Polypyridyl iron(iii) complexes containing long alkyl chains: synthesis, characterization, DFT calculations and biological activity
Melotti, Marcelo; S. S. Paqui, Matheus; Amorim, André L.; P. de Paula, Carla; Rocha, Marina C.; Malavazi, Iran; Cunha, Anderson; S. Santana, Francielli; Ribeiro, Ronny R.; Gariani, Rogério A.; Mendes, Samuel R.; Xavier, Fernando R.; New Journal of Chemistry 45 (2021) 12902–12914; doi:10.1039/D0NJ00895H

data_7060765
_publ_section_title
;
 Polypyridyl iron(iii) complexes containing long alkyl chains: synthesis,
 characterization, DFT calculations and biological activity
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12902
_journal_page_last               12914
_journal_paper_doi               10.1039/D0NJ00895H
_journal_volume                  45
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C22 H33 Cl3 Fe N3 O'
_chemical_formula_structural     '[Fe(C22H33N3O)Cl3]'
_chemical_formula_sum            'C22 H33 Cl3 Fe N3 O'
_chemical_formula_weight         517.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-07-24 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0933(5)
_cell_length_b                   18.9340(9)
_cell_length_c                   12.1126(5)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      3.36
_cell_volume                     2544.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3 (2015)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            56414
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.937
_diffrn_reflns_theta_min         3.673
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1084
_exptl_crystal_preparation       biological
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 1298 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0499P)^2^+1.3435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0851
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                2920
_reflns_number_total             3189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00895h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7060765.cif.'
_cod_database_code               7060765
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.763
_shelx_estimated_absorpt_t_max   0.911
_shelx_res_checksum              85501