An Azobenzenyl Anion Radical Complex of Magnesium: Synthesis, Structure, and Reactivity Studies.
Ren, Wenshan; Gu, Defa; Inorganic chemistry 55 (2016) 11962–11970; doi:10.1021/acs.inorgchem.6b02114

data_4349216
_publ_section_title
;
 An Azobenzenyl Anion Radical Complex of Magnesium: Synthesis, Structure,
 and Reactivity Studies.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11962
_journal_page_last               11970
_journal_paper_doi               10.1021/acs.inorgchem.6b02114
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C43 H62 Mg N2 O2 S'
_chemical_formula_weight         695.32
_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_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                74.7495(15)
_cell_angle_beta                 78.1000(15)
_cell_angle_gamma                85.1180(15)
_cell_formula_units_Z            2
_cell_length_a                   9.04403(16)
_cell_length_b                   12.1845(2)
_cell_length_c                   19.1417(3)
_cell_measurement_reflns_used    16694
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.2400
_cell_measurement_theta_min      5.3440
_cell_volume                     1990.28(6)
_computing_cell_refinement       'ShelXL (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29511
_diffrn_reflns_theta_full        71.48
_diffrn_reflns_theta_max         71.48
_diffrn_reflns_theta_min         4.88
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19673
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7640
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0681
_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^)+(0.0853P)^2^+2.5373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1731
_reflns_number_gt                7106
_reflns_number_total             7640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02114_si_002.cif
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4349216