Tetranuclear Cr-Ln ferrocenecarboxylate complexes with defect-dicubane structure: synthesis, magnetism, and thermolysis
Koroteev, Pavel Sergeevich; Dobrohotova, Zhanna; Ilyukhin, Andrey; Belova, Ekaterina V.; Yaprynsev, Alexey D.; Rouzières, Mathieu; Clerac, Rodolphe; Efimov, N. N.; Dalton Transactions  (2021) –; doi:10.1039/D1DT02562G

data_7708294
_publ_section_title
;
 Tetranuclear Cr-Ln ferrocenecarboxylate complexes with defect-dicubane
 structure: synthesis, magnetism, and thermolysis
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02562G
_journal_year                    2021
_chemical_formula_moiety
'C56 H64 Cr2 Fe4 Ho2 N4 O22, 2(C7 H8), 2(C4 H8 O)'
_chemical_formula_sum            'C78 H96 Cr2 Fe4 Ho2 N4 O24'
_chemical_formula_weight         2130.84
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2017-05-17T22:18:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-03-28 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.0660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.2579(5)
_cell_length_b                   16.7324(5)
_cell_length_c                   15.9113(5)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.74
_cell_volume                     3957.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50647
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.715
_diffrn_reflns_theta_min         2.067
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.029
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_description       block
_exptl_crystal_F_000             2140
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         10141
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0785
_reflns_Friedel_coverage         0
_reflns_number_gt                8209
_reflns_number_total             10141
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02562g2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708294
_shelx_res_checksum              24264