Spodium, halogen and hydrogen bonds in the reactivity of bis(2,4-bis(trichloromethyl)-1,3,5-triazapentadienato)-Zn(ii)
Garazade, Ismayil M.; Gurbanov, Atash V.; Gomila, Rosa M.; Frontera, Antonio; Nunes, Ana V. M.; Mahmudov, Kamran T.; Pombeiro, Armando J. L.; New Journal of Chemistry 47 (2023) 15856–15861; doi:10.1039/D3NJ02994H

data_7062626
_publ_section_title
;
 Spodium, halogen and hydrogen bonds in the reactivity of
 bis(2,4-bis(trichloromethyl)-1,3,5-triazapentadienato)-Zn(ii)
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15856
_journal_page_last               15861
_journal_paper_doi               10.1039/D3NJ02994H
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C18 H12 Cl12 N8 Zn, 2(C3 H7 N O)'
_chemical_formula_sum            'C24 H26 Cl12 N10 O2 Zn'
_chemical_formula_weight         977.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-03-30 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.803(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.7000(12)
_cell_length_b                   11.8120(6)
_cell_length_c                   17.6378(18)
_cell_measurement_reflns_used    4933
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.51
_cell_volume                     3783.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18656
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_min         2.057
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0277P)^2^+3.5989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3051
_reflns_number_total             3834
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02994h2.cif
_cod_data_source_block           2CAD_A
_cod_depositor_comments
'Adding full bibliography for 7062625--7062628.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062626
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.607
_shelx_estimated_absorpt_t_max   0.673
_shelx_res_checksum              67518