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#$Date: 2023-10-11 10:17:29 +0300 (Wed, 11 Oct 2023) $
#$Revision: 286899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/75/8107597.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_8107597
loop_
_publ_author_name
'Han, Hong-Fei'
'Li, Hao-Yang'
'Wang, Song'
'Wei, Xue-Hong'
_publ_section_title
;
 Crystal structure of
 bis{[(cyclohexylimino)(phenylimino)-l5-(methyl)diethylazane-κ 2
 N:N′]-(ethyl)-zinc(II)]}, C38H62N6Zn2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              907
_journal_page_last               909
_journal_paper_doi               10.1515/ncrs-2023-0267
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C38 H62 N6 Zn2'
_chemical_formula_sum            'C38 H62 N6 Zn2'
_chemical_formula_weight         733.67
_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                107.6980(10)
_cell_angle_beta                 113.5840(10)
_cell_angle_gamma                97.2290(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5907(4)
_cell_length_b                   10.6743(4)
_cell_length_c                   11.2593(4)
_cell_measurement_reflns_used    7375
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      3.26
_cell_volume                     965.12(7)
_computing_cell_refinement       'Bruker SAINT[2]'
_computing_data_collection       'Bruker APEX2[2]'
_computing_data_reduction        'Bruker SAINT[2]'
_computing_molecular_graphics
;
DIAMOND [4]
;
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-2014/7[1]
_computing_structure_solution    'SHELXL-2014/7 [1]'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7251
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         3.259
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.7008
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs[3]
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0253P)²+0.4955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0577
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3149
_reflns_number_total             3331
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0267_suppl_001.cif
_cod_data_source_block           2_a
_cod_original_cell_volume        965.12(6)
_cod_database_code               8107597
_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   0.664
_shelx_estimated_absorpt_t_max   0.701
_publcif_funding_html
;
;
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
Zn1 Zn 0.60539(2) 0.40972(2) 0.51052(2) 0.01920(7) Uani 1 1 d . . . . .
N1 N 0.44183(15) 0.46831(13) 0.33300(13) 0.0178(3) Uani 1 1 d . . . . .
N2 N 0.39439(15) 0.26901(13) 0.35955(13) 0.0196(3) Uani 1 1 d . . . . .
N3 N 0.23948(16) 0.27281(14) 0.13577(14) 0.0244(3) Uani 1 1 d . . . . .
C1 C 0.48522(18) 0.53042(16) 0.24683(16) 0.0199(3) Uani 1 1 d . . . . .
H1 H 0.4233 0.4662 0.1458 0.024 Uiso 1 1 calc R U . . .
C2 C 0.4477(2) 0.66790(17) 0.26216(18) 0.0254(4) Uani 1 1 d . . . . .
H2A H 0.4998 0.7290 0.3631 0.031 Uiso 1 1 calc R U . . .
H2B H 0.3317 0.6526 0.2258 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5038(2) 0.73836(19) 0.1827(2) 0.0331(4) Uani 1 1 d . . . . .
H3A H 0.4438 0.6821 0.0804 0.040 Uiso 1 1 calc R U . . .
H3B H 0.4824 0.8288 0.1995 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6803(2) 0.75754(19) 0.2307(2) 0.0365(4) Uani 1 1 d . . . . .
H4A H 0.7409 0.8206 0.3310 0.044 Uiso 1 1 calc R U . . .
H4B H 0.7130 0.7993 0.1751 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7179(2) 0.6208(2) 0.21221(19) 0.0327(4) Uani 1 1 d . . . . .
H5A H 0.8337 0.6360 0.2481 0.039 Uiso 1 1 calc R U . . .
H5B H 0.6651 0.5608 0.1109 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6616(2) 0.54984(18) 0.29112(18) 0.0266(4) Uani 1 1 d . . . . .
H6A H 0.6825 0.4592 0.2731 0.032 Uiso 1 1 calc R U . . .
H6B H 0.7232 0.6053 0.3935 0.032 Uiso 1 1 calc R U . . .
C7 C 0.35327(18) 0.33511(15) 0.27347(16) 0.0182(3) Uani 1 1 d . . . . .
