Ferrocene-Conjugated Copper(II) Complexes ofl-Methionine and Phenanthroline Bases: Synthesis, Structure, and Photocytotoxic Activity
Goswami, Tridib K.; Gadadhar, Sudarshan; Roy, Mithun; Nethaji, Munirathinam; Karande, Anjali A.; Chakravarty, Akhil R.; Organometallics 31 (2012) 3010–; doi:10.1021/om201102k

data_4077950
_publ_section_title
;
 Ferrocene-Conjugated Copper(II) Complexes ofl-Methionine and
 Phenanthroline Bases: Synthesis, Structure, and Photocytotoxic Activity
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              3010
_journal_paper_doi               10.1021/om201102k
_journal_volume                  31
_journal_year                    2012
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C28 H28 Cu1 F6 Fe1 N3 O2 P1 S1'
_chemical_formula_sum            'C28 H28 Cu F6 Fe N3 O2 P S'
_chemical_formula_weight         734.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_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                68.657(5)
_cell_angle_beta                 85.234(5)
_cell_angle_gamma                64.677(5)
_cell_formula_units_Z            2
_cell_length_a                   10.790(5)
_cell_length_b                   11.048(5)
_cell_length_c                   14.823(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1482.1(11)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_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-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       'omega scans'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20179
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  0.8726
_exptl_absorpt_correction_T_min  0.8388
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         9267
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                7444
_reflns_number_total             9267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201102k_si_002.cif
_cod_data_source_block           arc
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'C28 H28 Cu1 F6 Fe1 N3 O2 P1 S1'
_cod_database_code               4077950