Synthesis, crystal structures and antiproliferative activities of a new indole-containing dipyridylmethanone hydrazone Schiff base and its cadmium(II) complex.
Zhang, Qing; Wang, Zi Quan; Xing, Dian Xiang; Wang, Shou Juan; Tan, Xue Jie; Acta crystallographica. Section C, Structural chemistry 80 (2024) 748–760; doi:10.1107/S2053229624010167

data_2312667
_publ_section_title
;
 Synthesis, crystal structures and antiproliferative activities of a new
 indole-containing dipyridylmethanone hydrazone Schiff base and its
 cadmium(II) complex.
;
_journal_coeditor_code           OJ3023
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              748
_journal_page_last               760
_journal_paper_doi               10.1107/S2053229624010167
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Cd Cl2 (C20 H15 N5)]'
_chemical_formula_moiety         'C20 H15 Cd Cl2 N5'
_chemical_formula_sum            'C20 H15 Cd Cl2 N5'
_chemical_formula_weight         508.67
_chemical_name_systematic
Poly[[2-({[bis(pyridin-2-yl)methylidene]hydrazin-1-ylidene}methyl)-1<i>H</i>-indole]di-\m-chlorido-cadmium(II)]
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            36
_cell_length_a                   34.6379(7)
_cell_length_b                   34.6379(7)
_cell_length_c                   18.4784(3)
_cell_measurement_reflns_used    6284
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9720
_cell_measurement_theta_min      9.5140
_cell_volume                     19199.9(6)
_computing_cell_refinement
;
SMART (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009),
DIAMOND (Brandenburg & Putz, 1999) and
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.925
_diffrn_reflns_theta_min         4.422
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    10.622
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             9072
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.308
_refine_ls_extinction_coef       0.0000025(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0219
_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^)+(0.0235P)^2^+26.2978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                3651
_reflns_number_total             4079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oj3023sup1.cif
_cod_data_source_block           pCd2
_cod_depositor_comments
'Adding full bibliography for 2312666--2312667.cif.'
_cod_original_cell_volume        19199.9(8)
_cod_database_code               2312667
_cod_database_fobs_code          2312667
_shelx_hkl_checksum              76518
_shelx_res_checksum              7224