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#$Date: 2022-11-28 12:33:18 +0200 (Mon, 28 Nov 2022) $
#$Revision: 279609 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/62/8106288.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_8106288
loop_
_publ_author_name
'Li, Peng-Peng'
'Li, Qing-Lin'
'Ma, Jin-Xia'
'Zhao, Ji-Xing'
'Zhao, Li'
_publ_section_title
;
 Crystal structure of
 bis{4-methyl-2-((E)-((4-((E)-1-(ethoxyimino)ethyl)phenyl)imino)methyl)phenolato-κ2
 N,O)}copper(II), C36H38CuN4O4
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              763
_journal_page_last               765
_journal_paper_doi               10.1515/ncrs-2017-0378
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C36 H38 Cu N4 O4'
_chemical_formula_weight         654.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                100.170(7)
_cell_angle_beta                 103.421(7)
_cell_angle_gamma                95.055(8)
_cell_formula_units_Z            1
_cell_length_a                   8.492(2)
_cell_length_b                   9.574(2)
_cell_length_c                   10.512(2)
_cell_measurement_reflns_used    2821
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.49
_cell_volume                     810.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5943
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.181
_exptl_absorpt_coefficient_mu    0.719
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       block
_exptl_crystal_F_000             343
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0626P)²+0.2424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1193
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2452
_reflns_number_total             2842
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0378_suppl.cif
_cod_data_source_block           0m_a
_cod_database_code               8106288
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.858
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3023(5) 1.0995(4) -0.0563(3) 0.0682(10) Uani 1 1 d . . . . .
H1A H 0.3946 1.1730 -0.0323 0.102 Uiso 1 1 calc R U . . .
H1B H 0.2239 1.1155 -0.1324 0.102 Uiso 1 1 calc R U . . .
H1C H 0.3378 1.0077 -0.0779 0.102 Uiso 1 1 calc R U . . .
C2 C 0.2243(4) 1.1027(3) 0.0603(3) 0.0474(7) Uani 1 1 d . . . . .
C3 C 0.1139(4) 1.1972(3) 0.0823(3) 0.0518(8) Uani 1 1 d . . . . .
H3 H 0.0888 1.2597 0.0244 0.062 Uiso 1 1 calc R U . . .
C4 C 0.0404(4) 1.2023(3) 0.1858(3) 0.0528(8) Uani 1 1 d . . . . .
H4 H -0.0311 1.2690 0.1972 0.063 Uiso 1 1 calc R U . . .
C5 C 0.0711(4) 1.1083(3) 0.2752(3) 0.0417(7) Uani 1 1 d . . . . .
C6 C 0.1835(3) 1.0115(3) 0.2549(3) 0.0382(6) Uani 1 1 d . . . . .
C7 C 0.2581(4) 1.0118(3) 0.1470(3) 0.0449(7) Uani 1 1 d . . . . .
H7 H 0.3325 0.9481 0.1350 0.054 Uiso 1 1 calc R U . . .
C8 C 0.2236(4) 0.9094(3) 0.3370(3) 0.0416(7) Uani 1 1 d . . . . .
H8 H 0.3002 0.8513 0.3164 0.050 Uiso 1 1 calc R U . . .
C9 C 0.2274(3) 0.7736(3) 0.4981(3) 0.0381(6) Uani 1 1 d . . . . .
C10 C 0.1622(4) 0.6345(3) 0.4439(3) 0.0578(9) Uani 1 1 d . . . . .
H10 H 0.0746 0.6134 0.3685 0.069 Uiso 1 1 calc R U . . .
C11 C 0.2253(4) 0.5241(3) 0.5000(3) 0.0561(9) Uani 1 1 d . . . . .
H11 H 0.1792 0.4301 0.4613 0.067 Uiso 1 1 calc R U . . .
C12 C 0.3542(3) 0.5505(3) 0.6114(3) 0.0376(6) Uani 1 1 d . . . . .
C13 C 0.4167(4) 0.6922(3) 0.6662(3) 0.0608(9) Uani 1 1 d . . . . .
H13 H 0.5033 0.7140 0.7423 0.073 Uiso 1 1 calc R U . . .
C14 C 0.3539(4) 0.8020(3) 0.6109(3) 0.0608(9) Uani 1 1 d . . . . .
H14 H 0.3979 0.8963 0.6505 0.073 Uiso 1 1 calc R U . . .
C15 C 0.4236(4) 0.4331(3) 0.6710(3) 0.0402(6) Uani 1 1 d . . . . .
C16 C 0.3409(5) 0.2817(3) 0.6212(4) 0.0665(10) Uani 1 1 d . . . . .
H16A H 0.3596 0.2448 0.5357 0.100 Uiso 1 1 calc R U . . .
H16B H 0.2256 0.2796 0.6127 0.100 Uiso 1 1 calc R U . . .
H16C H 0.3846 0.2240 0.6834 0.100 Uiso 1 1 calc R U . . .
