From serendipitous assembly to controlled synthesis of 3d-4f single-molecule magnets.
Ledezma-Gairaud, M; Grangel, L.; Aromí, G; Fujisawa, T.; Yamaguchi, A.; Sumiyama, A.; Sañudo, E C; Inorganic chemistry 53 (2014) 5878–5880; doi:10.1021/ic500418e

data_1516251
_publ_section_title
;
 From serendipitous assembly to controlled synthesis of 3d-4f
 single-molecule magnets.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5878
_journal_page_last               5880
_journal_paper_doi               10.1021/ic500418e
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
;
(C138 H186 La Mn6 O33), 3(C6 H16 N), (C2 H3 N), (C H4 O)
;
_chemical_formula_sum            'C159 H244 La Mn6 N4 O34'
_chemical_formula_weight         3224.14
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.531(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.1673(12)
_cell_length_b                   19.6773(8)
_cell_length_c                   32.4879(14)
_cell_measurement_temperature    101(2)
_cell_volume                     16733.2(13)
_computing_cell_refinement       SAINT
_computing_data_collection       APEXII
_computing_data_reduction        APEXII
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.520
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mo microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1551
_diffrn_reflns_av_unetI/netI     0.1124
_diffrn_reflns_Laue_measured_fraction_full 0.520
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            82980
_diffrn_reflns_point_group_measured_fraction_full 0.520
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         20.089
_diffrn_reflns_theta_min         0.870
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   APEXII-SADABS
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             6900
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.084
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.265
_refine_ls_extinction_coef       0.0053(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1969
_refine_ls_number_reflns         15760
_refine_ls_number_restraints     1365
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1314P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.2459
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9602
_reflns_number_total             15760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500418e_si_002.cif
_cod_data_source_block           249mlgii8_0m
_cod_depositor_comments
'Adding full bibliography for 1516250--1516252.cif.'
_cod_database_code               1516251
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2013-4
_shelx_res_checksum              6146
_shelx_hkl_checksum              72058