C8 C 0.28979(18) 0.15661(15) 0.34987(15) 0.0195(3) Uani 1 1 d . . . . .
C9 C 0.3447(2) 0.04614(17) 0.37047(18) 0.0261(4) Uani 1 1 d . . . . .
H9 H 0.4483 0.0444 0.3831 0.031 Uiso 1 1 calc R U . . .
C10 C 0.2494(2) -0.06100(18) 0.3727(2) 0.0316(4) Uani 1 1 d . . . . .
H10 H 0.2886 -0.1354 0.3872 0.038 Uiso 1 1 calc R U . . .
C11 C 0.0981(2) -0.06112(18) 0.35419(19) 0.0310(4) Uani 1 1 d . . . . .
H11 H 0.0330 -0.1351 0.3553 0.037 Uiso 1 1 calc R U . . .
C12 C 0.0425(2) 0.04837(17) 0.33387(17) 0.0268(4) Uani 1 1 d . . . . .
H12 H -0.0613 0.0494 0.3213 0.032 Uiso 1 1 calc R U . . .
C13 C 0.13690(19) 0.15602(17) 0.33178(17) 0.0230(3) Uani 1 1 d . . . . .
H13 H 0.0973 0.2304 0.3179 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1342(2) 0.34620(19) 0.06832(19) 0.0327(4) Uani 1 1 d . . . . .
H14A H 0.1373 0.3382 -0.0205 0.039 Uiso 1 1 calc R U . . .
H14B H 0.1743 0.4447 0.1309 0.039 Uiso 1 1 calc R U . . .
C15 C -0.0364(2) 0.2925(2) 0.0362(2) 0.0488(5) Uani 1 1 d . . . . .
H15A H -0.0785 0.1961 -0.0290 0.073 Uiso 1 1 calc R U . . .
H15B H -0.1003 0.3463 -0.0068 0.073 Uiso 1 1 calc R U . . .
H15C H -0.0406 0.3004 0.1237 0.073 Uiso 1 1 calc R U . . .
C16 C 0.2077(2) 0.12696(18) 0.05327(18) 0.0330(4) Uani 1 1 d . . . . .
H16A H 0.1322 0.1052 -0.0460 0.040 Uiso 1 1 calc R U . . .
H16B H 0.1564 0.0714 0.0887 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3547(3) 0.0867(2) 0.0590(2) 0.0462(5) Uani 1 1 d . . . . .
H17A H 0.4088 0.1439 0.0279 0.069 Uiso 1 1 calc R U . . .
H17B H 0.3249 -0.0099 -0.0029 0.069 Uiso 1 1 calc R U . . .
H17C H 0.4260 0.0999 0.1558 0.069 Uiso 1 1 calc R U . . .
C18 C 0.8251(2) 0.40070(19) 0.5614(2) 0.0302(4) Uani 1 1 d . . . . .
H18A H 0.8913 0.4925 0.5857 0.036 Uiso 1 1 calc R U . . .
H18B H 0.8652 0.3804 0.6472 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8492(3) 0.2964(2) 0.4505(2) 0.0460(5) Uani 1 1 d . . . . .
H19A H 0.7856 0.2044 0.4259 0.069 Uiso 1 1 calc R U . . .
H19B H 0.9616 0.2994 0.4875 0.069 Uiso 1 1 calc R U . . .
H19C H 0.8158 0.3179 0.3664 0.069 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
C18 Zn1 N2 130.37(7) . .
C18 Zn1 N1 118.54(7) . 2_666
N2 Zn1 N1 106.17(5) . 2_666
C18 Zn1 N1 128.14(6) . .
N2 Zn1 N1 61.94(5) . .
N1 Zn1 N1 95.97(4) 2_666 .
C18 Zn1 Zn1 145.31(5) . 2_666
N2 Zn1 Zn1 80.19(4) . 2_666
N1 Zn1 Zn1 51.09(3) 2_666 2_666
N1 Zn1 Zn1 44.89(3) . 2_666
C7 N1 C1 119.79(12) . .
