#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/84/2218478.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_2218478
loop_
_publ_author_name
'Li, Xiao-Gang'
'Zhong, Di-Chang'
'He, Ren'
'Guo, Hui-Rui'
_publ_section_title
{2,6-Bis[1-(phenylimino)ethyl]pyridine-κ³N,N',N''}dichloridocobalt(II)
_journal_coeditor_code           NC2100
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m786
_journal_paper_doi               10.1107/S1600536808013007
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co Cl2 (C21 H19 N3)]'
_chemical_formula_moiety         'C21 H19 Cl2 Co N3'
_chemical_formula_sum            'C21 H19 Cl2 Co N3'
_chemical_formula_weight         443.22
_chemical_name_systematic
;
{2,6-Bis[1-(phenylimino)ethyl]pyridine-
κ³N,N',N''}dichloridocobalt(II)
;
_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                 95.8250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4580(3)
_cell_length_b                   15.2575(4)
_cell_length_c                   13.1339(3)
_cell_measurement_reflns_used    1843
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.05
_cell_volume                     2084.86(9)
_computing_cell_refinement       'SMART (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11050
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0286P)²+0.0512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                2594
_reflns_number_total             3665
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nc2100.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218478
_cod_database_fobs_code          2218478
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_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 0.24632(4) 0.03924(2) 0.67087(3) 0.03166(12) Uani d . 1
Cl Cl1 0.09612(7) 0.14576(5) 0.67423(5) 0.0441(2) Uani d . 1
Cl Cl2 0.45297(7) 0.07827(5) 0.71366(6) 0.0448(2) Uani d . 1
N N24 0.2555(2) 0.04147(15) 0.50369(15) 0.0316(5) Uani d . 1
N N22 0.2133(2) -0.03183(16) 0.81359(15) 0.0343(6) Uani d . 1
C C6 0.2297(2) -0.03113(19) 0.45798(19) 0.0301(6) Uani d . 1
N N23 0.20616(19) -0.08547(15) 0.62497(16) 0.0316(5) Uani d . 1
C C14 0.1919(3) -0.1139(2) 0.8020(2) 0.0353(7) Uani d . 1
C C3 0.1514(3) -0.2543(2) 0.5634(2) 0.0436(8) Uani d . 1
H H3 0.1323 -0.3115 0.5425 0.052 Uiso calc R 1
C C5 0.2025(2) -0.10652(18) 0.5251(2) 0.0308(6) Uani d . 1
C C1 0.1845(2) -0.14705(19) 0.6945(2) 0.0331(7) Uani d . 1
C C2 0.1571(3) -0.23215(19) 0.6658(2) 0.0412(7) Uani d . 1
H H2 0.1426 -0.2742 0.7146 0.049 Uiso calc R 1
C C4 0.1742(3) -0.19112(19) 0.4923(2) 0.0387(7) Uani d . 1
H H4 0.1705 -0.2052 0.4231 0.046 Uiso calc R 1
