Discovery of antibacterial manganese(i) tricarbonyl complexes through combinatorial chemistry.
Scaccaglia, Mirco; Birbaumer, Michael P.; Pinelli, Silvana; Pelosi, Giorgio; Frei, Angelo; Chemical science 15 (2024) 3907–3919; doi:10.1039/d3sc05326a

data_1570996
_publ_section_title
;
 Discovery of antibacterial manganese(i) tricarbonyl complexes through
 combinatorial chemistry.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              3907
_journal_page_last               3919
_journal_paper_doi               10.1039/d3sc05326a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C28 H31 Mn N5 O3, C F3 O3 S, 0.25(O)'
_chemical_formula_sum            'C29 H31 F3 Mn N5 O6.25 S'
_chemical_formula_weight         693.59
_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             2023-07-07
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-07 deposited with the CCDC.	2024-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.749(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.4782(9)
_cell_length_b                   20.4781(8)
_cell_length_c                   16.3369(7)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      51.994
_cell_measurement_theta_min      5.735
_cell_volume                     6515.8(5)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46124
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         1.898
_exptl_absorpt_coefficient_mu    0.535
_exptl_crystal_colour            reddish
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       prism
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0577P)^2^+10.4702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5621
_reflns_number_total             6414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05326a2.cif
_cod_data_source_block           mn_d8
_cod_depositor_comments
'Adding full bibliography for 1570994--1570996.cif.'
_cod_database_code               1570996
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.900
_shelx_estimated_absorpt_t_min   0.856
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O1(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C00U(H00C,H00D), C00Z(H00G,H00I), C011(H01A,H01B), C014(H01F,
 H01G)
3.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00H(H00H), C00J(H00J), C00L(H00L), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X)
3.c Idealised Me refined as rotating group:
 C012(H01C,H01D,H01E), C016(H01H,H01I,H01J), C017(H01K,H01L,H01M)
;
_shelx_res_checksum              52805
_olex2_submission_special_instructions 'No special instructions were received'