#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/20/7052067.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_7052067
loop_
_publ_author_name
'Yohan D. M. Champouret'
'Jean-Didier Maréchal'
'Rajinder K. Chaggar'
'John Fawcett'
'Kuldip Singh'
'Feliu Maseras'
'Gregory A. Solan'
_publ_section_title
;
 Factors affecting imine coordination in (iminoterpyridine)MX2 (M = Fe,
 Co, Ni, Zn): synthesis, structures, DFT calculations and ethylene
 oligomerisation studies
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              75
_journal_paper_doi               10.1039/b610562a
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         '(C28 H28 Cl2 Co N4) (C2 H3 N)'
_chemical_formula_sum            'C30 H31 Cl2 Co N5'
_chemical_formula_weight         591.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.459(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.089(3)
_cell_length_b                   17.124(5)
_cell_length_c                   16.991(5)
_cell_measurement_reflns_used    949
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.35
_cell_volume                     2916.8(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22391
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 13753 reflections(SADABS);Rint 0.033 before
correction and 0.025 after.
;
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       green
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0586P)²+0.0331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                4801
_reflns_number_total             5730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610562a.txt
_cod_data_source_block           04183
_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 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7052067
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.93764(2) 0.543232(14) 0.793045(14) 0.02135(9) Uani 1 1 d . . .
Cl1 Cl 0.74467(5) 0.59807(3) 0.82167(3) 0.03763(15) Uani 1 1 d . . .
Cl2 Cl 1.05955(5) 0.60918(3) 0.71003(3) 0.03195(13) Uani 1 1 d . . .
N1 N 1.05523(16) 0.58412(9) 0.89848(9) 0.0262(4) Uani 1 1 d . . .
N2 N 1.01234(15) 0.44338(8) 0.84501(9) 0.0214(3) Uani 1 1 d . . .
N3 N 0.84907(15) 0.45154(8) 0.71365(9) 0.0208(3) Uani 1 1 d . . .
N4 N 0.66085(16) 0.55126(9) 0.55582(9) 0.0247(4) Uani 1 1 d . . .
C1 C 1.0694(2) 0.65829(12) 0.92179(13) 0.0339(5) Uani 1 1 d . . .
H1 H 1.0228 0.6977 0.8906 0.041 Uiso 1 1 calc R . .
C2 C 1.1496(2) 0.68002(13) 0.98984(13) 0.0370(5) Uani 1 1 d . . .
H2 H 1.1582 0.7333 1.0050 0.044 Uiso 1 1 calc R . .
C3 C 1.2166(2) 0.62244(13) 1.03493(12) 0.0351(5) Uani 1 1 d . . .
H3 H 1.2721 0.6358 1.0819 0.042 Uiso 1 1 calc R . .
C4 C 1.2029(2) 0.54560(12) 1.01179(12) 0.0302(5) Uani 1 1 d . . .
H4 H 1.2482 0.5053 1.0425 0.036 Uiso 1 1 calc R . .
C5 C 1.12132(18) 0.52813(11) 0.94237(11) 0.0247(4) Uani 1 1 d . . .
C6 C 1.09948(18) 0.44797(11) 0.91090(11) 0.0241(4) Uani 1 1 d . . .
C7 C 1.1606(2) 0.38127(12) 0.94451(12) 0.0316(5) Uani 1 1 d . . .
H7 H 1.2214 0.3844 0.9914 0.038 Uiso 1 1 calc R . .
C8 C 1.1309(2) 0.31039(12) 0.90822(13) 0.0348(5) Uani 1 1 d . . .
H8 H 1.1736 0.2643 0.9294 0.042 Uiso 1 1 calc R . .
C9 C 1.0396(2) 0.30582(11) 0.84123(12) 0.0296(4) Uani 1 1 d . . .
H9 H 1.0182 0.2570 0.8164 0.035 Uiso 1 1 calc R . .
C10 C 0.98029(18) 0.37415(10) 0.81128(11) 0.0221(4) Uani 1 1 d . . .
C11 C 0.87771(18) 0.37846(10) 0.74152(11) 0.0219(4) Uani 1 1 d . . .
C12 C 0.8131(2) 0.31291(11) 0.70854(12) 0.0282(4) Uani 1 1 d . . .