C C7 0.2247(3) -0.0470(2) 0.34516(19) 0.0423(8) Uani d . 1
H H7A 0.1407 -0.0677 0.3200 0.063 Uiso calc R 1
H H7B 0.2878 -0.0901 0.3320 0.063 Uiso calc R 1
H H7C 0.2424 0.0067 0.3112 0.063 Uiso calc R 1
C C16 0.2226(3) 0.0074(2) 0.9132(2) 0.0370(7) Uani d . 1
C C21 0.1319(3) 0.0674(2) 0.9352(2) 0.0496(9) Uani d . 1
H H21 0.0644 0.0812 0.8862 0.059 Uiso calc R 1
C C8 0.2866(3) 0.11637(18) 0.44589(18) 0.0310(7) Uani d . 1
C C9 0.4113(3) 0.1313(2) 0.4257(2) 0.0484(8) Uani d . 1
H H9 0.4758 0.0919 0.4487 0.058 Uiso calc R 1
C C12 0.2231(3) 0.2498(2) 0.3586(2) 0.0487(8) Uani d . 1
H H12 0.1595 0.2900 0.3362 0.058 Uiso calc R 1
C C13 0.1924(3) 0.1760(2) 0.41291(19) 0.0406(8) Uani d . 1
H H13 0.1081 0.1668 0.4271 0.049 Uiso calc R 1
C C15 0.1728(3) -0.1794(2) 0.8837(2) 0.0557(9) Uani d . 1
H H15A 0.2453 -0.2183 0.8919 0.084 Uiso calc R 1
H H15B 0.0961 -0.2126 0.8645 0.084 Uiso calc R 1
H H15C 0.1648 -0.1495 0.9470 0.084 Uiso calc R 1
C C10 0.4405(3) 0.2045(2) 0.3714(2) 0.0552(9) Uani d . 1
H H10 0.5248 0.2140 0.3572 0.066 Uiso calc R 1
C C20 0.1406(3) 0.1075(2) 1.0304(2) 0.0615(10) Uani d . 1
H H20 0.0791 0.1485 1.0448 0.074 Uiso calc R 1
C C18 0.3299(4) 0.0281(2) 1.0814(2) 0.0651(11) Uani d . 1
H H18 0.3971 0.0145 1.1307 0.078 Uiso calc R 1
C C11 0.3473(3) 0.2633(2) 0.3383(2) 0.0505(9) Uani d . 1
H H11 0.3681 0.3126 0.3018 0.061 Uiso calc R 1
C C17 0.3232(3) -0.0119(2) 0.9863(2) 0.0546(9) Uani d . 1
H H17 0.3862 -0.0516 0.9716 0.065 Uiso calc R 1
C C19 0.2392(4) 0.0873(3) 1.1032(2) 0.0630(10) Uani d . 1
H H19 0.2442 0.1138 1.1672 0.076 Uiso calc R 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'
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
_geom_angle_publ_flag
N23 Co1 N24 75.36(8) y
N23 Co1 N22 75.38(8) y
N24 Co1 N22 150.74(9) y
N23 Co1 Cl2 119.07(6) y
N24 Co1 Cl2 96.11(6) y
N22 Co1 Cl2 98.36(6) y
N23 Co1 Cl1 123.81(6) y
N24 Co1 Cl1 96.23(6) y
N22 Co1 Cl1 99.58(6) y
Cl2 Co1 Cl1 117.03(3) y
C6 N24 C8 119.6(2) ?
C6 N24 Co1 115.23(18) ?
C8 N24 Co1 125.20(17) ?
C14 N22 C16 120.8(2) ?
C14 N22 Co1 114.70(18) ?
C16 N22 Co1 124.34(18) ?
N24 C6 C5 115.7(2) ?
N24 C6 C7 126.2(3) ?
C5 C6 C7 118.1(2) ?
C1 N23 C5 120.3(2) ?
C1 N23 Co1 119.86(18) ?
C5 N23 Co1 119.87(18) ?
N22 C14 C1 115.8(2) ?
N22 C14 C15 127.2(3) ?
C1 C14 C15 117.0(3) ?
C4 C3 C2 119.6(3) ?
C4 C3 H3 120.2 ?
C2 C3 H3 120.2 ?
N23 C5 C4 120.7(3) ?
N23 C5 C6 113.7(2) ?
C4 C5 C6 125.5(3) ?
N23 C1 C2 121.2(3) ?
N23 C1 C14 114.1(3) ?
C2 C1 C14 124.6(3) ?
C1 C2 C3 119.0(3) ?
C1 C2 H2 120.5 ?
C3 C2 H2 120.5 ?
C3 C4 C5 119.1(3) ?
C3 C4 H4 120.4 ?
C5 C4 H4 120.4 ?
C6 C7 H7A 109.5 ?
