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_7062628
_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         'C14 H10 Cl12 N10 Zn2'
_chemical_formula_sum            'C14 H10 Cl12 N10 Zn2'
_chemical_formula_weight         874.46
_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   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.
;
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_cell_measurement_reflns_used    9839
_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      2.55
_cell_volume                     1487.04(18)
_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.980
_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  0.0286
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.979
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_point_group_measured_fraction_full 0.979
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_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_min         2.109
_exptl_absorpt_coefficient_mu    2.719
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       prism
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5954
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_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0290P)^2^+3.1807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5252
_reflns_number_total             5954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02994h2.cif
_cod_data_source_block           3_A
_cod_depositor_comments
'Adding full bibliography for 7062625--7062628.cif.'
_cod_database_code               7062628
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.527
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_shelx_res_checksum              99351