Novel valproate half-sandwich rhodium and iridium conjugates to fight against multidrug-resistant Gram-positive bacteria.
Marco, Alicia; Vigueras, Gloria; Busto, Natalia; Cutillas, Natalia; Bautista, Delia; Ruiz, José; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt01678a

data_7713280
_publ_section_title
;
 Novel valproate half-sandwich rhodium and iridium conjugates to fight
 against multidrug-resistant Gram-positive bacteria.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01678a
_journal_year                    2023
_chemical_formula_sum            'C37 H48 Cl N2 O4 Rh'
_chemical_formula_weight         723.13
_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   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-05-29 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                105.159(2)
_cell_angle_beta                 94.760(2)
_cell_angle_gamma                90.872(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8394(5)
_cell_length_b                   11.3065(6)
_cell_length_c                   14.4856(7)
_cell_measurement_reflns_used    9318
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.48
_cell_volume                     1706.35(15)
_computing_cell_refinement       'SAINT V8.40A (Bruker AXS Inc.)'
_computing_data_collection       'APEX4 2021.10_0 (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc.)'
_computing_molecular_graphics    'Olex2-version 1.3.0'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.40
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II CMOS'
_diffrn_measurement_method       '\w-scans and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            154428
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.619
_diffrn_reflns_theta_min         1.867
_diffrn_source                   'high brilliance microfocus sealed tube '
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.6997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.240
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_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         10495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0112P)^2^+1.6588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                9685
_reflns_number_total             10495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01678a2.cif
_cod_data_source_block           AMC_23_0msp_a
_cod_database_code               7713280
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.946
_shelx_res_checksum              94368