Water soluble organometallic small molecules as promising antibacterial agents: synthesis, physical–chemical properties and biological evaluation to tackle bacterial infections
Bennour, Ines; Ramos, M. Núria; Nuez-Martínez, Miquel; Xavier, Jewel Ann Maria; Buades, Ana B.; Sillanpää, Reijo; Teixidor, Francesc; Choquesillo-Lazarte, Duane; Romero, Isabel; Martinez-Medina, Margarita; Viñas, Clara; Dalton Transactions  (2022) –; doi:10.1039/D2DT01015A

data_7710126
_publ_section_title
;
 Water soluble organometallic small molecules as promising antibacterial
 agents: synthesis, physical--chemical properties and biological
 evaluation to tackle bacterial infections
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01015A
_journal_year                    2022
_chemical_formula_moiety         'C6 H23 B18 Cs Fe I2 N'
_chemical_formula_sum            'C6 H23 B18 Cs Fe I2 N'
_chemical_formula_weight         746.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-10-11
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2022-02-01 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.4220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.9678(7)
_cell_length_b                   12.5135(4)
_cell_length_c                   8.9201(3)
_cell_measurement_reflns_used    6339
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.672
_cell_measurement_theta_min      2.237
_cell_volume                     2363.79(13)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.65
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'MD2M diffractometer'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82652
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11149
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        29.470
_diffrn_reflns_theta_max         29.470
_diffrn_reflns_theta_min         2.198
_diffrn_source                   'synchrotron radiation'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.081
_exptl_absorpt_correction_T_max  0.0650
_exptl_absorpt_correction_T_min  0.0273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1546 before and 0.0734 after correction.
The Ratio of minimum to maximum transmission is 0.4200.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.807
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0944P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1761
_reflns_number_total             2022
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01015a2.cif
_cod_data_source_block           BB2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7710126
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H4A(0.5) H4B(0.5) H4C(0.5)
3.a Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
3.b Boron cage BH refined with riding coordinates:
 C1(H1), C2(H2), B7(H7), B8(H8), B9(H9), B11(H11), B6(H6), B3(H3), B5(H5),
 B10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'