#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/70/2217049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2217049
loop_
_publ_author_name
'Shou-Xing Wang'
_publ_section_title
cis-Bis[2-(cyclopropyliminomethyl)-6-methoxyphenolato]bis(thiocyanato)cobalt(II)
_journal_coeditor_code           GD2028
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m78
_journal_page_last               m78
_journal_paper_doi               10.1107/S1600536807062186
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (N C S)2 (C11 H13 N O2)2]'
_chemical_formula_moiety         'C24 H26 Co N4 O4 S2'
_chemical_formula_sum            'C24 H26 Co N4 O4 S2'
_chemical_formula_weight         557.54
_chemical_name_systematic
cis-Bis[2-(cyclopropyliminomethyl)-6-methoxyphenolato]bis(thiocyanato)cobalt(II)
_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                 103.196(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.851(3)
_cell_length_b                   7.6424(11)
_cell_length_c                   16.073(2)
_cell_measurement_reflns_used    1290
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.5
_cell_volume                     2613.2(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
'Bruker SMART APEX area-detector diffractometer'
_diffrn_measurement_method       'ω scans'
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10900
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.8685
_exptl_absorpt_correction_T_min  0.8279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2962
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0533
_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)+(0.0516P)²+0.3065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                1960
_reflns_number_total             2962
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gd2028.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217049
_cod_database_fobs_code          2217049
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Co Co1 0.5000 0.87110(8) 0.2500 0.0439(2) Uani d S 1
N N1 0.41206(13) 0.8517(4) -0.02768(16) 0.0525(7) Uani d D 1
N N2 0.42546(13) 1.0362(4) 0.23494(17) 0.0583(7) Uani d . 1
O O1 0.47825(9) 0.7998(3) 0.12725(12) 0.0507(5) Uani d . 1
O O2 0.57533(10) 0.6595(3) 0.22880(14) 0.0590(6) Uani d . 1
S S1 0.30172(5) 1.14011(15) 0.17478(7) 0.0854(4) Uani d . 1
C C1 0.51623(15) 0.7354(4) 0.00295(19) 0.0491(8) Uani d . 1
C C2 0.52171(13) 0.7346(4) 0.09220(18) 0.0437(7) Uani d . 1
C C3 0.57669(14) 0.6617(4) 0.1437(2) 0.0485(8) Uani d . 1
C C4 0.62403(15) 0.6003(4) 0.1085(2) 0.0621(9) Uani d . 1
H H4 0.6601 0.5533 0.1435 0.075 Uiso calc R 1
C C5 0.61837(18) 0.6079(5) 0.0207(3) 0.0704(11) Uani d . 1
H H5 0.6511 0.5680 -0.0025 0.085 Uiso calc R 1
C C6 0.56587(17) 0.6727(4) -0.0313(2) 0.0626(9) Uani d . 1
H H6 0.5625 0.6760 -0.0900 0.075 Uiso calc R 1
C C7 0.46021(15) 0.7952(4) -0.0526(2) 0.0529(8) Uani d . 1
H H7 0.4582 0.7934 -0.1110 0.063 Uiso calc R 1
C C8 0.35288(18) 0.8950(6) -0.0835(2) 0.0759(11) Uani d . 1
H H8 0.3544 0.9178 -0.1429 0.091 Uiso calc R 1
C C9 0.29577(17) 0.8083(6) -0.0720(3) 0.0946(14) Uani d . 1
H H9A 0.2646 0.7756 -0.1228 0.114 Uiso calc R 1
H H9B 0.2995 0.7282 -0.0242 0.114 Uiso calc R 1
C C10 0.30497(19) 0.9911(6) -0.0532(3) 0.0912(13) Uani d . 1
H H10A 0.3144 1.0262 0.0064 0.109 Uiso calc R 1
H H10B 0.2795 1.0735 -0.0922 0.109 Uiso calc R 1
C C11 0.63187(18) 0.6133(5) 0.2889(3) 0.0874(13) Uani d . 1
H H11A 0.6403 0.4911 0.2835 0.131 Uiso calc R 1
H H11B 0.6271 0.6368 0.3458 0.131 Uiso calc R 1
H H11C 0.6662 0.6810 0.2779 0.131 Uiso calc R 1
C C12 0.37396(16) 1.0796(4) 0.2087(2) 0.0510(8) Uani d . 1
H H1 0.4126(16) 0.857(4) 0.0285(8) 0.080 Uiso d D 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Co1 O1 2_655 . 148.34(13) yes
O1 Co1 N2 2_655 2_655 92.76(9) ?
