Tricarbonylrhenium(i) complexes with 2-acetylpyridine-derived hydrazones are cytotoxic to NCI-H460 human large cell lung cancer
Garcia, Camila Vargas; Parrilha, Gabrieli Lessa; Rodrigues, Bernardo Lages; Teixeira, Sarah Fernandes; de Azevedo, Ricardo Alexandre; Ferreira, Adilson Kleber; Beraldo, Heloisa; New J. Chem. 40 (2016) 7379–; doi:10.1039/C6NJ00050A

data_7055632
_publ_section_title
;
 Tricarbonylrhenium(i) complexes with 2-acetylpyridine-derived hydrazones
 are cytotoxic to NCI-H460 human large cell lung cancer
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7379
_journal_paper_doi               10.1039/C6NJ00050A
_journal_volume                  40
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C19 H18 Cl2 N3 O5 Re S'
_chemical_formula_sum            'C19 H18 Cl2 N3 O5 Re S'
_chemical_formula_weight         657.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-05-09 deposited with the CCDC.
2016-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                113.002(4)
_cell_angle_beta                 97.163(4)
_cell_angle_gamma                93.603(4)
_cell_formula_units_Z            2
_cell_length_a                   8.7687(4)
_cell_length_b                   11.1002(5)
_cell_length_c                   12.9282(5)
_cell_measurement_reflns_used    19793
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.8104
_cell_measurement_theta_min      2.0041
_cell_measurement_wavelength     0.71073
_cell_volume                     1140.66(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35574
_diffrn_reflns_theta_full        30.44
_diffrn_reflns_theta_max         32.88
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    5.688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.635
_refine_diff_density_min         -1.558
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         7953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                7050
_reflns_number_total             7953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj00050a2.cif
_cod_data_source_block           Re_pCl
_cod_depositor_comments
'Adding full bibliography for 7055630--7055632.cif.'
_cod_database_code               7055632