Multifunctional organometallic compounds for the treatment of Chagas disease: Re(I) tricarbonyl compounds with two different bioactive ligands.
Soba, Mariano; Scalese, Gonzalo; Casuriaga, Federico; Pérez, Nicolás; Veiga, Nicolás; Echeverría, Gustavo A; Piro, Oscar E.; Faccio, Ricardo; Pérez-Díaz, Leticia; Gasser, Gilles; Machado, Ignacio; Gambino, Dinorah; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1623–1641; doi:10.1039/d2dt03869b

data_7712085
_publ_section_title
;
 Multifunctional organometallic compounds for the treatment of Chagas
 disease: Re(I) tricarbonyl compounds with two different bioactive
 ligands.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1623
_journal_page_last               1641
_journal_paper_doi               10.1039/d2dt03869b
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C37 H25 Cl F6 N4 O3 P Re'
_chemical_formula_weight         940.23
_chemical_name_systematic
'{1-[(2-chlorophenyl)-diphenyl-methyl]imidazole}1,10-phenanthroline fac-tricarbonyl rhenium(I) hexafluorophosphate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_update_record
;
2022-12-23 deposited with the CCDC.	2023-01-10 downloaded from the CCDC.
;
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_cell_measurement_temperature    297(2)
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_diffrn_ambient_temperature      297(2)
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       fragment
_exptl_crystal_F_000             920
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.440
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0375
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_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+0.3394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6540
_reflns_number_total             7486
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03869b2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7712084--7712085.cif.'
_cod_original_cell_volume        1721.30(8)
_cod_database_code               7712085
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.291
_shelx_estimated_absorpt_t_max   0.522
_oxdiff_exptl_absorpt_empirical_full_min 0.771
_oxdiff_exptl_absorpt_empirical_full_max 1.294
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              87963
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