Synthesis and Characterization of New Organometallic Benzo[b]thiophene Derivatives with Potential Antitumor Properties
Ferreira, André P.; da Silva, João L. Ferreira; Duarte, M. Teresa; da Piedade, M. Fátima Minas; Robalo, M. Paula; Harjivan, Shrika G.; Marzano, Cristina; Gandin, Valentina; Marques, M. Matilde; Organometallics 28 (2009) 5412–; doi:10.1021/om9003835

data_4069721
_publ_section_title
;
 Synthesis and Characterization of New Organometallic Benzo[b]thiophene
 Derivatives with Potential Antitumor Properties
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              5412
_journal_paper_doi               10.1021/om9003835
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C31 H29 Fe N O2 S'
_chemical_formula_sum            'C31 H29 Fe N O2 S'
_chemical_formula_weight         535.46
_chemical_name_systematic
;
[3-ferrocenyl-6-methoxy-benzo[b]thiophen-2-yl]-[4-(pyrrolidin-1-yl)methylphenyl]methanone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.552(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.766(6)
_cell_length_b                   10.181(4)
_cell_length_c                   32.864(14)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.73
_cell_measurement_theta_min      1.71
_cell_volume                     4857(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            32498
_diffrn_reflns_theta_full        23.73
_diffrn_reflns_theta_max         23.73
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.9037
_exptl_absorpt_correction_T_min  0.8786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         7285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                4798
_reflns_number_total             7285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9003835_si_002.cif
_cod_data_source_block           compound11
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4069721