C6 C7 H7B 109.5 ?
H7A C7 H7B 109.5 ?
C6 C7 H7C 109.5 ?
H7A C7 H7C 109.5 ?
H7B C7 H7C 109.5 ?
C21 C16 C17 119.4(3) ?
C21 C16 N22 119.2(3) ?
C17 C16 N22 121.4(3) ?
C16 C21 C20 120.1(3) ?
C16 C21 H21 120.0 ?
C20 C21 H21 120.0 ?
C9 C8 C13 119.4(3) ?
C9 C8 N24 120.4(3) ?
C13 C8 N24 120.1(2) ?
C10 C9 C8 119.9(3) ?
C10 C9 H9 120.0 ?
C8 C9 H9 120.0 ?
C11 C12 C13 119.7(3) ?
C11 C12 H12 120.1 ?
C13 C12 H12 120.1 ?
C8 C13 C12 120.2(3) ?
C8 C13 H13 119.9 ?
C12 C13 H13 119.9 ?
C14 C15 H15A 109.5 ?
C14 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
C14 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
C11 C10 C9 120.7(3) ?
C11 C10 H10 119.7 ?
C9 C10 H10 119.7 ?
C19 C20 C21 120.4(3) ?
C19 C20 H20 119.8 ?
C21 C20 H20 119.8 ?
C19 C18 C17 120.6(3) ?
C19 C18 H18 119.7 ?
C17 C18 H18 119.7 ?
C10 C11 C12 120.1(3) ?
C10 C11 H11 120.0 ?
C12 C11 H11 120.0 ?
C16 C17 C18 119.8(3) ?
C16 C17 H17 120.1 ?
C18 C17 H17 120.1 ?
C18 C19 C20 119.7(3) ?
C18 C19 H19 120.2 ?
C20 C19 H19 120.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N23 2.027(2) y
Co1 N24 2.208(2) y
Co1 N22 2.223(2) y
Co1 Cl2 2.2572(8) y
Co1 Cl1 2.2638(8) y
N24 C6 1.276(3) ?
N24 C8 1.428(3) ?
N22 C14 1.278(3) ?
N22 C16 1.434(3) ?
C6 C5 1.495(4) ?
C6 C7 1.497(3) ?
N23 C1 1.345(3) ?
N23 C5 1.347(3) ?
C14 C1 1.495(4) ?
C14 C15 1.495(4) ?
C3 C4 1.380(4) ?
C3 C2 1.382(4) ?
C3 H3 0.9300 ?
C5 C4 1.384(4) ?
C1 C2 1.374(4) ?
C2 H2 0.9300 ?
C4 H4 0.9300 ?
C7 H7A 0.9600 ?
C7 H7B 0.9600 ?
C7 H7C 0.9600 ?
C16 C21 1.369(4) ?
C16 C17 1.382(4) ?
C21 C20 1.387(4) ?
C21 H21 0.9300 ?
C8 C9 1.376(4) ?
C8 C13 1.378(4) ?
C9 C10 1.377(4) ?
C9 H9 0.9300 ?
C12 C11 1.368(4) ?
C12 C13 1.388(4) ?
C12 H12 0.9300 ?
C13 H13 0.9300 ?
C15 H15A 0.9600 ?
C15 H15B 0.9600 ?
C15 H15C 0.9600 ?
C10 C11 1.363(4) ?
C10 H10 0.9300 ?
C20 C19 1.368(4) ?
C20 H20 0.9300 ?
C18 C19 1.361(5) ?
C18 C17 1.386(4) ?
C18 H18 0.9300 ?
C11 H11 0.9300 ?
C17 H17 0.9300 ?
C19 H19 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2 Cl2 2_546 0.93 2.67 3.545(3) 156 y
C7 H7A Cl1 3_556 0.96 2.76 3.663(3) 158 y
C18 H18 Cl2 3_657 0.93 2.83 3.714(3) 160 y
