Novel multifunctional and multitarget homo- (Fe<sub>2</sub>) and heterobimetallic [(Fe,M) with M = Re or Mn] sulfonyl hydrazones.
Huentupil, Yosselin; Chung, Patricio; Novoa, Néstor; Arancibia, Rodrigo; Roussel, Pascal; Oyarzo, Juan; Klahn, A. Hugo; Silva, Carlos; Calvis, Carme; Messeguer, Ramon; Bosque, Ramón; López, Concepción; Dalton transactions (Cambridge, England : 2003) 49 (2020) 12249–12265; doi:10.1039/d0dt01756f

data_7704809
_publ_section_title
;
 Novel multifunctional and multitarget homo- (Fe<sub>2</sub>) and
 heterobimetallic [(Fe,M) with M = Re or Mn] sulfonyl hydrazones.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12249
_journal_page_last               12265
_journal_paper_doi               10.1039/d0dt01756f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C19 H15 Fe Mn N2 O5 S'
_chemical_formula_sum            'C19 H15 Fe Mn N2 O5 S'
_chemical_formula_weight         494.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-08-26
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2020-05-13 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                80.8480(19)
_cell_angle_beta                 84.4154(17)
_cell_angle_gamma                81.2946(17)
_cell_formula_units_Z            4
_cell_length_a                   7.1339(3)
_cell_length_b                   15.3593(6)
_cell_length_c                   18.4395(7)
_cell_measurement_reflns_used    9050
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.10
_cell_measurement_theta_min      2.24
_cell_volume                     1966.19(14)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38060
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.590
_diffrn_reflns_theta_min         1.356
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0905 before and 0.0377 after correction.
The Ratio of minimum to maximum transmission is 0.8363.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.7291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9003
_reflns_number_total             10926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01756f2.cif
_cod_data_source_block           mo_arrancibia_4_rt_0m
_cod_depositor_comments
'Adding full bibliography for 7704807--7704809.cif.'
_cod_database_code               7704809
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Riding coordinates:
 N2B(H2B), N2A(H2A)
2.b Aromatic/amide H refined with riding coordinates:
 C9A(H9A), C9B(H9B), C11B(H11B), C11A(H11A), C12B(H12B), C4A(H4A), C14B(H14B),
 C2A(H2AA), C16A(H16A), C5B(H5B), C3A(H3A), C14A(H14A), C17B(H17B), C17A(H17A),
 C13A(H13A), C12A(H12A), C15A(H15A), C13B(H13B), C5A(H5A), C2B(H2BA),
 C18A(H18A), C4B(H4B), C19A(H19A), C3B(H3B), C16B(H16B), C15B(H15B), C18B(H18B),
  C19B(H19B)
;
_shelx_res_checksum              74610
_shelx_shelxl_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'