Crystal structure of bis{[(cyclohexylimino)(phenylimino)-l5-(methyl)diethylazane-κ 2 N:N′]-(ethyl)-zinc(II)]}, C38H62N6Zn2
Han, Hong-Fei; Li, Hao-Yang; Wang, Song; Wei, Xue-Hong; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 907–909; doi:10.1515/ncrs-2023-0267

data_8107597
_publ_section_title
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 Crystal structure of
 bis{[(cyclohexylimino)(phenylimino)-l5-(methyl)diethylazane-\k 2
 N:N&#x2032;]-(ethyl)-zinc(II)]}, C38H62N6Zn2
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_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur 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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0253P)^2^+0.4955P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.664
_shelx_estimated_absorpt_t_max   0.701
_shelx_res_checksum              25825
_shelx_hkl_checksum              94253
_publcif_funding_html
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