C17 C 0.7637(4) 0.4035(4) 0.9170(3) 0.0637(9) Uani 1 1 d . . . . .
H17A H 0.8278 0.4736 0.8866 0.076 Uiso 1 1 calc R U . . .
H17B H 0.8258 0.3244 0.9287 0.076 Uiso 1 1 calc R U . . .
C18 C 0.7362(5) 0.4694(5) 1.0464(4) 0.0789(12) Uani 1 1 d . . . . .
H18A H 0.6806 0.5514 1.0364 0.118 Uiso 1 1 calc R U . . .
H18B H 0.8394 0.4986 1.1111 0.118 Uiso 1 1 calc R U . . .
H18C H 0.6707 0.4010 1.0759 0.118 Uiso 1 1 calc R U . . .
Cu1 Cu 0.0000 1.0000 0.5000 0.03844(19) Uani 1 2 d S . P . .
N1 N 0.1657(3) 0.8878(2) 0.4372(2) 0.0388(5) Uani 1 1 d . . . . .
N2 N 0.5538(3) 0.4700(3) 0.7656(2) 0.0494(6) Uani 1 1 d . . . . .
O1 O -0.0041(3) 1.1145(2) 0.3714(2) 0.0537(6) Uani 1 1 d . . . . .
O2 O 0.6117(3) 0.3517(2) 0.8164(2) 0.0570(6) Uani 1 1 d . . . . .
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'
Cu Cu 0.3201 1.2651 '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
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C7 C2 C3 117.1(3) . .
C7 C2 C1 121.6(3) . .
C3 C2 C1 121.2(3) . .
C4 C3 C2 122.8(3) . .
C4 C3 H3 118.6 . .
C2 C3 H3 118.6 . .
C3 C4 C5 121.2(3) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
O1 C5 C4 119.4(3) . .
O1 C5 C6 123.6(3) . .
C4 C5 C6 117.0(3) . .
C5 C6 C7 119.6(3) . .
C5 C6 C8 122.6(3) . .
C7 C6 C8 117.8(3) . .
C2 C7 C6 122.3(3) . .
C2 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
N1 C8 C6 127.7(3) . .
N1 C8 H8 116.1 . .
C6 C8 H8 116.1 . .
C10 C9 C14 118.5(3) . .
C10 C9 N1 120.6(3) . .
C14 C9 N1 120.8(2) . .
C9 C10 C11 120.6(3) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C12 C11 C10 121.6(3) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C11 C12 C13 116.9(3) . .
C11 C12 C15 121.9(3) . .
C13 C12 C15 121.2(3) . .
C14 C13 C12 121.6(3) . .
C14 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
C9 C14 C13 120.7(3) . .
C9 C14 H14 119.7 . .
C13 C14 H14 119.6 . .
N2 C15 C12 116.0(3) . .
N2 C15 C16 123.6(3) . .
C12 C15 C16 120.3(3) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O2 C17 C18 112.1(3) . .
O2 C17 H17A 109.2 . .
C18 C17 H17A 109.2 . .
O2 C17 H17B 109.2 . .
C18 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
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 . .
O1 Cu1 O1 180.0 . 2_576
O1 Cu1 N1 92.52(9) . .
O1 Cu1 N1 87.48(9) 2_576 .
O1 Cu1 N1 87.48(9) . 2_576
O1 Cu1 N1 92.52(9) 2_576 2_576
N1 Cu1 N1 180.0 . 2_576
C8 N1 C9 114.5(2) . .
C8 N1 Cu1 123.27(19) . .
C9 N1 Cu1 122.23(17) . .
C15 N2 O2 112.3(2) . .
C5 O1 Cu1 130.19(19) . .
N2 O2 C17 107.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.520(4) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C7 1.369(4) .
C2 C3 1.388(5) .
C3 C4 1.370(4) .
C3 H3 0.9300 .
C4 C5 1.410(4) .
C4 H4 0.9300 .
C5 O1 1.311(3) .
C5 C6 1.414(4) .
C6 C7 1.422(4) .
C6 C8 1.427(4) .
C7 H7 0.9300 .
C8 N1 1.301(4) .
C8 H8 0.9300 .
C9 C10 1.364(4) .
C9 C14 1.370(4) .
C9 N1 1.440(3) .
C10 C11 1.387(4) .
C10 H10 0.9300 .
C11 C12 1.373(4) .
C11 H11 0.9300 .
C12 C13 1.382(4) .
C12 C15 1.482(4) .
C13 C14 1.378(4) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 N2 1.278(4) .
C15 C16 1.500(4) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 O2 1.449(4) .
C17 C18 1.474(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
Cu1 O1 1.881(2) .
Cu1 O1 1.881(2) 2_576
Cu1 N1 2.004(2) .
Cu1 N1 2.004(2) 2_576
N2 O2 1.414(3) .
