Electronic Structure and Slow Magnetic Relaxation of Low-Coordinate Cyclic Alkyl(amino) Carbene Stabilized Iron(I) Complexes.
Samuel, Prinson P.; Mondal, Kartik Chandra; Amin Sk, Nurul; Roesky, Herbert W.; Carl, Elena; Neufeld, Roman; Stalke, Dietmar; Demeshko, Serhiy; Meyer, Franc; Ungur, Liviu; Chibotaru, Liviu F.; Christian, Jonathan; Ramachandran, Vasanth; van Tol, Johan; Dalal, Naresh S.; Journal of the American Chemical Society 136 (2014) 11964–; doi:10.1021/ja5043116

data_4122373
_publ_section_title
;
 Electronic Structure and Slow Magnetic Relaxation of Low-Coordinate
 Cyclic Alkyl(amino) Carbene Stabilized Iron(I) Complexes.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11964
_journal_paper_doi               10.1021/ja5043116
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C40 H62 Cl Fe N2'
_chemical_formula_sum            'C40 H62 Cl Fe N2'
_chemical_formula_weight         662.21
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 97.29(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   19.524(3)
_cell_length_c                   16.903(2)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4725
_cell_measurement_theta_min      2.3115
_cell_volume                     3674.1(10)
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            110950
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_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         1.601
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/4
_exptl_crystal_colour            red
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_exptl_crystal_size_max          0.1
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         8434
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+2.4159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7579
_reflns_number_total             8434
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5043116_si_002.cif
_cod_data_source_block           sad_a
_cod_depositor_comments
'Adding full bibliography for 4122372--4122374.cif.'
_cod_database_code               4122373
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