Bioisosteric ferrocenyl-containing quinolines with antiplasmodial and antitrichomonal properties.
Adams, Muneebah; Stringer, Tameryn; de Kock, Carmen; Smith, Peter J.; Land, Kirkwood M.; Liu, Nicole; Tam, Christina; Cheng, Luisa W.; Njoroge, Mathew; Chibale, Kelly; Smith, Gregory S.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 19086–19095; doi:10.1039/c6dt03175g

data_7041208
_publ_section_title
;
 Bioisosteric ferrocenyl-containing quinolines with antiplasmodial and
 antitrichomonal properties.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19086
_journal_page_last               19095
_journal_paper_doi               10.1039/c6dt03175g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C26 H30 Cl Fe N3'
_chemical_formula_weight         475.83
_chemical_name_systematic
'7-Chloro-4-[2-(N'-substituted aminomethyl)-N-ferrocenylmethyl-(amino-2,2?-dimethylpropyl)]quinoline  '
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-21 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                83.680(3)
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_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      1.96
_cell_volume                     2358.4(6)
_computing_cell_refinement
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_collection
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II Diffractometer'
_diffrn_measurement_method       '0.5\% \f scans and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            red
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_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
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_exptl_transmission_factor_min   0.909
_refine_diff_density_max         0.402
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0750
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+0.7287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8046
_reflns_number_total             11751
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03175g1.cif
_cod_data_source_block           ma304
_cod_depositor_comments
'Adding full bibliography for 7041207--7041208.cif.'
_cod_database_code               7041208
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.893
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_shelx_res_checksum              22936