Development of new dinuclear Fe(III) coordination compounds with <i>in vitro</i> nanomolar antitrypanosomal activity.
Moreira, Felipe Figueirôa; Portes, Juliana de Araujo; Barros Azeredo, Nathália Florência; Fernandes, Christiane; Horn, Jr, Adolfo; Santiago, Cristina Pinheiro; Segat, Bruna Barriquel; Caramori, Giovanni Finoto; Madureira, Letícia Maria Pequeno; Candela, Dalber Ruben Sanchez; Marques, Marcelo Monteiro; Lamounier Camargos Resende, Jackson Antônio; de Souza, Wanderley; DaMatta, Renato Augusto; Seabra, Sergio Henrique; Dalton transactions (Cambridge, England : 2003) 50 (2021) 12242–12264; doi:10.1039/d1dt01048d

data_7708057
_publ_section_title
;
 Development of new dinuclear Fe(III) coordination compounds with <i>in
 vitro</i> nanomolar antitrypanosomal activity.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12242
_journal_page_last               12264
_journal_paper_doi               10.1039/d1dt01048d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C50 H50 Cl2 Fe2 N6 O5, 2(Cl), 2(C2 H6 O), 2(H2 O)'
_chemical_formula_sum            'C54 H66 Cl4 Fe2 N6 O9'
_chemical_formula_weight         1196.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-21 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.669(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.292(5)
_cell_length_b                   19.974(9)
_cell_length_c                   12.365(6)
_cell_measurement_reflns_used    5087
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.203
_cell_measurement_theta_min      2.302
_cell_volume                     2840(2)
_computing_cell_refinement       ' APEX3, (Bruker, 2017)'
_computing_data_collection       ' APEX3, (Bruker, 2017)'
_computing_data_reduction        ' APEX3, (Bruker, 2017)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30857
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.253
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.8152
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5188
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0365P)^2^+3.1871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3895
_reflns_number_total             5188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01048d2.cif
_cod_data_source_block           mo_p0117_0m_a
_cod_depositor_comments          'Adding full bibliography for 7708057.cif.'
_cod_database_code               7708057
_shelx_shelxl_version_number     2016/6
_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. Restrained distances
 O2-H2
 0.85 with sigma of 0.01
 C12-H2
 1.895337 with sigma of 0.02
3.a Free rotating group:
 O1W(H1WA,H1WB)
3.b Ternary CH refined with riding coordinates:
 C12(H12)
3.c Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C14(H14A,H14B), C11(H11A,H11B), C13(H13A,H13B), C26(H26A,H26B)
3.d Aromatic/amide H refined with riding coordinates:
 C2(H2A), C9(H9), C19(H19), C16(H16), C22(H22), C25(H25), C4(H4), C3(H3),
 C18(H18), C17(H17), C8(H8), C24(H24), C23(H23), C7(H7), C6(H6)
3.e Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
3.f Idealised tetrahedral OH refined as rotating group:
 O4(H4A)
;
_shelx_res_checksum              9524
_shelx_hkl_checksum              7052
_olex2_submission_special_instructions 'No special instructions were received'