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_7045382
_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 La2 Mn4 N6 O28'
_chemical_formula_sum            'C50 H98 La2 Mn4 N6 O28'
_chemical_formula_weight         1728.92
_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   mixed
_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                 92.1010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5961(6)
_cell_length_b                   19.1851(9)
_cell_length_c                   14.3211(7)
_cell_measurement_reflns_used    6367
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.112
_cell_measurement_theta_min      2.437
_cell_volume                     3458.5(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 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29022
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.935
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS 1.05 (Bruker AXS Inc., 2006)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.491
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8486
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+5.2237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7877
_reflns_number_total             8486
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04304j2.cif
_cod_data_source_block           1-mn4la2
_cod_depositor_comments
'Adding full bibliography for 7045382--7045403.cif.'
_cod_database_code               7045382
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.796
_shelx_estimated_absorpt_t_min   0.646
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5254(17)
 0.4746(17)
2. 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
3. Restrained distances
 O5-H5 = O3A-H3AA
 0.95 with sigma of 0.02
 N1-C1A \\sim N1-C1B \\sim N2-C2A \\sim N2-C2B
 with sigma of 0.02
 C1A-C2A \\sim C1B-C2B
 with sigma of 0.02
 N1-C3 \\sim N1-C5A \\sim N1-C5B \\sim N2-C7A \\sim N2-C7B \\sim N2-C9A \\sim
N2-C9B
 with sigma of 0.02
 C1A-C5A \\sim C1B-C5B
 with sigma of 0.02
 C3-C4 \\sim C5A-C6 \\sim C5B-C6 \\sim C7A-C8 \\sim C7B-C8 \\sim C9A-C10 \\sim
C9B-C10
 with sigma of 0.02
 C6-O3A \\sim C6-O3B \\sim C10-O5
 with sigma of 0.02
4. Rigid body (RIGU) restrains
 N2, C7A, C7B, C8, C9A, C9B, C10, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C1A(0.72) H1AA(0.72) H1AB(0.72) C2A(0.72) H2AA(0.72) H2AB(0.72)
 C1B(0.28) H1BA(0.28) H1BB(0.28) C2B(0.28) H2BA(0.28) H2BB(0.28) C5A(0.72)
 H5AA(0.72) H5AB(0.72) C5B(0.28) H5BA(0.28) H5BB(0.28) H6AA(0.72) H6AB(0.72)
 H6BC(0.28) H6BD(0.28) O3A(0.72) H3AA(0.72) O3B(0.28) H3BA(0.28) C7A(0.57)
 H7AA(0.57) H7AB(0.57) C7B(0.43) H7BA(0.43) H7BB(0.43) H8AA(0.57) H8AB(0.57)
 H8BC(0.43) H8BD(0.43) C9A(0.57) H9AA(0.57) H9AB(0.57) C9B(0.43) H9BA(0.43)
 H9BB(0.43) H10A(0.57) H10B(0.57) H10C(0.43) H10D(0.43)
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), C5A(H5AA,H5AB), C5B(H5BA,H5BB), 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)
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:
 O3B(H3BA)
;
_shelx_res_checksum              55343
_olex2_submission_special_instructions 'No special instructions were received'