O1 Co1 N2 . 2_655 106.91(9) ?
O1 Co1 N2 2_655 . 106.91(9) yes
O1 Co1 N2 . . 92.76(9) yes
N2 Co1 N2 2_655 . 103.17(16) yes
O1 Co1 O2 2_655 . 86.55(8) yes
O1 Co1 O2 . . 71.97(8) yes
N2 Co1 O2 2_655 . 82.96(10) yes
N2 Co1 O2 . . 164.69(9) yes
O1 Co1 O2 2_655 2_655 71.97(8) ?
O1 Co1 O2 . 2_655 86.55(8) ?
N2 Co1 O2 2_655 2_655 164.69(9) ?
N2 Co1 O2 . 2_655 82.96(10) ?
O2 Co1 O2 . 2_655 94.69(11) ?
C7 N1 C8 . . 124.7(3) ?
C7 N1 H1 . . 120(2) ?
C8 N1 H1 . . 115(2) ?
C12 N2 Co1 . . 155.4(3) ?
C2 O1 Co1 . . 119.80(17) ?
C3 O2 C11 . . 117.7(3) ?
C3 O2 Co1 . . 107.81(17) ?
C11 O2 Co1 . . 126.1(2) ?
C6 C1 C2 . . 120.1(3) ?
C6 C1 C7 . . 119.7(3) ?
C2 C1 C7 . . 120.2(3) ?
O1 C2 C3 . . 120.2(3) ?
O1 C2 C1 . . 122.3(3) ?
C3 C2 C1 . . 117.5(3) ?
C4 C3 O2 . . 126.6(3) ?
C4 C3 C2 . . 121.0(3) ?
O2 C3 C2 . . 112.3(3) ?
C3 C4 C5 . . 120.3(3) ?
C3 C4 H4 . . 119.8 ?
C5 C4 H4 . . 119.8 ?
C6 C5 C4 . . 120.7(3) ?
C6 C5 H5 . . 119.6 ?
C4 C5 H5 . . 119.6 ?
C5 C6 C1 . . 120.3(3) ?
C5 C6 H6 . . 119.9 ?
C1 C6 H6 . . 119.9 ?
N1 C7 C1 . . 124.3(3) ?
N1 C7 H7 . . 117.8 ?
C1 C7 H7 . . 117.8 ?
N1 C8 C10 . . 121.6(3) ?
N1 C8 C9 . . 119.4(3) ?
C10 C8 C9 . . 59.0(3) ?
N1 C8 H8 . . 115.1 ?
C10 C8 H8 . . 115.1 ?
C9 C8 H8 . . 115.1 ?
C10 C9 C8 . . 60.1(3) ?
C10 C9 H9A . . 117.8 ?
C8 C9 H9A . . 117.8 ?
C10 C9 H9B . . 117.8 ?
C8 C9 H9B . . 117.8 ?
H9A C9 H9B . . 114.9 ?
C9 C10 C8 . . 60.9(3) ?
C9 C10 H10A . . 117.7 ?
C8 C10 H10A . . 117.7 ?
C9 C10 H10B . . 117.7 ?
C8 C10 H10B . . 117.7 ?
H10A C10 H10B . . 114.8 ?
O2 C11 H11A . . 109.5 ?
O2 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
O2 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
N2 C12 S1 . . 178.3(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 2_655 1.997(2) ?
Co1 O1 . 1.997(2) yes
Co1 N2 2_655 2.031(3) ?
Co1 N2 . 2.031(3) yes
Co1 O2 . 2.387(2) yes
Co1 O2 2_655 2.387(2) ?
N1 C7 . 1.283(4) ?
N1 C8 . 1.434(4) ?
N1 H1 . 0.901(10) ?
N2 C12 . 1.157(4) ?
O1 C2 . 1.308(3) ?
O2 C3 . 1.375(4) ?
O2 C11 . 1.428(4) ?
S1 C12 . 1.615(4) ?
C1 C6 . 1.408(4) ?
C1 C2 . 1.412(4) ?
C1 C7 . 1.416(4) ?
C2 C3 . 1.409(4) ?
C3 C4 . 1.371(4) ?
C4 C5 . 1.389(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.350(5) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C10 . 1.451(5) ?
C8 C9 . 1.461(5) ?
C8 H8 . 0.9800 ?
C9 C10 . 1.434(6) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 O1 0.901(10) 1.93(3) 2.609(3) 131(3)
