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_7063473
_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 H40 Co2 Fe Mn4 O26 P2'
_chemical_formula_sum            'C54 H40 Co2 Fe Mn4 O26 P2'
_chemical_formula_weight         1560.27
_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             2024-02-02
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-09-16 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                68.883(2)
_cell_angle_beta                 78.970(2)
_cell_angle_gamma                70.241(2)
_cell_formula_units_Z            1
_cell_length_a                   11.2271(11)
_cell_length_b                   12.1730(12)
_cell_length_c                   12.4586(12)
_cell_measurement_reflns_used    2967
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.26
_cell_volume                     1490.1(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.991
_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  0.0428
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            17655
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.121
_exptl_absorpt_coefficient_mu    1.738
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       prizm
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         8611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0552P)^2^+0.8543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5596
_reflns_number_total             8611
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03598d2.cif
_cod_data_source_block           comnfe
_cod_depositor_comments
'Adding full bibliography for 7063470--7063473.cif.'
_cod_database_code               7063473
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.745
_shelx_estimated_absorpt_t_min   0.701
_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: Fe1(0.5) O7(0.5) O7A(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)
3.a Riding coordinates:
 C25(H25), C24(H24), C26(H26), C27(H27,H25A), C24A(H24A), C26A(H26A), C27A(H27A)
3.b Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15)
3.c Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C)
;
_shelx_res_checksum              95652
_shelx_hkl_checksum              37070
_olex2_submission_special_instructions 'No special instructions were received'