A New Series of Succinimido-ferrociphenols and Related Heterocyclic Species Induce Strong Antiproliferative Effects, Especially against Ovarian Cancer Cells Resistant to Cisplatin.
Pigeon, Pascal; Wang, Yong; Top, Siden; Najlaoui, Feten; Garcia Alvarez, Maria Concepcion; Bignon, Jérôme; McGlinchey, Michael J.; Jaouen, Gérard; Journal of medicinal chemistry 60 (2017) 8358–8368; doi:10.1021/acs.jmedchem.7b00743

data_1547325
_publ_section_title
;
 A New Series of Succinimido-ferrociphenols and Related Heterocyclic
 Species Induce Strong Antiproliferative Effects, Especially against
 Ovarian Cancer Cells Resistant to Cisplatin.
;
_journal_issue                   20
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              8358
_journal_page_last               8368
_journal_paper_doi               10.1021/acs.jmedchem.7b00743
_journal_volume                  60
_journal_year                    2017
_chemical_formula_moiety         'C31 H31 Fe N O5, 1.5(C3 H6 O), 0.5(H2 O)'
_chemical_formula_sum            'C35.5 H41 Fe N O7'
_chemical_formula_weight         649.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                81.024(2)
_cell_angle_beta                 83.266(2)
_cell_angle_gamma                65.585(2)
_cell_formula_units_Z            4
_cell_length_a                   9.6462(3)
_cell_length_b                   11.3462(3)
_cell_length_c                   34.2707(10)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      66.55
_cell_measurement_theta_min      4.31
_cell_volume                     3367.79(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         micro-source
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            30852
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         1.307
_exptl_absorpt_coefficient_mu    3.981
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         11678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0481P)^2^+0.8951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                10508
_reflns_number_total             11678
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jm7b00743_si_003.cif
_cod_data_source_block           p819c
_cod_depositor_comments
;
Adding full bibliography for 1547325--1547327.cif.

2019-02-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C71 H82 Fe2 N2 O14'
_cod_original_formula_weight         1299.08
_cod_original_formula_moiety         '2(C31 H31 Fe N O5), 3(C3 H6 O), H2 O'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        3367.80(18)
_cod_database_code               1547325
_shelx_shelxl_version_number     2014/7