A molecular [Mn14] coordination cluster featuring two slowly relaxing nanomagnets
Jose Sanchez Costa; Leoni A. Barrios; Gavin A. Craig; Simon J. Teat; Fernando Luis; Olivier Roubeau; Marco Evangelisti; Agustin Camon; Guillem Aromi; Chem.Commun. 48 (2012) 1413–; doi:10.1039/c1cc15682a

data_7107283
_publ_section_title
;
 A molecular [Mn14] coordination cluster featuring two slowly relaxing
 nanomagnets
;
_journal_name_full               Chem.Commun.
_journal_page_first              1413
_journal_paper_doi               10.1039/c1cc15682a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'C194 H150 Mn14 N40 O38, 2(C2 H3 O2), 4(C H4 O), C H4 O, 2(O H2)'
_chemical_formula_sum            'C203 H180 Mn14 N40 O49'
_chemical_formula_weight         4733.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.51(3)
_cell_angle_beta                 87.10(3)
_cell_angle_gamma                72.53(3)
_cell_formula_units_Z            1
_cell_length_a                   15.784(3)
_cell_length_b                   19.250(4)
_cell_length_c                   20.841(4)
_cell_measurement_reflns_used    81195
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      0.99
_cell_volume                     5380(3)
_computing_cell_refinement       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       MxCube
_computing_data_reduction        'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'phi rotation at various kappa'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'ESRF BM16'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.73830
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21761
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         1.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL2000, Otwinoski, 2003'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.451
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0133(9)
_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   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1499
_refine_ls_number_reflns         21761
_refine_ls_number_restraints     320
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1511P)^2^+0.9730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2123
_reflns_number_gt                17234
_reflns_number_total             21761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15682a.txt
_cod_data_source_block           jsc52
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107283