H12 H 0.8355 0.2623 0.7288 0.034 Uiso 1 1 calc R . .
C13 C 0.7149(2) 0.32269(11) 0.64543(12) 0.0326(5) Uani 1 1 d . . .
H13 H 0.6673 0.2788 0.6228 0.039 Uiso 1 1 calc R . .
C14 C 0.6867(2) 0.39635(11) 0.61565(12) 0.0287(4) Uani 1 1 d . . .
H14 H 0.6202 0.4038 0.5721 0.034 Uiso 1 1 calc R . .
C15 C 0.75741(19) 0.45966(10) 0.65046(11) 0.0226(4) Uani 1 1 d . . .
C16 C 0.73675(18) 0.53967(11) 0.61903(11) 0.0235(4) Uani 1 1 d . . .
H16 H 0.7806 0.5825 0.6464 0.028 Uiso 1 1 calc R . .
C17 C 0.64097(18) 0.62872(11) 0.52620(11) 0.0226(4) Uani 1 1 d . . .
C18 C 0.56047(18) 0.68157(11) 0.56257(11) 0.0255(4) Uani 1 1 d . A .
C19 C 0.53605(19) 0.75381(12) 0.52637(12) 0.0297(4) Uani 1 1 d . . .
H19 H 0.4820 0.7907 0.5497 0.036 Uiso 1 1 calc R . .
C20 C 0.58836(19) 0.77319(12) 0.45737(12) 0.0303(4) Uani 1 1 d . . .
H20 H 0.5694 0.8227 0.4336 0.036 Uiso 1 1 calc R . .
C21 C 0.66806(19) 0.72081(12) 0.42284(12) 0.0304(5) Uani 1 1 d . . .
H21 H 0.7045 0.7349 0.3757 0.036 Uiso 1 1 calc R . .
C22 C 0.69556(19) 0.64807(11) 0.45599(11) 0.0269(4) Uani 1 1 d . . .
C23 C 0.4964(2) 0.65937(13) 0.63613(12) 0.0353(5) Uani 1 1 d . . .
H23 H 0.5591 0.6229 0.6673 0.029(5) Uiso 1 1 d R A .
C24 C 0.5241(9) 0.7316(5) 0.6978(4) 0.075(2) Uani 0.50 1 d P A 1
H24A H 0.4706 0.7768 0.6782 0.112 Uiso 0.50 1 calc PR A 1
H24B H 0.6189 0.7454 0.7026 0.112 Uiso 0.50 1 calc PR A 1
H24C H 0.4995 0.7162 0.7497 0.112 Uiso 0.50 1 calc PR A 1
C24' C 0.4423(6) 0.7217(4) 0.6833(4) 0.0487(16) Uani 0.50 1 d P A 2
H24D H 0.3633 0.7446 0.6531 0.073 Uiso 0.50 1 calc PR A 2
H24E H 0.5101 0.7623 0.6952 0.073 Uiso 0.50 1 calc PR A 2
H24F H 0.4176 0.6997 0.7329 0.073 Uiso 0.50 1 calc PR A 2
C25 C 0.3557(7) 0.6480(6) 0.6171(5) 0.092(3) Uani 0.50 1 d P A 1
H25A H 0.3141 0.6409 0.6661 0.138 Uiso 0.50 1 calc PR A 1
H25B H 0.3399 0.6015 0.5838 0.138 Uiso 0.50 1 calc PR A 1
H25C H 0.3169 0.6937 0.5886 0.138 Uiso 0.50 1 calc PR A 1
C25' C 0.3771(7) 0.5989(3) 0.6096(4) 0.0433(15) Uani 0.50 1 d P A 2
H25D H 0.3364 0.5817 0.6563 0.065 Uiso 0.50 1 calc PR A 2
H25E H 0.4128 0.5536 0.5837 0.065 Uiso 0.50 1 calc PR A 2
H25F H 0.3096 0.6248 0.5724 0.065 Uiso 0.50 1 calc PR A 2
C26 C 0.7875(2) 0.59090(13) 0.42036(13) 0.0384(5) Uani 1 1 d . . .
H26 H 0.7626 0.5370 0.4360 0.046 Uiso 1 1 calc R . .
C27 C 0.7742(4) 0.59415(17) 0.33003(15) 0.0690(9) Uani 1 1 d . . .