C7 N1 Zn1 112.34(10) . 2_666
C1 N1 Zn1 118.96(9) . 2_666
C7 N1 Zn1 85.13(9) . .
C1 N1 Zn1 128.00(9) . .
Zn1 N1 Zn1 84.03(4) 2_666 .
C7 N2 C8 124.08(13) . .
C7 N2 Zn1 97.61(9) . .
C8 N2 Zn1 136.31(10) . .
C7 N3 C14 121.13(14) . .
C7 N3 C16 121.60(14) . .
C14 N3 C16 117.05(13) . .
N1 C1 C6 109.09(12) . .
N1 C1 C2 111.68(13) . .
C6 C1 C2 110.05(13) . .
N1 C1 H1 108.7 . .
C6 C1 H1 108.7 . .
C2 C1 H1 108.7 . .
C1 C2 C3 112.14(14) . .
C1 C2 H2A 109.2 . .
C3 C2 H2A 109.2 . .
C1 C2 H2B 109.2 . .
C3 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
C4 C3 C2 110.82(15) . .
C4 C3 H3A 109.5 . .
C2 C3 H3A 109.5 . .
C4 C3 H3B 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
C3 C4 C5 110.68(15) . .
C3 C4 H4A 109.5 . .
C5 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
C5 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
C4 C5 C6 111.00(15) . .
C4 C5 H5A 109.4 . .
C6 C5 H5A 109.4 . .
C4 C5 H5B 109.4 . .
C6 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
C1 C6 C5 112.31(14) . .
C1 C6 H6A 109.1 . .
C5 C6 H6A 109.1 . .
C1 C6 H6B 109.1 . .
C5 C6 H6B 109.1 . .
H6A C6 H6B 107.9 . .
N2 C7 N1 113.54(13) . .
N2 C7 N3 123.15(14) . .
N1 C7 N3 123.20(14) . .
C9 C8 C13 118.26(14) . .
C9 C8 N2 119.00(14) . .
C13 C8 N2 122.53(14) . .
C10 C9 C8 120.60(16) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C9 C10 C11 120.81(16) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C10 C11 C12 119.04(16) . .
C10 C11 H11 120.5 . .
C12 C11 H11 120.5 . .
C13 C12 C11 120.60(16) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C8 120.70(15) . .
C12 C13 H13 119.7 . .
C8 C13 H13 119.7 . .
N3 C14 C15 113.17(15) . .
N3 C14 H14A 108.9 . .
C15 C14 H14A 108.9 . .
N3 C14 H14B 108.9 . .
C15 C14 H14B 108.9 . .
H14A C14 H14B 107.8 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N3 C16 C17 113.43(16) . .
N3 C16 H16A 108.9 . .
C17 C16 H16A 108.9 . .
N3 C16 H16B 108.9 . .
C17 C16 H16B 108.9 . .
H16A C16 H16B 107.7 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 Zn1 116.43(13) . .
C19 C18 H18A 108.2 . .
Zn1 C18 H18A 108.2 . .
C19 C18 H18B 108.2 . .
Zn1 C18 H18B 108.2 . .
H18A C18 H18B 107.3 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 C18 1.9739(17) .
Zn1 N2 2.0422(13) .
Zn1 N1 2.0968(12) 2_666
Zn1 N1 2.3119(12) .
Zn1 Zn1 2.9550(4) 2_666
N1 C7 1.3613(19) .
N1 C1 1.4829(19) .
N1 Zn1 2.0968(12) 2_666
N2 C7 1.331(2) .
N2 C8 1.4099(19) .
N3 C7 1.369(2) .
N3 C14 1.469(2) .
N3 C16 1.468(2) .
C1 C6 1.525(2) .
C1 C2 1.530(2) .
C1 H1 1.0000 .
C2 C3 1.533(2) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.521(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.521(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.531(2) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C8 C9 1.395(2) .
C8 C13 1.396(2) .
C9 C10 1.384(2) .
C9 H9 0.9500 .
C10 C11 1.381(3) .
C10 H10 0.9500 .
C11 C12 1.387(3) .
C11 H11 0.9500 .
C12 C13 1.383(2) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.517(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.508(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.518(3) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
