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_4069722
_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 O3 S'
_chemical_formula_sum            'C31 H29 Fe N O3 S'
_chemical_formula_weight         551.46
_chemical_name_systematic
;
[3-ferrocenyl-6-methoxybenzo[b]thiophen-2-yl]-[4-(morpholin-4-yl)methylphenyl]methanone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                101.149(3)
_cell_angle_beta                 98.582(3)
_cell_angle_gamma                117.438(3)
_cell_formula_units_Z            2
_cell_length_a                   10.348(6)
_cell_length_b                   10.592(6)
_cell_length_c                   13.869(8)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.73
_cell_volume                     1273.1(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26735
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.9587
_exptl_absorpt_correction_T_min  0.8712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0390P)^2^+0.3963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                5102
_reflns_number_total             5756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9003835_si_002.cif
_cod_data_source_block           compound12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4069722