A cytotoxic tantalum(v) half-sandwich complex: a new challenge for metal-based anticancer agents.
Štarha, Pavel; Trávníček, Zdeněk; Dvořák, Zdeněk; Chemical communications (Cambridge, England) 54 (2018) 9533–9536; doi:10.1039/c8cc05223a

data_7122073
_publ_section_title
;
 A cytotoxic tantalum(v) half-sandwich complex: a new challenge for
 metal-based anticancer agents.
;
_journal_issue                   68
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9533
_journal_page_last               9536
_journal_paper_doi               10.1039/c8cc05223a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C23 H24 Cl2 N O2 Ta'
_chemical_formula_weight         598.28
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_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-26 deposited with the CCDC.
2018-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8270(12)
_cell_length_b                   14.9556(10)
_cell_length_c                   8.5588(6)
_cell_measurement_reflns_used    6108
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.72
_cell_volume                     2153.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
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_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            red
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_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.120
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_refine_diff_density_max         2.631
_refine_diff_density_min         -1.960
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_refine_ls_abs_structure_details
;
 Flack x determined using 1265 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(15)
_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         3784
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_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0652P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3181
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05223a2.cif
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_cod_depositor_comments          'Adding full bibliography for 7122073.cif.'
_cod_database_code               7122073
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.445
_shelx_estimated_absorpt_t_max   0.565
_shelx_res_checksum              39415
_shelx_hkl_checksum              56371