Synthesis, characterization, photoluminescence, anti-tumor activity, DFT calculations and molecular docking with proteins of zinc(ii) halogen substituted terpyridine compounds.
Liang, Xing; Jiang, Jinzhang; Xue, Xingyong; Huang, Ling; Ding, Xuanxuan; Nong, Dongmei; Chen, Hailan; Pan, Lixia; Ma, Zhen; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10488–10504; doi:10.1039/c8dt04924f

data_7700143
_publ_section_title
;
 Synthesis, characterization, photoluminescence, anti-tumor activity, DFT
 calculations and molecular docking with proteins of zinc(ii) halogen
 substituted terpyridine compounds.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10488
_journal_page_last               10504
_journal_paper_doi               10.1039/c8dt04924f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C21 H14 F I2 N3 Zn'
_chemical_formula_sum            'C21 H14 F I2 N3 Zn'
_chemical_formula_weight         646.52
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-08-16 deposited with the CCDC.    2019-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   14.0571(4)
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_cell_length_c                   19.6740(6)
_cell_measurement_reflns_used    29460
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.632
_cell_measurement_theta_min      2.898
_cell_volume                     4122.84(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL2016 and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL2016 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.3818
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29460
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.899
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_diffrn_reflns_theta_min         2.898
_diffrn_source                   'SuperNova (Mo) X-ray Source'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.48
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_refine_diff_density_min         -0.749
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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_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+5.1739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4410
_reflns_number_total             5231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04924f2.cif
_cod_data_source_block           D_CCDC4
_cod_depositor_comments
;
Adding full bibliography for 7700139--7700145.cif.

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C84 H56 F4 I8 N12 Zn4'
_cod_original_formula_sum        'C84 H56 F4 I8 N12 Zn4'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     2586.08
_cod_database_code               7700143
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              41906