#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/82/7028283.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_7028283
loop_
_publ_author_name
'Ghorai, Samir'
'Mukherjee, Chandan'
_publ_section_title
;
 Effect of ligand substituent on the reactivity of Ni(II) complexes
 towards oxygen.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              394
_journal_page_last               397
_journal_paper_doi               10.1039/c3dt52072b
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C28 H34 N2 O2'
_chemical_formula_sum            'C28 H34 N2 O2'
_chemical_formula_weight         430.57
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.280(4)
_cell_angle_beta                 83.074(5)
_cell_angle_gamma                81.490(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5342(8)
_cell_length_b                   12.0945(10)
_cell_length_c                   12.3345(11)
_cell_measurement_temperature    296(2)
_cell_volume                     1243.03(19)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13117
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_recrystallization_method 'chloroform, ethanol'
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0499
_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)+(0.1050P)²+0.0800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                3052
_reflns_number_total             3931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52072b.txt
_cod_data_source_block           cm010-01
_cod_original_cell_volume        1243.03(18)
_cod_database_code               7028283
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C7 C 0.67577(16) 0.34153(14) 0.30363(14) 0.0349(4) Uani 1 1 d .
C12 C 0.61339(16) 0.35434(14) 0.20038(15) 0.0382(4) Uani 1 1 d .
C8 C 0.79404(17) 0.40439(16) 0.28610(16) 0.0440(4) Uani 1 1 d .
H8 H 0.8364 0.3967 0.3537 0.053 Uiso 1 1 calc R
C11 C 0.6718(2) 0.42767(16) 0.08488(16) 0.0497(5) Uani 1 1 d .
H11 H 0.6312 0.4354 0.0165 0.060 Uiso 1 1 calc R
C9 C 0.8490(2) 0.47789(18) 0.16945(19) 0.0551(5) Uani 1 1 d .
H9 H 0.9277 0.5197 0.1593 0.066 Uiso 1 1 calc R
C10 C 0.7895(2) 0.49018(18) 0.06829(19) 0.0588(5) Uani 1 1 d .
H10 H 0.8273 0.5396 -0.0102 0.071 Uiso 1 1 calc R
C14 C 0.55330(17) 0.10070(17) 0.19069(17) 0.0444(4) Uani 1 1 d .
H14 H 0.5367 0.1514 0.1083 0.053 Uiso 1 1 calc R
C15 C 0.60394(18) -0.03036(17) 0.23051(17) 0.0451(5) Uani 1 1 d .
C13 C 0.48759(18) 0.28519(16) 0.21339(17) 0.0452(5) Uani 1 1 d .
H13A H 0.4136 0.3011 0.2672 0.054 Uiso 1 1 calc R
H13B H 0.4496 0.3158 0.1338 0.054 Uiso 1 1 calc R
C20 C 0.62716(18) -0.11226(17) 0.35352(17) 0.0466(5) Uani 1 1 d .
C19 C 0.6799(2) -0.23630(19) 0.3886(2) 0.0670(6) Uani 1 1 d .
H19 H 0.6965 -0.2901 0.4704 0.080 Uiso 1 1 calc R
C16 C 0.6342(2) -0.0778(2) 0.1450(2) 0.0650(6) Uani 1 1 d .
H16 H 0.6196 -0.0248 0.0626 0.078 Uiso 1 1 calc R
C17 C 0.6852(3) -0.2016(2) 0.1815(2) 0.0772(7) Uani 1 1 d .
H17 H 0.7046 -0.2323 0.1241 0.093 Uiso 1 1 calc R
C18 C 0.7074(2) -0.2799(2) 0.3032(2) 0.0762(7) Uani 1 1 d .
H18 H 0.7416 -0.3636 0.3278 0.091 Uiso 1 1 calc R
C2 C 0.69893(17) 0.29707(15) 0.58453(15) 0.0398(4) Uani 1 1 d .
C6 C 0.76249(16) 0.09942(15) 0.57852(15) 0.0401(4) Uani 1 1 d .
H6 H 0.7576 0.0489 0.5411 0.048 Uiso 1 1 calc R
C3 C 0.77432(17) 0.25441(16) 0.68972(16) 0.0426(4) Uani 1 1 d .
C1 C 0.69528(16) 0.22122(16) 0.52831(15) 0.0384(4) Uani 1 1 d .
C5 C 0.83642(16) 0.05237(16) 0.68321(15) 0.0393(4) Uani 1 1 d .
C4 C 0.84046(17) 0.13239(16) 0.73540(16) 0.0432(4) Uani 1 1 d .
H4 H 0.8908 0.1020 0.8055 0.052 Uiso 1 1 calc R
C25 C 0.91352(17) -0.08111(16) 0.74192(17) 0.0473(5) Uani 1 1 d .
C28 C 0.8922(2) -0.1551(2) 0.6737(2) 0.0729(7) Uani 1 1 d .
H22A H 0.7925 -0.1589 0.6729 0.109 Uiso 1 1 calc R
H22B H 0.9390 -0.2386 0.7146 0.109 Uiso 1 1 calc R
H22C H 0.9318 -0.1140 0.5910 0.109 Uiso 1 1 calc R
C26 C 1.07270(19) -0.0746(2) 0.7410(2) 0.0717(7) Uani 1 1 d .
H23A H 1.1211 -0.1580 0.7744 0.108 Uiso 1 1 calc R
H23B H 1.0879 -0.0350 0.7898 0.108 Uiso 1 1 calc R
H23C H 1.1090 -0.0266 0.6582 0.108 Uiso 1 1 calc R
C27 C 0.8561(2) -0.1522(2) 0.8747(2) 0.0753(7) Uani 1 1 d .
