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#$Date: 2021-03-06 08:34:38 +0200 (Sat, 06 Mar 2021) $
#$Revision: 262797 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/08/1560861.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_1560861
loop_
_publ_author_name
'Shiryaev, Alexey A.'
'Burkhanova, Tatyana M.'
'Mitoraj, Mariusz P.'
'Kukulka, Mercedes'
'Sagan, Filip'
'Mahmoudi, Ghodrat'
'Babashkina, Maria G.'
'Bolte, Michael'
'Safin, Damir A.'
_publ_section_title
;
 Supramolecular structures of NiII and CuII with the sterically demanding
 Schiff base dyes driven by cooperative action of preagostic and other
 non-covalent interactions
;
_journal_coeditor_code           ED5022SUP1
_journal_issue                   3
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252521000610
_journal_volume                  8
_journal_year                    2021
_chemical_formula_moiety         'C26 H32 N2 Ni O2'
_chemical_formula_sum            'C26 H32 N2 Ni O2'
_chemical_formula_weight         463.24
_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
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                98.709(8)
_cell_angle_beta                 101.800(8)
_cell_angle_gamma                104.300(8)
_cell_formula_units_Z            1
_cell_length_a                   6.4256(6)
_cell_length_b                   7.7129(8)
_cell_length_c                   11.9856(11)
_cell_measurement_reflns_used    6716
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      3.4
_cell_volume                     550.52(10)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6716
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.567
_diffrn_reflns_theta_min         3.555
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       needle
_exptl_crystal_F_000             246
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0496
_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)+(0.0456P)²+0.4632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2282
_reflns_number_total             2530
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ed5022.cif
_cod_data_source_block           ba37
_cod_database_code               1560861
_shelx_shelxl_version_number     2016/6
_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   0.868
_shelx_estimated_absorpt_t_max   0.948
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
Ni1 Ni 0.500000 0.000000 0.500000 0.01432(15) Uani 1 2 d S . P . .
O1 O 0.6307(3) 0.1097(3) 0.65492(15) 0.0203(4) Uani 1 1 d . . . . .
N1 N 0.2904(3) 0.1441(3) 0.49251(18) 0.0155(4) Uani 1 1 d . . . . .
C1 C 0.5253(4) 0.1577(3) 0.7319(2) 0.0171(5) Uani 1 1 d . . . . .
C2 C 0.3233(4) 0.2021(3) 0.7014(2) 0.0165(5) Uani 1 1 d . . . . .
C3 C 0.2208(5) 0.2567(4) 0.7883(2) 0.0205(5) Uani 1 1 d . . . . .
H3 H 0.085866 0.287318 0.766718 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3133(5) 0.2664(4) 0.9042(2) 0.0243(6) Uani 1 1 d . . . . .
H4 H 0.241786 0.301213 0.962260 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5140(5) 0.2243(4) 0.9351(2) 0.0257(6) Uani 1 1 d . . . . .
H5 H 0.578808 0.231165 1.014944 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6196(5) 0.1731(4) 0.8520(2) 0.0214(5) Uani 1 1 d . . . . .
H6 H 0.757471 0.147864 0.875503 0.026 Uiso 1 1 calc R U . . .
C7 C 0.2294(4) 0.2071(4) 0.5825(2) 0.0176(5) Uani 1 1 d . . . . .
H7 H 0.111941 0.261894 0.569098 0.021 Uiso 1 1 calc R U . . .
C11 C 0.1926(4) 0.1818(3) 0.3777(2) 0.0154(5) Uani 1 1 d . . . . .
H11 H 0.133518 0.061517 0.320583 0.018 Uiso 1 1 calc R U . . .
C12 C 0.3786(4) 0.3001(4) 0.3363(2) 0.0184(5) Uani 1 1 d . . . . .
H12A H 0.437566 0.422888 0.388676 0.022 Uiso 1 1 calc R U . . .
H12B H 0.501395 0.243200 0.339287 0.022 Uiso 1 1 calc R U . . .
C13 C 0.2900(4) 0.3187(4) 0.2113(2) 0.0200(5) Uani 1 1 d . . . . .
H13A H 0.409289 0.400931 0.187100 0.024 Uiso 1 1 calc R U . . .
H13B H 0.245548 0.197171 0.158014 0.024 Uiso 1 1 calc R U . . .
C14 C 0.0920(5) 0.3951(4) 0.2014(2) 0.0225(6) Uani 1 1 d . . . . .
H14A H 0.031322 0.396099 0.118714 0.027 Uiso 1 1 calc R U . . .
H14B H 0.140967 0.522984 0.246550 0.027 Uiso 1 1 calc R U . . .
