Strong π-Backbonding Enables Record Magnetic Exchange Coupling Through Cyanide.
Valdez-Moreira, Juan A; Thorarinsdottir, Agnes E.; DeGayner, Jordan A.; Lutz, Sean A.; Chen, Chun-Hsing; Losovyj, Yaroslav; Pink, Maren; Harris, T. David; Smith, Jeremy M.; Journal of the American Chemical Society 141 (2019) 17092–17097; doi:10.1021/jacs.9b09445

data_4127895
_publ_section_title
;
 Strong \p-Backbonding Enables Record Magnetic Exchange Coupling Through
 Cyanide.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17092
_journal_page_last               17097
_journal_paper_doi               10.1021/jacs.9b09445
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C29 H41 B1 F1 Fe1 N6 O0.50'
_chemical_formula_sum            'C29 H41 B F Fe N6 O0.5'
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2016-09-14
_audit_creation_method           CRYSTALS_ver_14.61_build_00000
_cell_angle_alpha                65.534(4)
_cell_angle_beta                 75.342(4)
_cell_angle_gamma                83.721(4)
_cell_formula_units_Z            2
_cell_length_a                   10.5503(9)
_cell_length_b                   12.1072(10)
_cell_length_c                   13.3222(11)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     1498.5(2)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
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_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -16
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_exptl_crystal_colour            colorless
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_refine_diff_density_min         -0.98
_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_mean         0.0004105
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 1.71P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_k_max              15
_reflns_limit_k_min              -13
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_reflns_limit_l_min              0
_reflns_number_gt                5797
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_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0469
_oxford_refine_ls_scale          0.20231(14)
_oxford_reflns_number_all        6125
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'mo_16086_0m in P-1'
_cod_data_source_file            ja9b09445_si_002.cif
_cod_data_source_block           16086
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C29 H41 B1 F1 Fe1 N6 O0.50'
_cod_database_code               4127895