#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/07/2210785.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_2210785
loop_
_publ_author_name
'San-Jun Peng'
'Hai-Yun Hou'
_publ_section_title
{4-Chloro-2-[(E)-2-(dimethylamino)ethyliminomethyl]phenolato}thiocyanatocobalt(II)
_journal_coeditor_code           SJ2117
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2535
_journal_page_last               m2537
_journal_paper_doi               10.1107/S1600536806035550
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C11 H14 Cl N2 O) (N1 C1 S1)]'
_chemical_formula_moiety         'C12 H14 Cl Co N3 O S'
_chemical_formula_sum            'C12 H14 Cl Co N3 O S'
_chemical_formula_weight         342.70
_chemical_name_systematic
;
{4-Chloro-2-[(E)-2-
(dimethylamino)ethyliminomethyl]phenolato}thiocyanatocobalt(II)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1450(10)
_cell_length_b                   6.7320(10)
_cell_length_c                   11.310(2)
_cell_measurement_reflns_used    2989
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.4
_cell_volume                     1457.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12369
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.8896
_exptl_absorpt_correction_T_min  0.7956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.777
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0413
_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)+(0.0546P)²+0.8561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                1516
_reflns_number_total             1930
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2117.cif
_cod_data_source_block           I
_cod_database_code               2210785
_cod_database_fobs_code          2210785
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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 0.31614(2) 0.2500 0.13808(4) 0.04042(17) Uani d S 1
S S1 0.08089(7) 0.2500 0.04153(15) 0.1212(8) Uani d S 1
Cl Cl1 0.65295(6) 0.2500 -0.15148(10) 0.0667(3) Uani d S 1
O O1 0.35761(13) 0.2500 -0.0148(2) 0.0521(7) Uani d S 1
N N1 0.40459(16) 0.2500 0.2172(3) 0.0532(8) Uani d S 1
N N2 0.27484(18) 0.2500 0.3063(3) 0.0688(10) Uani d S 1
N N3 0.22356(18) 0.2500 0.0709(4) 0.0757(12) Uani d S 1
C C1 0.42420(17) 0.2500 -0.0403(3) 0.0424(8) Uani d S 1
C C2 0.4440(2) 0.2500 -0.1607(4) 0.0560(10) Uani d S 1
H H2 0.4096 0.2500 -0.2187 0.067 Uiso calc SR 1
C C3 0.5132(2) 0.2500 -0.1941(4) 0.0551(10) Uani d S 1
H H3 0.5251 0.2500 -0.2738 0.066 Uiso calc SR 1
C C4 0.56472(19) 0.2500 -0.1091(4) 0.0480(9) Uani d S 1
C C5 0.54856(18) 0.2500 0.0080(3) 0.0440(8) Uani d S 1
H H5 0.5841 0.2500 0.0640 0.053 Uiso calc SR 1
C C6 0.47843(17) 0.2500 0.0448(3) 0.0406(7) Uani d S 1
C C7 0.46536(19) 0.2500 0.1689(3) 0.0482(9) Uani d S 1
H H7 0.5039 0.2500 0.2189 0.058 Uiso calc SR 1
C C8 0.3991(3) 0.2500 0.3458(4) 0.093(2) Uani d S 1
H H8A 0.4026 0.3831 0.3747 0.111 Uiso d PR 0.50
H H8B 0.4370 0.1749 0.3784 0.111 Uiso d PR 0.50
