High nuclearity structurally – related Mn supertetrahedral T4 aggregates
Skordi, Katerina; Anastassiades, Antonis; Fournet, Adeline D.; Kumar, Rahul; Schulze, Michael; Wernsdorfer, Wolfgang; Christou, George; Nastopoulos, Vassilios; Perlepes, Spyros P.; Papatriantafyllopoulou, Constantina; Tasiopoulos, Anastasios J.; Chemical Communications  (2021) –; doi:10.1039/D1CC01815A

data_7129211
_publ_section_title
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 High nuclearity structurally -- related Mn supertetrahedral T4 aggregates
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC01815A
_journal_year                    2021
_chemical_formula_moiety
'C99 H121 Mn23 N12 O58, 3(H2O), 5[H O], 25[H2 O]'
_chemical_formula_sum            'C99 H127 Mn23 N12 O61'
_chemical_formula_weight         3724.74
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-08 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.9384(9)
_cell_length_b                   31.9384(9)
_cell_length_c                   31.9384(9)
_cell_measurement_reflns_used    3283
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.8320
_cell_measurement_theta_min      4.1360
_cell_volume                     32579.1(16)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics
;
PLATON (Spek, 2011); MERCURY (Macrae et al., 2020);
DIAMOND (Brandenburg, 2014); X-SEED (Barbour, 2001)
;
_computing_publication_material
;
WINGX (Farrugia, 2012); OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1452
_diffrn_reflns_av_unetI/netI     0.2391
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26165
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.985
_diffrn_reflns_theta_max         66.985
_diffrn_reflns_theta_min         3.094
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.620
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             14936
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         9675
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.2725
_refine_ls_R_factor_gt           0.1131
_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^)+(0.1603P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2670
_refine_ls_wR_factor_ref         0.3764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2452
_reflns_number_total             9675
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01815a2.cif
_cod_data_source_block           Mn23_OAc
_cod_original_cell_volume        32579(3)
_cod_database_code               7129211
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.273
_shelx_estimated_absorpt_t_max   0.353
_shelx_res_checksum              33576
_shelx_hkl_checksum              76124
_shelx_fab_checksum              33937