H27A H 0.6802 0.5881 0.3091 0.103 Uiso 1 1 calc R . .
H27B H 0.8266 0.5519 0.3100 0.103 Uiso 1 1 calc R . .
H27C H 0.8073 0.6445 0.3131 0.103 Uiso 1 1 calc R . .
C28 C 0.9329(3) 0.60526(17) 0.45447(18) 0.0603(8) Uani 1 1 d . . .
H28A H 0.9600 0.6578 0.4399 0.091 Uiso 1 1 calc R . .
H28B H 0.9906 0.5665 0.4330 0.091 Uiso 1 1 calc R . .
H28C H 0.9409 0.6007 0.5123 0.091 Uiso 1 1 calc R . .
N5 N 0.3957(3) 0.5558(2) 0.83205(19) 0.0900(9) Uani 1 1 d . . .
C29 C 0.4778(7) 0.4573(7) 0.9424(6) 0.070(3) Uani 0.40 1 d P B 1
H29A H 0.5507 0.4812 0.9772 0.106 Uiso 0.40 1 calc PR B 1
H29B H 0.5099 0.4097 0.9188 0.106 Uiso 0.40 1 calc PR B 1
H29C H 0.4044 0.4442 0.9733 0.106 Uiso 0.40 1 calc PR B 1
C30 C 0.443(2) 0.4982(15) 0.8956(9) 0.055(5) Uani 0.40 1 d P B 1
C29A C 0.4766(11) 0.4329(7) 0.8816(11) 0.108(6) Uani 0.40 1 d P B 2
H29D H 0.4024 0.3956 0.8771 0.162 Uiso 0.40 1 calc PR B 2
H29E H 0.5158 0.4361 0.9370 0.162 Uiso 0.40 1 calc PR B 2
H29F H 0.5446 0.4154 0.8486 0.162 Uiso 0.40 1 calc PR B 2
C29B C 0.5502(18) 0.4219(10) 0.8166(13) 0.076(5) Uani 0.20 1 d P B 3
H29G H 0.5290 0.4058 0.7613 0.115 Uiso 0.20 1 calc PR B 3
H29H H 0.5334 0.3783 0.8515 0.115 Uiso 0.20 1 calc PR B 3
H29I H 0.6444 0.4370 0.8260 0.115 Uiso 0.20 1 calc PR B 3
C30A C 0.440(2) 0.4902(12) 0.8618(10) 0.055(5) Uani 0.40 1 d P B 2
C30B C 0.487(2) 0.4720(11) 0.8291(16) 0.053(6) Uani 0.20 1 d P B 3
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 76.64(6) . . ?
N2 Co1 N3 76.71(6) . . ?
N1 Co1 N3 153.29(6) . . ?
N2 Co1 Cl1 122.84(5) . . ?
N1 Co1 Cl1 95.34(5) . . ?
N3 Co1 Cl1 97.38(4) . . ?
N2 Co1 Cl2 119.20(5) . . ?
N1 Co1 Cl2 93.95(5) . . ?
N3 Co1 Cl2 100.68(5) . . ?
Cl1 Co1 Cl2 117.76(3) . . ?
C1 N1 C5 118.98(18) . . ?
C1 N1 Co1 126.02(14) . . ?
C5 N1 Co1 114.98(12) . . ?
C10 N2 C6 120.73(15) . . ?
C10 N2 Co1 119.94(12) . . ?
C6 N2 Co1 119.23(12) . . ?
C15 N3 C11 118.34(15) . . ?
C15 N3 Co1 127.85(12) . . ?
C11 N3 Co1 112.91(12) . . ?
C16 N4 C17 119.64(16) . . ?
N1 C1 C2 122.5(2) . . ?
C3 C2 C1 118.4(2) . . ?
C4 C3 C2 119.89(19) . . ?
C3 C4 C5 118.56(19) . . ?
N1 C5 C4 121.70(18) . . ?
N1 C5 C6 114.61(16) . . ?
C4 C5 C6 123.69(17) . . ?
N2 C6 C7 120.79(17) . . ?
N2 C6 C5 114.29(16) . . ?
C7 C6 C5 124.92(18) . . ?
C8 C7 C6 118.41(18) . . ?
