A Low Spin Manganese(IV) Nitride Single Molecule Magnet.
Ding, Mei; Cutsail, 3rd, George E; Aravena, Daniel; Amoza, Martín; Rouzières, Mathieu; Dechambenoit, Pierre; Losovyj, Yaroslav; Pink, Maren; Ruiz, Eliseo; Clérac, Rodolphe; Smith, Jeremy M.; Chemical science 7 (2016) 6132–6140; doi:10.1039/C6SC01469K

data_1543426
_publ_section_title
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 A Low Spin Manganese(IV) Nitride Single Molecule Magnet.
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_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              6132
_journal_page_last               6140
_journal_paper_doi               10.1039/C6SC01469K
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C42 H44 B Mn N7, 0.5 (C4 H8 O)'
_chemical_formula_sum            'C44 H48 B Mn N7 O0.5'
_chemical_formula_weight         748.64
_chemical_name_systematic
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 ? 
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
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2016-03-29 deposited with the CCDC.
2016-06-09 downloaded from the CCDC.
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_cell_angle_alpha                90.00
_cell_angle_beta                 95.7654(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.9817(18)
_cell_length_b                   11.9639(9)
_cell_length_c                   26.6933(19)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.46
_cell_measurement_theta_min      2.28
_cell_volume                     7937.7(10)
_computing_cell_refinement       'APEX II v2010.11.3 (Bruker, 2013)'
_computing_data_collection       'APEX II v2010.11.3 (Bruker, 2013)'
_computing_data_reduction        'APEX II v2010.11.3 (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2013)'
_computing_publication_material  'SHELXTL (Bruker, 2013)'
_computing_structure_refinement  'SHELXTL (Bruker, 2012)'
_computing_structure_solution    'SHELXTL (Bruker, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
'0.5 degree frames measured for 0.5 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'silicon  1 1 1 and 3 1 1'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            109505
_diffrn_reflns_theta_full        16.93
_diffrn_reflns_theta_max         16.93
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.9908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G Sheldrick; 2012'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.046
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.242
_refine_ls_extinction_coef       0.115(3)
_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   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         22872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1062P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1935
_reflns_number_gt                14403
_reflns_number_total             22872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc01469k2.cif
_cod_data_source_block           s14003
_cod_depositor_comments
;Adding full bibliography for 1543426--1543427.cif.

 Adding full bibliography for 1543426--1543427.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C44 H48 B Mn N7 O0.50'
_cod_database_code               1543426