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#$Date: 2022-11-10 10:08:52 +0200 (Thu, 10 Nov 2022) $
#$Revision: 279174 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/60/8106036.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_8106036
loop_
_publ_author_name
'Jia, Hao-Ran'
'Li, Jing'
'Sun, Yin-Xia'
_publ_section_title
;
 Crystal structure of
 bis{5-(diethylamino)-2-(((2-oxo-2H-chromen-6-yl)imino)methyl)phenolato-κ2
 O,N}cobalt(II), C40H38CoN4O6
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              37
_journal_page_last               39
_journal_paper_doi               10.1515/ncrs-2017-0108
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C40 H38 Co N4 O6'
_chemical_formula_sum            'C40 H38 Co N4 O6'
_chemical_formula_weight         729.67
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.760(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.848(2)
_cell_length_b                   9.7537(5)
_cell_length_c                   13.8302(11)
_cell_measurement_reflns_used    1155
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.7870
_cell_measurement_theta_min      4.2110
_cell_volume                     3479.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6507
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3397
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0770
_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)+(0.0450P)²+4.8202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1824
_reflns_number_gt                1868
_reflns_number_total             3397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0108_suppl.cif
_cod_data_source_block           s021
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8106036
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_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 1.0000 0.97296(9) 0.2500 0.0742(4) Uani 1 2 d S . .
O3 O 0.93906(14) 0.8713(3) 0.2182(3) 0.0963(11) Uani 1 1 d . . .
O1 O 1.10304(14) 1.4877(4) 0.5248(3) 0.1012(12) Uani 1 1 d . . .
O2 O 1.12402(17) 1.6397(4) 0.6373(3) 0.1204(15) Uani 1 1 d . . .
N1 N 0.97489(15) 1.0712(3) 0.3644(3) 0.0666(10) Uani 1 1 d . . .
N2 N 0.78454(19) 0.6366(6) 0.2717(5) 0.1154(17) Uani 1 1 d . . .
C1 C 1.0948(3) 1.5495(6) 0.6105(5) 0.0957(18) Uani 1 1 d . . .
C2 C 1.0519(3) 1.5015(6) 0.6588(5) 0.1046(19) Uani 1 1 d U . .
H2 H 1.0458 1.5426 0.7177 0.126 Uiso 1 1 calc R . .
C3 C 1.0191(2) 1.4021(5) 0.6275(4) 0.0885(15) Uani 1 1 d U . .
H3 H 0.9914 1.3756 0.6629 0.106 Uiso 1 1 calc R . .
C4 C 1.0284(2) 1.3404(5) 0.5396(3) 0.0696(13) Uani 1 1 d . . .
C5 C 1.0695(2) 1.3797(5) 0.4884(4) 0.0762(13) Uani 1 1 d . . .
C6 C 1.0813(2) 1.3249(6) 0.4042(4) 0.0995(18) Uani 1 1 d . . .
H6 H 1.1098 1.3544 0.3723 0.119 Uiso 1 1 calc R . .
C7 C 1.0492(2) 1.2225(5) 0.3669(4) 0.0874(15) Uani 1 1 d . . .
H7 H 1.0567 1.1818 0.3086 0.105 Uiso 1 1 calc R . .
C8 C 1.00571(18) 1.1772(5) 0.4127(4) 0.0697(13) Uani 1 1 d . . .
C9 C 0.99549(19) 1.2342(5) 0.4992(4) 0.0734(13) Uani 1 1 d . . .
H9 H 0.9672 1.2044 0.5318 0.088 Uiso 1 1 calc R . .
C10 C 0.93126(19) 1.0328(5) 0.3973(4) 0.0723(13) Uani 1 1 d . . .
H10 H 0.9219 1.0777 0.4528 0.087 Uiso 1 1 calc R . .
C11 C 0.89616(17) 0.9321(5) 0.3599(4) 0.0660(12) Uani 1 1 d . . .
C12 C 0.90066(19) 0.8565(4) 0.2740(4) 0.0715(13) Uani 1 1 d . . .
C13 C 0.8622(2) 0.7610(5) 0.2466(4) 0.0843(15) Uani 1 1 d . . .
H13 H 0.8650 0.7138 0.1888 0.101 Uiso 1 1 calc R . .
C14 C 0.8205(2) 0.7324(5) 0.2998(5) 0.0856(15) Uani 1 1 d . . .
C15 C 0.8167(2) 0.8080(6) 0.3858(4) 0.0933(17) Uani 1 1 d . . .
H15 H 0.7891 0.7921 0.4242 0.112 Uiso 1 1 calc R . .
C16 C 0.8527(2) 0.9034(6) 0.4136(4) 0.0878(15) Uani 1 1 d . . .
H16 H 0.8487 0.9522 0.4704 0.105 Uiso 1 1 calc R . .