C7 C8 C9 120.57(19) . . ?
C8 C9 C10 118.34(18) . . ?
N2 C10 C9 121.10(17) . . ?
N2 C10 C11 114.21(15) . . ?
C9 C10 C11 124.68(17) . . ?
N3 C11 C12 122.28(17) . . ?
N3 C11 C10 115.22(15) . . ?
C12 C11 C10 122.47(16) . . ?
C11 C12 C13 118.58(17) . . ?
C14 C13 C12 119.69(18) . . ?
C13 C14 C15 118.84(18) . . ?
N3 C15 C14 122.19(17) . . ?
N3 C15 C16 116.21(16) . . ?
C14 C15 C16 121.60(17) . . ?
N4 C16 C15 120.06(17) . . ?
C18 C17 C22 121.43(17) . . ?
C18 C17 N4 120.65(16) . . ?
C22 C17 N4 117.72(16) . . ?
C19 C18 C17 117.44(18) . . ?
C19 C18 C23 121.05(18) . . ?
C17 C18 C23 121.43(17) . . ?
C20 C19 C18 121.61(19) . . ?
C21 C20 C19 120.16(18) . . ?
C20 C21 C22 120.84(19) . . ?
C21 C22 C17 118.52(18) . . ?
C21 C22 C26 121.43(18) . . ?
C17 C22 C26 119.99(17) . . ?
C25 C23 C24' 78.7(5) . . ?
C25 C23 C18 110.6(3) . . ?
C24' C23 C18 118.9(3) . . ?
C25 C23 C25' 32.9(4) . . ?
C24' C23 C25' 107.9(4) . . ?
C18 C23 C25' 107.7(3) . . ?
C25 C23 C24 110.1(6) . . ?
C24' C23 C24 31.4(3) . . ?
C18 C23 C24 106.4(3) . . ?
C25' C23 C24 137.6(4) . . ?
C22 C26 C27 112.86(19) . . ?
C22 C26 C28 110.25(19) . . ?
C27 C26 C28 110.2(2) . . ?
C30A N5 C30 22.9(11) . . ?
C30A N5 C30B 28.0(9) . . ?
C30 N5 C30B 48.9(13) . . ?
C29 C30 N5 179(2) . . ?
C29A C30A N5 175(2) . . ?
C29B C30B N5 170(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 2.0302(15) . ?
Co1 N1 2.1514(16) . ?
Co1 N3 2.1937(16) . ?
Co1 Cl1 2.2630(7) . ?
Co1 Cl2 2.2733(7) . ?
N1 C1 1.333(2) . ?
N1 C5 1.345(2) . ?
N2 C10 1.340(2) . ?
N2 C6 1.346(2) . ?
N3 C15 1.343(2) . ?
N3 C11 1.358(2) . ?
N4 C16 1.263(2) . ?
N4 C17 1.425(2) . ?
C1 C2 1.386(3) . ?
C2 C3 1.378(3) . ?
C3 C4 1.376(3) . ?
C4 C5 1.393(3) . ?
C5 C6 1.481(3) . ?
C6 C7 1.390(3) . ?
C7 C8 1.379(3) . ?
C8 C9 1.384(3) . ?
C9 C10 1.385(3) . ?
C10 C11 1.485(3) . ?
C11 C12 1.385(3) . ?
C12 C13 1.386(3) . ?
C13 C14 1.377(3) . ?
C14 C15 1.393(3) . ?
C15 C16 1.477(3) . ?
C17 C18 1.405(3) . ?
C17 C22 1.409(3) . ?
C18 C19 1.391(3) . ?
C18 C23 1.519(3) . ?
C19 C20 1.379(3) . ?
C20 C21 1.379(3) . ?
C21 C22 1.382(3) . ?
C22 C26 1.520(3) . ?
C23 C25 1.433(8) . ?
C23 C24' 1.476(7) . ?
C23 C25' 1.612(7) . ?
C23 C24 1.624(8) . ?
C26 C27 1.526(3) . ?
C26 C28 1.535(4) . ?
N5 C30A 1.29(2) . ?
N5 C30 1.50(2) . ?
N5 C30B 1.708(19) . ?
C29 C30 1.09(3) . ?
C29A C30A 1.09(3) . ?
C29B C30B 1.10(3) . ?
