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_7048225
_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 H30 Fe O2, C Cl4'
_chemical_formula_sum            'C30 H30 Cl4 Fe O2'
_chemical_formula_weight         620.19
_chemical_name_common            E1FeDb
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-08-25
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-05-08 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.201(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.2596(6)
_cell_length_b                   21.1470(17)
_cell_length_c                   10.7733(10)
_cell_measurement_reflns_used    5404
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.73
_cell_volume                     1393.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14220
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.473
_diffrn_reflns_theta_min         1.926
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 2094 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(13)
_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     334
_refine_ls_number_reflns         5737
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0250P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0783
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                4989
_reflns_number_total             5737
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01856a2.cif
_cod_data_source_block           emel16
_cod_depositor_comments
'Adding full bibliography for 7048224--7048229.cif.'
_cod_database_code               7048225
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.855
_shelx_estimated_absorpt_t_min   0.777
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.039) H1A(0.018) H2(0.022) H4(0.019) H6A(0.021) H6B(0.021)
 H7A(0.019) H7B(0.019) H8(0.016) H9(0.015) H11A(0.018) H11B(0.018) H12A(0.019)
 H12B(0.019) H14(0.017) H15A(0.02) H15B(0.02) H19A(0.03) H19B(0.03) H19C(0.03)
 H20(0.022) H22(0.023) H23(0.024) H24(0.026) H25(0.021) H26(0.035) H27(0.034)
 H28(0.028) H29(0.032) H30(0.035)
 Fixed X: H1(0.095799) H1A(0.550278) H2(0.396092) H4(-0.050792) H6A(0.041678)
 H6B(-0.069638) H7A(0.338957) H7B(0.133167) H8(0.191522) H9(0.585449)
 H11A(0.461686) H11B(0.677246) H12A(0.824834) H12B(0.758167) H14(0.57246)
 H15A(0.203266) H15B(0.331079) H19A(0.304855) H19B(0.270545) H19C(0.453197)
 H20(0.687026) H22(0.124277) H23(0.031953) H24(0.367243) H25(0.672727)
 H26(0.309314) H27(0.48622) H28(0.204136) H29(-0.144113) H30(-0.079636)
 Fixed Y: H1(0.057453) H1A(0.221434) H2(0.124873) H4(0.14838) H6A(0.225509)
 H6B(0.274526) H7A(0.289599) H7B(0.336399) H8(0.362475) H9(0.290643)
 H11A(0.353863) H11B(0.311863) H12A(0.385595) H12B(0.42278) H14(0.385048)
 H15A(0.468884) H15B(0.438734) H19A(0.441234) H19B(0.496014) H19C(0.503518)
 H20(0.579275) H22(0.527867) H23(0.591391) H24(0.658823) H25(0.638694)
 H26(0.665875) H27(0.749471) H28(0.778655) H29(0.712229) H30(0.643058)
 Fixed Z: H1(-0.102293) H1A(-0.033778) H2(-0.102603) H4(0.114031)
 H6A(0.291473) H6B(0.184107) H7A(0.35878) H7B(0.339569) H8(0.13113)
 H9(0.211666) H11A(-0.026096) H11B(0.017031) H12A(0.176929) H12B(0.04466)
 H14(0.323588) H15A(0.285895) H15B(0.418697) H19A(0.000005) H19B(0.096411)
 H19C(0.013533) H20(0.422316) H22(0.476985) H23(0.663195) H24(0.764865)
 H25(0.640746) H26(0.256841) H27(0.421261) H28(0.558484) H29(0.475971)
 H30(0.289627)
;
_shelx_res_checksum              13556
_olex2_submission_special_instructions 'No special instructions were received'