Targeted design of heterotrimetallic 1-D coordination polymers based on functionalized metallocenes featuring antibacterial activity
Uvarova, Marina A.; Shmelev, Maxim A.; Bekker, Olga B.; Lutsenko, Irina A.; Nefedov, Sergey E.; Eremenko, Igor L.; New Journal of Chemistry 48 (2024) 17391–17395; doi:10.1039/D4NJ03598D

data_7063472
_publ_section_title
;
 Targeted design of heterotrimetallic 1-D coordination polymers based on
 functionalized metallocenes featuring antibacterial activity
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17391
_journal_page_last               17395
_journal_paper_doi               10.1039/D4NJ03598D
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C54 H43 Fe Mn4 Ni2 O26 P2'
_chemical_formula_sum            'C54 H43 Fe Mn4 Ni2 O26 P2'
_chemical_formula_weight         1562.85
_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
_audit_creation_date             2024-03-12
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-16 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                68.836(6)
_cell_angle_beta                 78.965(7)
_cell_angle_gamma                70.326(6)
_cell_formula_units_Z            1
_cell_length_a                   11.261(4)
_cell_length_b                   12.185(5)
_cell_length_c                   12.516(5)
_cell_measurement_reflns_used    1183
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.27
_cell_measurement_theta_min      2.35
_cell_volume                     1503.3(10)
_computing_data_collection       'APEX 3 Bruker AXS Inc.'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.1481
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14252
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.995
_diffrn_reflns_theta_min         2.261
_exptl_absorpt_coefficient_mu    1.798
_exptl_absorpt_correction_T_max  0.657
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       prizm
_exptl_crystal_F_000             787
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0710P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4245
_reflns_number_total             8268
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03598d2.cif
_cod_data_source_block           nimnfe
_cod_depositor_comments
'Adding full bibliography for 7063470--7063473.cif.'
_cod_original_cell_volume        1503.2(10)
_cod_database_code               7063472
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.715
_shelx_estimated_absorpt_t_min   0.672
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H21,H21A,H21B} of C21, All C(H,H) groups
 At 1.5 times of:
  {H22A,H22B,H22C} of C22, {H20A,H20B,H20C} of C20
2. Uiso/Uaniso restraints and constraints
Uanis(C24A) = Uanis(C25)
3. Others
 Fixed Sof: Fe1(0.5) O7(0.5) O7A(0.5) H21(0.5) H21A(0.5) H21B(0.5) H25(0.5)
 C23(0.5) C24(0.5) H24(0.5) C26(0.5) H26(0.5) C27(0.5) H27(0.5) H25A(0.5)
 C23A(0.5) C24A(0.5) H24A(0.5) C26A(0.5) H26A(0.5) C27A(0.5) H27A(0.5)
4.a Riding coordinates:
 C25(H25), C24(H24), C26(H26), C27(H27,H25A), C24A(H24A), C26A(H26A), C27A(H27A)
4.b Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15)
4.c Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B)
4.d Aromatic/amide H refined with riding coordinates:
 C21(H21)
4.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C)
;
_shelx_res_checksum              93614
_shelx_hkl_checksum              84469
_olex2_submission_special_instructions 'No special instructions were received'