C17 C 0.7450(3) 0.5794(9) 0.3385(7) 0.159(3) Uani 1 1 d . . .
H17A H 0.7422 0.4808 0.3305 0.191 Uiso 1 1 calc R . .
H17B H 0.7561 0.5984 0.4056 0.191 Uiso 1 1 calc R . .
C18 C 0.6985(4) 0.6384(10) 0.3163(7) 0.186(4) Uani 1 1 d . . .
H18A H 0.6721 0.5904 0.3485 0.279 Uiso 1 1 calc R . .
H18B H 0.6908 0.6345 0.2475 0.279 Uiso 1 1 calc R . .
H18C H 0.6995 0.7324 0.3370 0.279 Uiso 1 1 calc R . .
C19 C 0.7878(3) 0.5609(9) 0.1825(9) 0.162(4) Uani 1 1 d . . .
H19A H 0.7675 0.4775 0.1851 0.195 Uiso 1 1 calc R . .
H19B H 0.8236 0.5353 0.1749 0.195 Uiso 1 1 calc R . .
C20 C 0.7688(4) 0.6423(11) 0.1002(8) 0.198(5) Uani 1 1 d . . .
H20A H 0.7334 0.6675 0.1077 0.297 Uiso 1 1 calc R . .
H20B H 0.7709 0.5898 0.0418 0.297 Uiso 1 1 calc R . .
H20C H 0.7895 0.7236 0.0965 0.297 Uiso 1 1 calc R . .
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'
Co Co 0.3494 0.9721 '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'
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
O3 Co1 O3 116.6(2) . 2_755
O3 Co1 N1 112.19(15) . 2_755
O3 Co1 N1 97.31(15) 2_755 2_755
O3 Co1 N1 97.31(15) . .
O3 Co1 N1 112.19(15) 2_755 .
N1 Co1 N1 122.6(2) 2_755 .
C12 O3 Co1 125.1(3) . .
C1 O1 C5 120.4(5) . .
C10 N1 C8 120.7(4) . .
C10 N1 Co1 118.3(3) . .
C8 N1 Co1 120.9(3) . .
C14 N2 C19 121.2(6) . .
C14 N2 C17 123.5(6) . .
C19 N2 C17 114.1(6) . .
O2 C1 O1 117.5(7) . .
O2 C1 C2 126.4(7) . .
O1 C1 C2 116.0(6) . .
C3 C2 C1 125.9(7) . .
C3 C2 H2 117.1 . .
C1 C2 H2 117.1 . .
C2 C3 C4 117.0(6) . .
C2 C3 H3 121.5 . .
C4 C3 H3 121.5 . .
C5 C4 C3 121.0(5) . .
C5 C4 C9 117.5(5) . .
C3 C4 C9 121.5(5) . .
C6 C5 C4 124.6(5) . .
C6 C5 O1 115.7(5) . .
C4 C5 O1 119.7(5) . .
C5 C6 C7 116.8(6) . .
C5 C6 H6 121.6 . .
C7 C6 H6 121.6 . .
C6 C7 C8 122.8(5) . .
C6 C7 H7 118.6 . .
C8 C7 H7 118.6 . .
C9 C8 C7 118.5(5) . .
C9 C8 N1 124.5(5) . .
C7 C8 N1 116.9(5) . .
C8 C9 C4 119.6(5) . .
C8 C9 H9 120.2 . .
C4 C9 H9 120.2 . .
N1 C10 C11 128.6(5) . .
N1 C10 H10 115.7 . .
C11 C10 H10 115.7 . .
C12 C11 C10 125.8(4) . .
C12 C11 C16 116.8(5) . .
C10 C11 C16 117.3(5) . .
O3 C12 C13 117.9(5) . .
O3 C12 C11 123.3(4) . .
C13 C12 C11 118.7(5) . .
C14 C13 C12 124.1(5) . .
C14 C13 H13 118.0 . .
C12 C13 H13 118.0 . .
N2 C14 C13 122.3(6) . .
N2 C14 C15 121.2(6) . .
C13 C14 C15 116.5(5) . .
C16 C15 C14 121.0(5) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C15 C16 C11 122.8(5) . .
C15 C16 H16 118.6 . .
C11 C16 H16 118.6 . .
C18 C17 N2 109.1(8) . .
C18 C17 H17A 109.9 . .
N2 C17 H17A 109.9 . .
C18 C17 H17B 109.9 . .
N2 C17 H17B 109.9 . .
H17A C17 H17B 108.3 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N2 C19 C20 110.8(9) . .
N2 C19 H19A 109.5 . .
C20 C19 H19A 109.5 . .
N2 C19 H19B 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 108.1 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 1.889(3) .
Co1 O3 1.889(3) 2_755
Co1 N1 1.994(4) 2_755
Co1 N1 1.994(4) .
O3 C12 1.304(5) .
O1 C1 1.359(7) .
