0.51155(17) 0.0403(5) Uani 1 1 d .
H9 H 0.3976 -0.4643 0.5054 0.048 Uiso 1 1 calc R
C10 C 0.46738(19) -0.2279(3) 0.58488(15) 0.0368(5) Uani 1 1 d .
H10 H 0.5276 -0.2980 0.6280 0.044 Uiso 1 1 calc R
C11 C 0.45236(17) -0.0223(3) 0.59172(13) 0.0294(4) Uani 1 1 d .
C12 C 0.36313(16) 0.0852(3) 0.52908(12) 0.0254(4) Uani 1 1 d .
H12 H 0.3546 0.2232 0.5359 0.030 Uiso 1 1 calc R
Co1 Co 0.0000 0.20982(5) 0.2500 0.02494(13) Uani 1 2 d S
N1 N 0.08472(14) 0.3955(2) 0.19751(10) 0.0268(4) Uani 1 1 d .
N2 N 0.12359(14) 0.6749(2) 0.14274(10) 0.0266(4) Uani 1 1 d .
N3 N 0.53367(15) 0.0918(3) 0.66688(11) 0.0360(4) Uani 1 1 d .
O1 O 0.11349(12) 0.0092(2) 0.32617(9) 0.0314(3) Uani 1 1 d .
O2 O 0.19042(13) 0.2929(2) 0.39625(10) 0.0365(4) Uani 1 1 d .
O3 O 0.52163(14) 0.2748(2) 0.66826(10) 0.0457(4) Uani 1 1 d .
O4 O 0.61140(15) -0.0028(3) 0.72435(11) 0.0538(5) Uani 1 1 d .
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
N1 C1 N2 111.29(17) . .
N1 C1 H1 124.4 . .
N2 C1 H1 124.4 . .
C3 C2 N1 109.63(17) . .
C3 C2 H2 125.2 . .
N1 C2 H2 125.2 . .
C2 C3 N2 106.20(18) . .
C2 C3 H3 126.9 . .
N2 C3 H3 126.9 . .
N2 C4 C5 112.22(16) . .
N2 C4 H4A 109.2 . .
C5 C4 H4A 109.2 . .
N2 C4 H4B 109.2 . .
C5 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
C4 C5 C5 111.0(2) . 3_575
C4 C5 H5A 109.4 . .
C5 C5 H5A 109.4 3_575 .
C4 C5 H5B 109.4 . .
C5 C5 H5B 109.4 3_575 .
H5A C5 H5B 108.0 . .
O2 C6 O1 123.70(17) . .
O2 C6 C7 119.69(17) . .
O1 C6 C7 116.60(17) . .
C12 C7 C8 119.39(17) . .
C12 C7 C6 117.53(17) . .
C8 C7 C6 123.08(17) . .
C9 C8 C7 120.30(19) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C8 C9 C10 121.1(2) . .
C8 C9 H9 119.4 . .
C10 C9 H9 119.4 . .
C11 C10 C9 117.66(19) . .
C11 C10 H10 121.2 . .
C9 C10 H10 121.2 . .
C12 C11 C10 122.38(19) . .
C12 C11 N3 117.21(18) . .
C10 C11 N3 120.40(18) . .
C11 C12 C7 119.15(18) . .
C11 C12 H12 120.4 . .
C7 C12 H12 120.4 . .
O1 Co1 O1 96.17(8) 2 .
O1 Co1 N1 109.34(6) 2 2
O1 Co1 N1 118.78(6) . 2
O1 Co1 N1 118.78(6) 2 .
O1 Co1 N1 109.34(6) . .
N1 Co1 N1 105.08(10) 2 .
C1 N1 C2 105.50(17) . .
C1 N1 Co1 124.09(14) . .
C2 N1 Co1 129.77(13) . .
C1 N2 C3 107.38(16) . .
C1 N2 C4 125.52(16) . .
C3 N2 C4 127.02(17) . .
O3 N3 O4 123.57(19) . .
O3 N3 C11 118.50(16) . .
O4 N3 C11 117.92(19) . .
C6 O1 Co1 107.23(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.323(2) .
C1 N2 1.335(3) .
C1 H1 0.9300 .
C2 C3 1.349(3) .
C2 N1 1.375(3) .
C2 H2 0.9300 .
C3 N2 1.373(3) .
C3 H3 0.9300 .
C4 N2 1.467(2) .
C4 C5 1.514(3) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C5 1.530(4) 3_575
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O2 1.230(2) .
C6 O1 1.284(2) .
C6 C7 1.506(3) .
C7 C12 1.386(3) .
C7 C8 1.389(3) .
C8 C9 1.380(3) .
C8 H8 0.9300 .
C9 C10 1.385(3) .
C9 H9 0.9300 .
C10 C11 1.382(3) .
C10 H10 0.9300 .
C11 C12 1.381(3) .
C11 N3 1.471(3) .
C12 H12 0.9300 .
Co1 O1 1.9844(14) 2
Co1 O1 1.9844(14) .
Co1 N1 2.0183(17) 2
Co1 N1 2.0183(17) .
N3 O3 1.220(2) .
N3 O4 1.229(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
N1 C2 C3 N2 -0.1(3) . .
N2 C4 C5 C5 176.6(2) . 3_575
O2 C6 C7 C12 6.2(3) . .
O1 C6 C7 C12 -172.56(17) . .
O2 C6 C7 C8 -173.4(2) . .
O1 C6 C7 C8 7.9(3) . .
C12 C7 C8 C9 0.4(3) . .
C6 C7 C8 C9 180.0(2) . .
C7 C8 C9 C10 -0.7(4) . .
C8 C9 C10 C11 0.2(4) . .
C9 C10 C11 C12 0.6(3) . .
C9 C10 C11 N3 -178.5(2) . .
C10 C11 C12 C7 -0.9(3) . .
N3 C11 C12 C7 178.20(17) . .
C8 C7 C12 C11 0.4(3) . .
C6 C7 C12 C11 -179.20(18) . .
N2 C1 N1 C2 -0.1(2) . .
N2 C1 N1 Co1 171.49(13) . .
C3 C2 N1 C1 0.1(2) . .
C3 C2 N1 Co1 -170.85(15) . .
O1 Co1 N1 C1 88.05(17) 2 .
O1 Co1 N1 C1 -163.13(15) . .
N1 Co1 N1 C1 -34.59(14) 2 .
O1 Co1 N1 C2 -102.47(18) 2 .
O1 Co1 N1 C2 6.35(19) . .
N1 Co1 N1 C2 134.89(19) 2 .
N1 C1 N2 C3 0.1(2) . .
N1 C1 N2 C4 -176.83(17) . .
C2 C3 N2 C1 0.0(2) . .
C2 C3 N2 C4 176.85(18) . .
C5 C4 N2 C1 -62.0(3) . .
C5 C4 N2 C3 121.7(2) . .
C12 C11 N3 O3 -3.2(3) . .
C10 C11 N3 O3 176.0(2) . .
C12 C11 N3 O4 177.9(2) . .
C10 C11 N3 O4 -2.9(3) . .
O2 C6 O1 Co1 0.3(2) . .
C7 C6 O1 Co1 179.07(14) . .
O1 Co1 O1 C6 -173.11(15) 2 .
N1 Co1 O1 C6 -57.04(14) 2 .
N1 Co1 O1 C6 63.45(14) . .