C15 C -0.0894(4) 0.2813(4) 0.2469(2) 0.0212(5) Uani 1 1 d . . . . .
H15A H -0.149750 0.156901 0.196641 0.025 Uiso 1 1 calc R U . . .
H15B H -0.212071 0.338404 0.243609 0.025 Uiso 1 1 calc R U . . .
C16 C 0.0019(4) 0.2676(4) 0.3732(2) 0.0184(5) Uani 1 1 d . . . . .
H16A H 0.055281 0.391122 0.424659 0.022 Uiso 1 1 calc R U . . .
H16B H -0.117102 0.191427 0.400809 0.022 Uiso 1 1 calc R U . . .
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'
Ni Ni 0.3393 1.1124 '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
_geom_angle_publ_flag
O1 Ni1 O1 180.0 . 2_656 ?
O1 Ni1 N1 91.30(9) . . ?
O1 Ni1 N1 88.71(9) 2_656 . ?
O1 Ni1 N1 88.70(9) . 2_656 ?
O1 Ni1 N1 91.30(9) 2_656 2_656 ?
N1 Ni1 N1 180.00(9) . 2_656 ?
C1 O1 Ni1 125.28(16) . . ?
C7 N1 C11 118.2(2) . . ?
C7 N1 Ni1 122.77(17) . . ?
C11 N1 Ni1 119.00(16) . . ?
O1 C1 C2 123.0(2) . . ?
O1 C1 C6 119.4(2) . . ?
C2 C1 C6 117.5(2) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 C7 119.0(2) . . ?
C1 C2 C7 120.5(2) . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
N1 C7 C2 125.9(2) . . ?
N1 C7 H7 117.1 . . ?
C2 C7 H7 117.1 . . ?
N1 C11 C16 116.5(2) . . ?
N1 C11 C12 108.76(19) . . ?
C16 C11 C12 110.2(2) . . ?
N1 C11 H11 107.0 . . ?
C16 C11 H11 107.0 . . ?
C12 C11 H11 107.0 . . ?
C13 C12 C11 110.1(2) . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 111.3(2) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 111.4(2) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 110.9(2) . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.0 . . ?
C11 C16 C15 109.1(2) . . ?
C11 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C11 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
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
Ni1 O1 1.8451(18) . ?
Ni1 O1 1.8451(18) 2_656 ?
Ni1 N1 1.943(2) . ?
Ni1 N1 1.943(2) 2_656 ?
O1 C1 1.313(3) . ?
N1 C7 1.288(3) . ?
N1 C11 1.494(3) . ?
C1 C2 1.414(4) . ?
C1 C6 1.417(4) . ?
C2 C3 1.407(4) . ?
C2 C7 1.440(3) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C11 C16 1.526(3) . ?
C11 C12 1.533(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.532(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.520(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.526(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.536(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
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
_geom_torsion_publ_flag
N1 Ni1 O1 C1 36.5(2) . . . . ?
N1 Ni1 O1 C1 -143.5(2) 2_656 . . . ?
Ni1 O1 C1 C2 -26.8(3) . . . . ?
Ni1 O1 C1 C6 155.64(19) . . . . ?
O1 C1 C2 C3 -178.5(2) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
O1 C1 C2 C7 -3.8(4) . . . . ?
C6 C1 C2 C7 173.8(2) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C7 C2 C3 C4 -175.4(2) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C5 C6 C1 -1.4(4) . . . . ?
O1 C1 C6 C5 179.6(2) . . . . ?
C2 C1 C6 C5 1.9(4) . . . . ?
C11 N1 C7 C2 -172.7(2) . . . . ?
Ni1 N1 C7 C2 8.2(4) . . . . ?
C3 C2 C7 N1 -172.4(2) . . . . ?
C1 C2 C7 N1 12.8(4) . . . . ?
C7 N1 C11 C16 -8.9(3) . . . . ?
Ni1 N1 C11 C16 170.21(17) . . . . ?
C7 N1 C11 C12 116.3(2) . . . . ?
Ni1 N1 C11 C12 -64.6(2) . . . . ?
N1 C11 C12 C13 172.1(2) . . . . ?
C16 C11 C12 C13 -59.1(3) . . . . ?
C11 C12 C13 C14 55.9(3) . . . . ?
C12 C13 C14 C15 -54.5(3) . . . . ?
C13 C14 C15 C16 55.9(3) . . . . ?
N1 C11 C16 C15 -175.4(2) . . . . ?
C12 C11 C16 C15 60.2(3) . . . . ?
C14 C15 C16 C11 -58.4(3) . . . . ?
