A Ferromagnetic Salicylaldoximate/Azide Mn(II)2Mn(III)6 Cluster with an S = 17 Ground State and a Single-Molecule-Magnet Response.
Vicente, R.; El Fallah, M. S.; Casanovas, B.; Font-Bardia, M; Escuer, A.; Inorganic chemistry 55 (2016) 5735–5737; doi:10.1021/acs.inorgchem.6b00662

data_4347826
_publ_section_title
;
 A Ferromagnetic Salicylaldoximate/Azide Mn(II)2Mn(III)6 Cluster with an S
 = 17 Ground State and a Single-Molecule-Magnet Response.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5735
_journal_page_last               5737
_journal_paper_doi               10.1021/acs.inorgchem.6b00662
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C66 H94 Cl2 Mn8 N26 O18'
_chemical_formula_weight         2050.09
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_space_group_name_Hall           '-P 2ybc'
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_cell_angle_beta                 106.674(5)
_cell_angle_gamma                90
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_cell_length_c                   13.384(2)
_cell_measurement_reflns_used    9312
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.46
_cell_volume                     4413.3(11)
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_computing_molecular_graphics    ortep
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scan'
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_diffrn_reflns_Laue_measured_fraction_full 0.912
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 0.912
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_diffrn_reflns_theta_max         24.587
_diffrn_reflns_theta_min         2.196
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_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
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_exptl_crystal_description       prism
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_exptl_crystal_size_min          0.114
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_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.112
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+41.5254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1468
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_reflns_number_total             7283
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           B254
_cod_original_cell_volume        4413.2(11)
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