A half-sandwich TaV dichlorido complex containing an O,N,O′-tridentate Schiff base ligand: synthesis, crystal structure and in vitro cytotoxicity
Trávníček, Zdeněk; Štarha, Pavel; Čajan, Michal; Dvořák, Zdeněk; Acta Crystallographica Section C Structural Chemistry 75 (2019) –; doi:10.1107/S2053229619001323

data_2021473
_publ_section_title
;
 A half-sandwich TaV dichlorido complex containing an
 O,N,O&#x2032;-tridentate Schiff base ligand: synthesis, crystal structure
 and in vitro cytotoxicity
;
_journal_coeditor_code           JX3031
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229619001323
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ta (C10 H15) (C15 H13 N O3) Cl2]'
_chemical_formula_moiety         'C25 H28 Cl2 N O3 Ta'
_chemical_formula_sum            'C25 H28 Cl2 N O3 Ta'
_chemical_formula_weight         642.33
_chemical_name_systematic
<i>cis</i>-Dichlorido(2-ethoxy-6-{(<i>E</i>)-[(2-oxidophenyl)imino]methyl}phenolato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')(\h^5^-pentamethylcyclopentadienyl)tantalum(V)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                84.484(17)
_cell_angle_beta                 86.070(11)
_cell_angle_gamma                86.040(11)
_cell_formula_units_Z            2
_cell_length_a                   8.330(2)
_cell_length_b                   11.557(3)
_cell_length_c                   12.426(3)
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.87
_cell_volume                     1185.6(5)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008),
DIAMOND (Brandenburg, 2015) and
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-7 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            60131
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.579
_diffrn_reflns_theta_min         2.531
_exptl_absorpt_coefficient_mu    4.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.932
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0108P)^2^+2.3350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0419
_reflns_number_gt                5154
_reflns_number_total             5446
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3031sup1.cif
_cod_data_source_block           I
_cod_database_code               2021473
_shelx_estimated_absorpt_t_min   0.413
_shelx_estimated_absorpt_t_max   0.508
_shelx_hkl_checksum              90990
_shelx_res_checksum              76430
_cod_database_fobs_code 2021473