Single-molecule magnet achieved through topological tuning with sodium ions
Wu, Yan-Fang; Hu, Zhao-Bo; Quan, Lixia; Jing, Leina; Zhang, Jinlei; Chen, Zilu; CrystEngComm 23 (2021) 8490–8497; doi:10.1039/D1CE01382C

data_7243873
_publ_section_title
;
 Single-molecule magnet achieved through topological tuning with sodium
 ions
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              8490
_journal_page_last               8497
_journal_paper_doi               10.1039/D1CE01382C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C41 H43 Mn3 N6 Na2 O20, (C4 H8 O)'
_chemical_formula_sum            'C45 H51 Mn3 N6 Na2 O21'
_chemical_formula_weight         1222.71
_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_method           SHELXL-2014/7
_audit_update_record
;
2019-12-02 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                84.810(4)
_cell_angle_beta                 68.896(4)
_cell_angle_gamma                77.273(5)
_cell_formula_units_Z            2
_cell_length_a                   13.5020(7)
_cell_length_b                   14.1079(8)
_cell_length_c                   15.3728(7)
_cell_measurement_reflns_used    7233
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.6560
_cell_measurement_theta_min      3.6990
_cell_volume                     2664.6(3)
_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_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23836
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.286
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.833
_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            yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.863
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         9216
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0687
_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^)+(0.0714P)^2^+5.5276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7035
_reflns_number_total             9216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01382c2.cif
_cod_data_source_block           CCDC1888016
_cod_depositor_comments
'Adding full bibliography for 7243871--7243873.cif.'
_cod_database_code               7243873
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.883
_shelx_res_checksum              9440
_shelx_hkl_checksum              30301