H24A H 0.7570 -0.1600 0.8762 0.113 Uiso 1 1 calc R
H24B H 0.8679 -0.1069 0.9190 0.113 Uiso 1 1 calc R
H24C H 0.9073 -0.2343 0.9124 0.113 Uiso 1 1 calc R
C21 C 0.7824(2) 0.33861(19) 0.75115(18) 0.0565(5) Uani 1 1 d .
C24 C 0.8654(3) 0.2699(2) 0.8674(2) 0.0705(6) Uani 1 1 d .
H28A H 0.8213 0.1962 0.9243 0.106 Uiso 1 1 calc R
H28B H 0.8656 0.3244 0.9043 0.106 Uiso 1 1 calc R
H28C H 0.9614 0.2459 0.8466 0.106 Uiso 1 1 calc R
C23 C 0.6323(3) 0.3811(3) 0.7874(2) 0.0911(9) Uani 1 1 d .
H26A H 0.5796 0.4287 0.7153 0.137 Uiso 1 1 calc R
H26B H 0.6384 0.4324 0.8268 0.137 Uiso 1 1 calc R
H26C H 0.5851 0.3088 0.8429 0.137 Uiso 1 1 calc R
C22 C 0.8609(3) 0.4526(2) 0.6610(2) 0.0861(8) Uani 1 1 d .
H27A H 0.9569 0.4243 0.6448 0.129 Uiso 1 1 calc R
H27B H 0.8612 0.5084 0.6963 0.129 Uiso 1 1 calc R
H27C H 0.8133 0.4959 0.5856 0.129 Uiso 1 1 calc R
N1 N 0.61554(14) 0.26919(13) 0.42129(12) 0.0415(4) Uani 1 1 d .
H1N H 0.5288 0.2533 0.4294 0.050 Uiso 1 1 calc R
N2 N 0.53050(14) 0.14943(13) 0.26411(13) 0.0430(4) Uani 1 1 d .
O1 O 0.62874(14) 0.41612(11) 0.53374(12) 0.0549(4) Uani 1 1 d .
H1O H 0.5789 0.4239 0.4804 0.082 Uiso 1 1 calc R
O2 O 0.59932(15) -0.07315(12) 0.44130(11) 0.0576(4) Uani 1 1 d .
H2O H 0.5709 0.0019 0.4095 0.086 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'
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
C8 C7 N1 121.61(15)
C8 C7 C12 118.81(15)
N1 C7 C12 119.55(14)
C11 C12 C7 119.16(15)
C11 C12 C13 119.45(15)
C7 C12 C13 121.34(15)
C9 C8 C7 120.62(17)
C12 C11 C10 121.63(17)
C10 C9 C8 120.96(17)
C9 C10 C11 118.83(17)
N2 C14 C15 122.62(16)
C20 C15 C16 118.15(17)
C20 C15 C14 121.51(16)
C16 C15 C14 120.32(17)
N2 C13 C12 110.39(12)
O2 C20 C19 118.30(17)
O2 C20 C15 121.37(16)
C19 C20 C15 120.33(18)
C18 C19 C20 120.1(2)
C17 C16 C15 120.8(2)
C18 C17 C16 119.7(2)
C19 C18 C17 120.9(2)
O1 C2 C1 118.73(14)
O1 C2 C3 120.35(15)
C1 C2 C3 120.91(15)
C5 C6 C1 120.92(16)
C4 C3 C2 116.33(16)
C4 C3 C21 122.18(15)
C2 C3 C21 121.49(15)
C2 C1 C6 120.32(15)
C2 C1 N1 118.65(14)
C6 C1 N1 120.97(15)
C6 C5 C4 117.07(15)
C6 C5 C25 123.04(15)
C4 C5 C25 119.89(15)
C3 C4 C5 124.41(16)
C27 C25 C26 108.76(17)
C27 C25 C28 108.17(17)
C26 C25 C28 108.74(17)
C27 C25 C5 109.57(14)
C26 C25 C5 109.70(15)
C28 C25 C5 111.84(15)
C24 C21 C23 107.79(18)
C24 C21 C3 111.97(16)
C23 C21 C3 110.02(17)
C24 C21 C22 107.43(18)
C23 C21 C22 110.8(2)
C3 C21 C22 108.76(17)
C7 N1 C1 121.48(13)
C14 N2 C13 118.46(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C7 C8 1.392(2)
C7 N1 1.403(2)
C7 C12 1.404(2)
C12 C11 1.380(2)
C12 C13 1.513(2)
C8 C9 1.379(3)
C11 C10 1.387(3)
C9 C10 1.369(3)
C14 N2 1.275(2)
C14 C15 1.447(2)
C15 C20 1.396(3)
C15 C16 1.402(3)
C13 N2 1.470(2)
C20 O2 1.355(2)
C20 C19 1.384(3)
C19 C18 1.365(3)
C16 C17 1.376(3)
C17 C18 1.375(3)
C2 O1 1.3749(19)
C2 C1 1.389(2)
C2 C3 1.400(2)
C6 C5 1.380(2)
C6 C1 1.390(2)
C3 C4 1.389(2)
C3 C21 1.540(2)
C1 N1 1.434(2)
C5 C4 1.396(2)
C5 C25 1.536(2)
C25 C27 1.528(3)
C25 C26 1.530(2)
C25 C28 1.531(3)
C21 C24 1.531(3)
C21 C23 1.534(3)
C21 C22 1.541(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139163024
