Synthesis, Characterization, and Biological Activity of Ferrocenyl Analogues of the Anthelmintic Drug Monepantel
Hess, Jeannine; Patra, Malay; Pierroz, Vanessa; Spingler, Bernhard; Jabbar, Abdul; Ferrari, Stefano; Gasser, Robin B.; Gasser, Gilles; Organometallics 35 (2016) 3369–; doi:10.1021/acs.organomet.6b00577

data_4088954
_publ_section_title
;
 Synthesis, Characterization, and Biological Activity of Ferrocenyl
 Analogues of the Anthelmintic Drug Monepantel
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              3369
_journal_paper_doi               10.1021/acs.organomet.6b00577
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C40 H34 F6 Fe2 N2 O3 S2'
_chemical_formula_weight         880.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                108.022(3)
_cell_angle_beta                 91.905(3)
_cell_angle_gamma                103.904(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6747(4)
_cell_length_b                   13.1639(5)
_cell_length_c                   14.6246(6)
_cell_measurement_reflns_used    8030
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.6628
_cell_measurement_theta_min      2.4908
_cell_volume                     1884.04(14)
_computing_cell_refinement       'CrysAlis PRO (Oxford, 2012)'
_computing_data_collection       'CrysAlis PRO (Oxford, 2012)'
_computing_data_reduction        'CrysAlis PRO (Oxford, 2012)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur Ruby'
_diffrn_measurement_method       '\o oscillation scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21805
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.496
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         11480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+0.2032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8373
_reflns_number_total             11480
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00577_si_005.cif
_cod_data_source_block           jh190711
_cod_original_cell_volume        1884.04(13)
_cod_database_code               4088954
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.928
_shelx_res_checksum              15362
_shelx_hkl_checksum              36544