#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/56/4505691.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_4505691
loop_
_publ_author_name
'Son, Seung Uk'
'Park, Kang Hyun'
'Kim, Bo Yun'
'Chung, Young Keun'
_publ_section_title
;
 Construction of Cylindrical Nanotubular Materials by Self-Assembly of
 Co(NCS)2with Bent-Building Blocks Having Diimidazole Rings
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              507
_journal_paper_doi               10.1021/cg034010y
_journal_volume                  3
_journal_year                    2003
_chemical_formula_sum            'C12 H9 Co0.5 N6 S'
_chemical_formula_weight         298.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.967(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1230(10)
_cell_length_b                   9.2170(10)
_cell_length_c                   12.8680(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1312.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5406
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.853
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             610
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0368
_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)+(0.0894P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                2145
_reflns_number_total             2991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg034010ysi20030127_035759.cif
_cod_data_source_block           13n
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C12 H9 Co0.50 N6 S'
_cod_database_code               4505691
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Co Co 0.0000 0.0000 0.5000 0.03188(18) Uani 1 2 d S
S S 0.04999(9) -0.02860(11) 0.87314(6) 0.0663(3) Uani 1 1 d .
N1 N -0.48552(18) 0.0186(2) 0.27413(17) 0.0336(5) Uani 1 1 d .
N2 N -0.37722(17) 0.1064(2) 0.42451(15) 0.0355(5) Uani 1 1 d .
N3 N -0.18756(17) 0.0610(2) 0.48274(15) 0.0365(5) Uani 1 1 d .
N4 N 0.08263(16) 0.4177(2) 0.37743(15) 0.0336(5) Uani 1 1 d .
N5 N 0.04255(18) 0.2258(2) 0.47014(15) 0.0368(5) Uani 1 1 d .
N6 N 0.0150(2) 0.0446(3) 0.66213(17) 0.0437(6) Uani 1 1 d .
C1 C -0.4882(2) 0.0989(3) 0.35939(19) 0.0338(5) Uani 1 1 d .
C2 C -0.5883(2) 0.0070(2) 0.2122(2) 0.0324(5) Uani 1 1 d .
C3 C -0.6965(2) 0.0693(3) 0.2323(2) 0.0400(6) Uani 1 1 d .
H3 H -0.7672 0.0547 0.1881 0.048 Uiso 1 1 calc R
C4 C -0.6950(2) 0.1539(3) 0.3206(2) 0.0454(7) Uani 1 1 d .
H4 H -0.7655 0.1995 0.3362 0.054 Uiso 1 1 calc R
C5 C -0.5899(2) 0.1714(3) 0.3861(2) 0.0422(6) Uani 1 1 d .
H5 H -0.5872 0.2293 0.4455 0.051 Uiso 1 1 calc R
C6 C -0.3529(2) 0.1821(3) 0.5171(2) 0.0446(7) Uani 1 1 d .
H6 H -0.4058 0.2413 0.5491 0.053 Uiso 1 1 calc R
C7 C -0.2373(2) 0.1526(3) 0.5511(2) 0.0425(6) Uani 1 1 d .
H7 H -0.1965 0.1890 0.6123 0.051 Uiso 1 1 calc R
C8 C -0.2739(2) 0.0353(3) 0.4077(2) 0.0377(6) Uani 1 1 d .
H8 H -0.2656 -0.0238 0.3503 0.045 Uiso 1 1 calc R
C9 C 0.1530(2) 0.4283(3) 0.4724(2) 0.0426(6) Uani 1 1 d .
H9 H 0.2075 0.5017 0.4935 0.051 Uiso 1 1 calc R
C10 C 0.1267(2) 0.3113(3) 0.5280(2) 0.0428(6) Uani 1 1 d .
H10 H 0.1602 0.2908 0.5956 0.051 Uiso 1 1 calc R
C11 C 0.0175(2) 0.2944(3) 0.38086(19) 0.0360(6) Uani 1 1 d .
H11 H -0.0381 0.2620 0.3268 0.043 Uiso 1 1 calc R
C12 C 0.0300(2) 0.0150(3) 0.7501(2) 0.0361(6) 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'
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
N6 Co N6 180.0 3_556 .
N6 Co N3 91.55(8) 3_556 3_556
N6 Co N3 88.45(8) . 3_556
N6 Co N3 88.45(8) 3_556 .
N6 Co N3 91.55(8) . .
N3 Co N3 180.0 3_556 .
N6 Co N5 90.44(9) 3_556 .
N6 Co N5 89.56(9) . .
N3 Co N5 92.39(8) 3_556 .
N3 Co N5 87.61(8) . .
N6 Co N5 89.56(9) 3_556 3_556
N6 Co N5 90.44(9) . 3_556
N3 Co N5 87.61(8) 3_556 3_556
N3 Co N5 92.39(8) . 3_556
N5 Co N5 180.0 . 3_556
C1 N1 C2 116.7(2) . .
C8 N2 C6 106.7(2) . .
C8 N2 C1 125.4(2) . .
C6 N2 C1 127.8(2) . .
C8 N3 C7 105.6(2) . .
C8 N3 Co 131.13(18) . .
C7 N3 Co 123.02(15) . .
C11 N4 C9 106.6(2) . .
C11 N4 C2 125.57(19) . 2_455
C9 N4 C2 127.3(2) . 2_455
C11 N5 C10 105.5(2) . .
C11 N5 Co 125.68(16) . .
C10 N5 Co 126.73(16) . .
C12 N6 Co 154.9(2) . .
N1 C1 C5 124.2(2) . .
N1 C1 N2 115.0(2) . .
C5 C1 N2 120.8(2) . .
N1 C2 C3 124.6(2) . .
N1 C2 N4 115.1(2) . 2_445
C3 C2 N4 120.3(2) . 2_445
C4 C3 C2 116.9(2) . .
C3 C4 C5 120.5(2) . .
C4 C5 C1 117.0(2) . .
C7 C6 N2 105.9(2) . .
C6 C7 N3 110.6(2) . .
N3 C8 N2 111.2(2) . .
C10 C9 N4 106.2(2) . .
C9 C10 N5 110.1(2) . .
N5 C11 N4 111.5(2) . .
N6 C12 S 179.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co N6 2.116(2) 3_556
Co N6 2.116(2) .
Co N3 2.150(2) 3_556
Co N3 2.150(2) .
Co N5 2.177(2) .
Co N5 2.177(2) 3_556
S C12 1.626(3) .
N1 C1 1.326(3) .
N1 C2 1.328(3) .
N2 C8 1.359(3) .
N2 C6 1.383(3) .
N2 C1 1.420(3) .
N3 C8 1.311(3) .
N3 C7 1.376(3) .
N4 C11 1.351(3) .
N4 C9 1.385(3) .
N4 C2 1.424(3) 2_455
N5 C11 1.316(3) .
N5 C10 1.381(3) .
N6 C12 1.159(3) .
C1 C5 1.388(3) .
C2 C3 1.382(3) .
C2 N4 1.424(3) 2_445
C3 C4 1.377(4) .
C4 C5 1.378(3) .
C6 C7 1.342(3) .
C9 C10 1.343(4) .
