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_7041207
_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            'C27 H34 Cl Fe N3 Si'
_chemical_formula_weight         519.96
_chemical_name_systematic
'7-Chloro-4-[2-(N'-substituted aminomethyl)-N-ferrocenylmethyl-(aminopropyl)trimethylsilane]quinoline  '
_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     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                92.4700(10)
_cell_angle_beta                 94.337(2)
_cell_angle_gamma                95.214(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6872(6)
_cell_length_b                   7.7098(7)
_cell_length_c                   25.388(2)
_cell_measurement_reflns_used    27820
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      1.66
_cell_volume                     1298.13(19)
_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'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.995
_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
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27820
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.203
_diffrn_reflns_theta_min         1.611
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.210
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.919
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5756
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0356P)^2^+0.6319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4992
_reflns_number_total             5756
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03175g1.cif
_cod_data_source_block           ma293
_cod_depositor_comments
'Adding full bibliography for 7041207--7041208.cif.'
_cod_original_cell_volume        1298.1(2)
_cod_database_code               7041207
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.785
_shelx_estimated_absorpt_t_max   0.858
_shelx_res_checksum              75840