O1 C5 1.435(6) .
O2 C1 1.202(7) .
N1 C10 1.298(5) .
N1 C8 1.442(6) .
N2 C14 1.356(7) .
N2 C19 1.446(10) .
N2 C17 1.529(9) .
C1 C2 1.412(9) .
C2 C3 1.341(7) .
C2 H2 0.9300 .
C3 C4 1.391(6) .
C3 H3 0.9300 .
C4 C5 1.369(7) .
C4 C9 1.431(6) .
C5 C6 1.334(7) .
C6 C7 1.378(7) .
C6 H6 0.9300 .
C7 C8 1.397(7) .
C7 H7 0.9300 .
C8 C9 1.360(6) .
C9 H9 0.9300 .
C10 C11 1.412(6) .
C10 H10 0.9300 .
C11 C12 1.410(6) .
C11 C16 1.413(6) .
C12 C13 1.397(6) .
C13 C14 1.373(7) .
C13 H13 0.9300 .
C14 C15 1.409(7) .
C15 C16 1.355(7) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.350(10) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.447(11) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O3 Co1 O3 C12 106.0(4) 2_755 . . .
N1 Co1 O3 C12 -143.0(4) 2_755 . . .
N1 Co1 O3 C12 -13.3(4) . . . .
O3 Co1 N1 C10 9.7(4) . . . .
O3 Co1 N1 C10 -113.0(3) 2_755 . . .
N1 Co1 N1 C10 132.0(4) 2_755 . . .
O3 Co1 N1 C8 -173.6(3) . . . .
O3 Co1 N1 C8 63.7(3) 2_755 . . .
N1 Co1 N1 C8 -51.4(3) 2_755 . . .
C5 O1 C1 O2 -179.7(5) . . . .
C5 O1 C1 C2 -0.5(7) . . . .
O2 C1 C2 C3 178.9(5) . . . .
O1 C1 C2 C3 -0.2(9) . . . .
C1 C2 C3 C4 0.3(8) . . . .
C2 C3 C4 C5 0.3(7) . . . .
C2 C3 C4 C9 -179.4(4) . . . .
C3 C4 C5 C6 179.4(5) . . . .
C9 C4 C5 C6 -1.0(7) . . . .
C3 C4 C5 O1 -1.0(7) . . . .
C9 C4 C5 O1 178.7(4) . . . .
C1 O1 C5 C6 -179.2(5) . . . .
C1 O1 C5 C4 1.1(7) . . . .
C4 C5 C6 C7 0.7(8) . . . .
O1 C5 C6 C7 -179.0(4) . . . .
C5 C6 C7 C8 0.7(8) . . . .
C6 C7 C8 C9 -1.7(8) . . . .
C6 C7 C8 N1 178.7(4) . . . .
C10 N1 C8 C9 7.2(6) . . . .
Co1 N1 C8 C9 -169.4(3) . . . .
C10 N1 C8 C7 -173.3(4) . . . .
Co1 N1 C8 C7 10.1(5) . . . .
C7 C8 C9 C4 1.4(6) . . . .
N1 C8 C9 C4 -179.1(4) . . . .
C5 C4 C9 C8 -0.1(6) . . . .
C3 C4 C9 C8 179.5(4) . . . .
C8 N1 C10 C11 179.9(4) . . . .
Co1 N1 C10 C11 -3.5(6) . . . .
N1 C10 C11 C12 -3.7(8) . . . .
N1 C10 C11 C16 175.9(4) . . . .
Co1 O3 C12 C13 -170.1(3) . . . .
Co1 O3 C12 C11 10.0(7) . . . .
C10 C11 C12 O3 0.5(7) . . . .
C16 C11 C12 O3 -179.1(4) . . . .
C10 C11 C12 C13 -179.5(4) . . . .
C16 C11 C12 C13 1.0(7) . . . .
O3 C12 C13 C14 178.2(5) . . . .
C11 C12 C13 C14 -1.9(8) . . . .
C19 N2 C14 C13 -1.3(10) . . . .
C17 N2 C14 C13 165.8(6) . . . .
C19 N2 C14 C15 178.8(7) . . . .
C17 N2 C14 C15 -14.1(9) . . . .
C12 C13 C14 N2 -178.5(5) . . . .
C12 C13 C14 C15 1.4(8) . . . .
N2 C14 C15 C16 179.9(5) . . . .
C13 C14 C15 C16 0.0(8) . . . .
C14 C15 C16 C11 -0.9(8) . . . .
C12 C11 C16 C15 0.4(7) . . . .
C10 C11 C16 C15 -179.2(4) . . . .
C14 N2 C17 C18 102.7(8) . . . .
C19 N2 C17 C18 -89.4(9) . . . .
C14 N2 C19 C20 -79.5(9) . . . .
C17 N2 C19 C20 112.3(8) . . . .