C C9 0.3345(3) 0.1692(12) 0.3815(5) 0.070(2) Uani d P 0.50
H H9A 0.3364 0.0280 0.3734 0.084 Uiso d PR 0.50
H H9B 0.3261 0.1997 0.4630 0.084 Uiso d PR 0.50
C C10 0.2310(3) 0.0766(6) 0.3285(4) 0.1037(15) Uani d . 1
H H10A 0.2170 0.0753 0.4100 0.156 Uiso calc R 1
H H10B 0.2568 -0.0420 0.3111 0.156 Uiso calc R 1
H H10C 0.1903 0.0825 0.2791 0.156 Uiso calc R 1
C C11 0.1645(2) 0.2500 0.0591(4) 0.0694(13) Uani d S 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'
Cl Cl 0.1484 0.1585 '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 N1 . . 93.20(12) y
O1 Co1 N3 . . 91.45(14) y
N1 Co1 N3 . . 175.36(14) y
O1 Co1 N2 . . 177.91(13) y
N1 Co1 N2 . . 84.72(14) y
N3 Co1 N2 . . 90.64(15) y
C1 O1 Co1 . . 127.4(2) n
C7 N1 C8 . . 119.3(4) n
C7 N1 Co1 . . 127.0(3) n
C8 N1 Co1 . . 113.7(3) n
C10 N2 C10 . 7_565 106.2(4) n
C10 N2 C9 . 7_565 128.3(4) n
C10 N2 C9 7_565 7_565 92.8(3) n
C10 N2 C9 . . 92.8(3) n
C10 N2 C9 7_565 . 128.3(4) n
C10 N2 Co1 . . 112.3(2) n
C10 N2 Co1 7_565 . 112.3(2) n
C9 N2 Co1 7_565 . 103.2(3) n
C9 N2 Co1 . . 103.2(3) n
C11 N3 Co1 . . 163.5(4) n
O1 C1 C2 . . 118.3(3) n
O1 C1 C6 . . 124.4(3) n
C2 C1 C6 . . 117.3(3) n
C3 C2 C1 . . 121.5(4) n
C3 C2 H2 . . 119.3 n
C1 C2 H2 . . 119.3 n
C2 C3 C4 . . 119.8(4) n
C2 C3 H3 . . 120.1 n
C4 C3 H3 . . 120.1 n
C5 C4 C3 . . 121.1(3) n
C5 C4 Cl1 . . 119.0(3) n
C3 C4 Cl1 . . 119.9(3) n
C4 C5 C6 . . 120.4(3) n
C4 C5 H5 . . 119.8 n
C6 C5 H5 . . 119.8 n
C5 C6 C1 . . 119.9(3) n
C5 C6 C7 . . 117.4(3) n
C1 C6 C7 . . 122.7(3) n
N1 C7 C6 . . 125.3(3) n
N1 C7 H7 . . 117.4 n
C6 C7 H7 . . 117.4 n
C9 C8 C9 . 7_565 45.4(6) n
C9 C8 N1 . . 110.4(4) n
C9 C8 N1 7_565 . 110.4(4) n
C9 C8 H8A . . 108.9 n
C9 C8 H8A 7_565 . 66.5 n
N1 C8 H8A . . 109.7 n
C9 C8 H8B . . 110.5 n
C9 C8 H8B 7_565 . 139.2 n
N1 C8 H8B . . 109.3 n
H8A C8 H8B . . 108.0 n
C9 C9 C8 7_565 . 67.3(3) n
C9 C9 N2 7_565 . 69.1(3) n
C8 C9 N2 . . 111.1(5) n
C9 C9 H9A 7_565 . 174.1 n
C8 C9 H9A . . 108.8 n
N2 C9 H9A . . 109.3 n
C9 C9 H9B 7_565 . 77.6 n
C8 C9 H9B . . 109.9 n
N2 C9 H9B . . 109.6 n
H9A C9 H9B . . 108.1 n
N2 C10 H10A . . 109.5 n
N2 C10 H10B . . 109.5 n
H10A C10 H10B . . 109.5 n
N2 C10 H10C . . 109.5 n
H10A C10 H10C . . 109.5 n
H10B C10 H10C . . 109.5 n
N3 C11 S1 . . 179.7(4) n
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 . 1.903(3) y
Co1 N1 . 1.915(3) y
Co1 N3 . 1.929(4) y
Co1 N2 . 2.060(4) y
S1 C11 . 1.614(4) n
Cl1 C4 . 1.756(4) n
O1 C1 . 1.307(4) n
N1 C7 . 1.285(5) n
N1 C8 . 1.458(5) n
N2 C10 . 1.460(4) n
N2 C10 7_565 1.460(4) n
N2 C9 7_565 1.524(7) n
N2 C9 . 1.524(7) n
N3 C11 . 1.138(5) n
C1 C2 . 1.414(5) n
C1 C6 . 1.416(5) n
C2 C3 . 1.377(5) n
C2 H2 . 0.9300 n
C3 C4 . 1.377(6) n
C3 H3 . 0.9300 n
C4 C5 . 1.359(5) n
C5 C6 . 1.406(5) n
C5 H5 . 0.9300 n
C6 C7 . 1.425(5) n
C7 H7 . 0.9300 n
C8 C9 . 1.411(7) n
C8 C9 7_565 1.411(7) n
C8 H8A . 0.9562 n
C8 H8B . 0.9584 n
C9 C9 7_565 1.088(16) n
C9 H9A . 0.9558 n
C9 H9B . 0.9586 n
C10 H10A . 0.9600 n
C10 H10B . 0.9600 n
C10 H10C . 0.9600 n
