#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/17/4501746.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_4501746
loop_
_publ_author_name
'Li, Xiaoju'
'Weng, Xiulan'
'Tang, Ruijie'
'Lin, Yuanmiao'
'Ke, Zhilong'
'Zhou, Wenbiao'
'Cao, Rong'
_publ_section_title
;
 Conformational Isomerism of 1,2-Bis(imidazol-1′-yl)ethane Affected
 by the Orientation of Functional Carboxylate Groups in Cadmium and Cobalt
 Helical Coordination Polymers
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3228
_journal_paper_doi               10.1021/cg100350b
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C9 H9 Co0.5 N2 O2'
_chemical_formula_weight         206.65
_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                 109.283(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1653(8)
_cell_length_b                   7.7354(5)
_cell_length_c                   15.2305(11)
_cell_measurement_temperature    173(2)
_cell_volume                     908.02(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6706
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.8065
_exptl_absorpt_correction_T_min  0.7077
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0371
_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)+(0.0456P)²+0.6509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                1929
_reflns_number_total             2080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100350b_si_003.cif
_cod_data_source_block           d:\wrh\lxj\lxj610\a
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum        'C9 H9 Co0.50 N2 O2'
_cod_database_code               4501746
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
Co Co 0.0000 0.58657(5) 0.2500 0.02890(14) Uani 1 2 d S
O1 O 0.2129(2) 0.7138(2) 0.31444(11) 0.0406(4) Uani 1 1 d .
O2 O 0.1794(3) 0.8835(3) 0.19462(12) 0.0625(6) Uani 1 1 d .
N1 N 0.0328(2) 0.4263(2) 0.36029(12) 0.0335(4) Uani 1 1 d .
N2 N 0.0073(3) 0.2247(2) 0.45667(12) 0.0379(4) Uani 1 1 d .
C1 C 0.2590(3) 0.8375(3) 0.27350(14) 0.0328(4) Uani 1 1 d .
C3 C 0.4714(3) 1.0866(3) 0.28876(17) 0.0377(5) Uani 1 1 d .
C2 C 0.4306(3) 0.9222(3) 0.32977(17) 0.0441(6) Uani 1 1 d .
H2A H 0.4280 0.9472 0.3930 0.053 Uiso 1 1 calc R
H2B H 0.5257 0.8387 0.3361 0.053 Uiso 1 1 calc R
C8 C -0.0627(3) 0.0762(3) 0.49290(17) 0.0389(5) Uani 1 1 d .
H8A H -0.1774 0.0437 0.4484 0.047 Uiso 1 1 calc R
H8B H -0.0780 0.1072 0.5528 0.047 Uiso 1 1 calc R
C9 C -0.0557(3) 0.2890(3) 0.37005(15) 0.0400(5) Uani 1 1 d .
H9A H -0.1515 0.2418 0.3220 0.048 Uiso 1 1 calc R
C6 C 0.1577(3) 0.4497(3) 0.44613(15) 0.0363(5) Uani 1 1 d .
H6A H 0.2407 0.5406 0.4613 0.044 Uiso 1 1 calc R
C4 C 0.4474(3) 1.2437(4) 0.3272(3) 0.0621(8) Uani 1 1 d .
H4A H 0.4119 1.2446 0.3807 0.075 Uiso 1 1 calc R
C5 C 0.4746(4) 1.3986(4) 0.2887(4) 0.0925(17) Uani 1 1 d .
H5A H 0.4582 1.5050 0.3158 0.111 Uiso 1 1 calc R
C7 C 0.1451(3) 0.3256(3) 0.50505(16) 0.0398(5) Uani 1 1 d .
H7A H 0.2174 0.3107 0.5678 0.048 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'
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 Co O1 119.58(10) . 2
O1 Co N1 125.04(7) . 2
O1 Co N1 92.26(7) 2 2
O1 Co N1 92.26(7) . .
O1 Co N1 125.04(7) 2 .
N1 Co N1 104.85(10) 2 .
C1 O1 Co 119.54(14) . .
C9 N1 C6 105.07(18) . .
C9 N1 Co 130.98(15) . .
C6 N1 Co 123.89(15) . .
C9 N2 C7 107.35(19) . .
C9 N2 C8 126.0(2) . .
C7 N2 C8 126.63(18) . .
O2 C1 O1 124.0(2) . .
O2 C1 C2 121.4(2) . .
O1 C1 C2 114.52(18) . .
C4 C3 C3 119.09(19) . 2_655
C4 C3 C2 118.9(3) . .
C3 C3 C2 122.01(14) 2_655 .
C3 C2 C1 114.72(19) . .
C3 C2 H2A 108.6 . .
C1 C2 H2A 108.6 . .
C3 C2 H2B 108.6 . .
C1 C2 H2B 108.6 . .
H2A C2 H2B 107.6 . .
N2 C8 C8 109.3(2) . 3_556
N2 C8 H8A 109.8 . .
C8 C8 H8A 109.8 3_556 .
N2 C8 H8B 109.8 . .
C8 C8 H8B 109.8 3_556 .
H8A C8 H8B 108.3 . .
N1 C9 N2 111.2(2) . .
N1 C9 H9A 124.4 . .
N2 C9 H9A 124.4 . .
C7 C6 N1 110.1(2) . .
C7 C6 H6A 124.9 . .
N1 C6 H6A 124.9 . .
C5 C4 C3 120.9(3) . .
C5 C4 H4A 119.6 . .
C3 C4 H4A 119.6 . .
C5 C5 C4 120.0(2) 2_655 .
C5 C5 H5A 120.0 2_655 .
C4 C5 H5A 120.0 . .
C6 C7 N2 106.22(19) . .
C6 C7 H7A 126.9 . .
N2 C7 H7A 126.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co O1 1.9561(16) .
Co O1 1.9561(16) 2
Co N1 2.0331(17) 2
Co N1 2.0331(17) .
O1 C1 1.265(3) .
O2 C1 1.215(3) .
N1 C9 1.320(3) .
N1 C6 1.379(3) .
N2 C9 1.343(3) .
N2 C7 1.367(3) .
N2 C8 1.470(3) .
C1 C2 1.528(3) .
C3 C4 1.390(3) .
C3 C3 1.405(5) 2_655
C3 C2 1.502(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C8 C8 1.529(5) 3_556
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9500 .
C6 C7 1.341(3) .
C6 H6A 0.9500 .
C4 C5 1.384(5) .
C4 H4A 0.9500 .
C5 C5 1.372(10) 2_655
C5 H5A 0.9500 .
C7 H7A 0.9500 .
