Effect of ligand substitution on the SMM properties of three isostructural families of double-cubane Mn<sub>4</sub>Ln<sub>2</sub> coordination clusters.
Akhtar, Muhammad Nadeem; Lan, Yanhua; AlDamen, Murad A.; Zheng, Yan-Zhen; Anson, Christopher E.; Powell, Annie K.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 3485–3495; doi:10.1039/c7dt04304j

data_7045383
_publ_section_title
;
 Effect of ligand substitution on the SMM properties of three
 isostructural families of double-cubane Mn<sub>4</sub>Ln<sub>2</sub>
 coordination clusters.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3485
_journal_page_last               3495
_journal_paper_doi               10.1039/c7dt04304j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C50 H98 Mn4 N6 Nd2 O28'
_chemical_formula_sum            'C50 H98 Mn4 N6 Nd2 O28'
_chemical_formula_weight         1739.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-01-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.3310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6478(7)
_cell_length_b                   19.1917(10)
_cell_length_c                   14.1773(8)
_cell_measurement_reflns_used    6684
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.37
_cell_volume                     3438.4(3)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17348
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.164
_diffrn_reflns_theta_min         1.787
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    2.277
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.822306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0425 before and 0.0300 after correction.
The Ratio of minimum to maximum transmission is 0.8223.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7708
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0345P)^2^+5.2983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6155
_reflns_number_total             7708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04304j2.cif
_cod_data_source_block           4-mn2nd2
_cod_depositor_comments
'Adding full bibliography for 7045382--7045403.cif.'
_cod_database_code               7045383
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.914
_shelx_estimated_absorpt_t_min   0.857
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C7B \\sim N2-C7A \\sim N2-C9B \\sim N2-C9A
 with sigma of 0.02
 N2-C2A \\sim N2-C2B
 with sigma of 0.02
 N1-C1B \\sim N1-C1A
 with sigma of 0.02
 N1-C5B \\sim N1-C5A \\sim N1-C3
 with sigma of 0.02
 C6-C5A \\sim C6-C5B
 with sigma of 0.02
 O3A-C6 \\sim O3B-C6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O5A \\sim O5B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O3A, C6, C5A, N1, C1A, C2A, N2, C7A, C8, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Mn2, O5A, O5B, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7B, C7A, C9B, C9A, C2A, C2B, C1B, C8, C1A, C10, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) C2A(0.5) H2AA(0.5) H2AB(0.5) C1B(0.5)
 H1BA(0.5) H1BB(0.5) C2B(0.5) H2BA(0.5) H2BB(0.5) H6AA(0.69) H6AB(0.69)
 H6BC(0.31) H6BD(0.31) C7A(0.5) H7AA(0.5) H7AB(0.5) C7B(0.5) H7BA(0.5)
 H7BB(0.5) H8AA(0.61) H8AB(0.61) H8BC(0.39) H8BD(0.39) C9A(0.5) H9AA(0.5)
 H9AB(0.5) C9B(0.5) H9BA(0.5) H9BB(0.5) H10A(0.61) H10B(0.61) H10C(0.39)
 H10D(0.39) O5A(0.5) H5A(0.5) O5B(0.5) H5B(0.5) C5A(0.69) H5AA(0.69) H5AB(0.69)
 C5B(0.31) H5BA(0.31) H5BB(0.31) O3A(0.69) H3AA(0.69) O3B(0.31) H3BA(0.31)
6.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3(H3A,H3B),
 C4(H4A,H4B), C6(H6AA,H6AB), C6(H6BC,H6BD), C7A(H7AA,H7AB), C7B(H7BA,H7BB),
 C8(H8AA,H8AB), C8(H8BC,H8BD), C9A(H9AA,H9AB), C9B(H9BA,H9BB), C10(H10A,H10B),
 C10(H10C,H10D), C5A(H5AA,H5AB), C5B(H5BA,H5BB)
6.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C)
6.c Aromatic/amide H refined with riding coordinates:
 O5A(H5A), O5B(H5B), O3A(H3AA), O3B(H3BA)
;
_shelx_res_checksum              50348
_olex2_submission_special_instructions 'No special instructions were received'