Synthesis, structure, docking and cytotoxic studies of ferrocene-hormone conjugates for hormone-dependent breast cancer application.
Carmona-Negrón, José A; Santana, Alberto; Rheingold, Arnold L.; Meléndez, Enrique; Dalton transactions (Cambridge, England : 2003) 48 (2019) 5952–5964; doi:10.1039/c8dt01856a

data_7048228
_publ_section_title
;
 Synthesis, structure, docking and cytotoxic studies of ferrocene-hormone
 conjugates for hormone-dependent breast cancer application.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5952
_journal_page_last               5964
_journal_paper_doi               10.1039/c8dt01856a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C29 H32 Fe O2, 0.5(H2 O)'
_chemical_formula_sum            'C29 H33 Fe O2.5'
_chemical_formula_weight         477.40
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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
_audit_creation_date             2017-07-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-05-08 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                64.265(2)
_cell_angle_beta                 74.577(2)
_cell_angle_gamma                77.079(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0046(4)
_cell_length_b                   11.4982(6)
_cell_length_c                   11.6527(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1154.96(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21018
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.471
_diffrn_reflns_theta_min         1.982
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       block
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Flack x determined using 3046 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(7)
_refine_ls_extinction_coef       0.003(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8481
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1086P)^2^+0.0608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1613
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                7220
_reflns_number_total             8481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01856a2.cif
_cod_data_source_block           emel19
_cod_depositor_comments
'Adding full bibliography for 7048224--7048229.cif.'
_cod_original_cell_volume        1154.97(9)
_cod_original_formula_sum        'C29 H33 Fe O2.50'
_cod_database_code               7048228
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.865
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O3(H3A,H3B)
2.b Ternary CH refined with riding coordinates:
 C8A(H8A), C9A(H9A), C14A(H14A), C17A(H17A), C24A(H24A), C8B(H8B), C9B(H9B),
 C14B(H14B), C17B(H17B)
2.c Secondary CH2 refined with riding coordinates:
 C6A(H6AA,H6AB), C7A(H7AA,H7AB), C11A(H11A,H11B), C12A(H12A,H12B), C15A(H15A,
 H15B), C6B(H6BA,H6BB), C7B(H7BA,H7BB), C11B(H11C,H11D), C12B(H12C,H12D),
 C15B(H15C,H15D)
2.d Aromatic/amide H refined with riding coordinates:
 C1A(H1AA), C2A(H2AA), C4A(H4A), C19A(H19A), C21A(H21A), C22A(H22A),
 C23A(H23A), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A),
 C1B(H1BA), C2B(H2BA), C4B(H4B), C19B(H19B), C21B(H21B), C22B(H22B), C23B(H23B),
  C24B(H24B), C25B(H25B), C26B(H26B), C27B(H27B), C28B(H28B), C29B(H29B)
2.e Idealised Me refined as rotating group:
 C18A(H18A,H18B,H18C), C18B(H18D,H18E,H18F)
2.f Idealised tetrahedral OH refined as rotating group:
 O1A(H1A), O2A(H2A), O1B(H1B), O2B(H2B)
;
_shelx_res_checksum              6357
_olex2_submission_special_instructions 'No special instructions were received'