Single Electron Delivery to Lewis Pairs: An Avenue to Anions by Small Molecule Activation.
Liu, Liu Leo; Cao, Levy L.; Shao, Yue; Stephan, Douglas W.; Journal of the American Chemical Society 139 (2017) 10062–10071; doi:10.1021/jacs.7b05120

data_4131399
_publ_section_title
;
 Single Electron Delivery to Lewis Pairs: An Avenue to Anions by Small
 Molecule Activation.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10062
_journal_page_last               10071
_journal_paper_doi               10.1021/jacs.7b05120
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C62 H35 Al2 F30 Fe S'
_chemical_formula_weight         1491.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.851(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.151(5)
_cell_length_b                   19.225(5)
_cell_length_c                   19.283(5)
_cell_measurement_reflns_used    8634
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.68
_cell_measurement_theta_min      2.47
_cell_volume                     5974(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1445
_diffrn_reflns_av_unetI/netI     0.1276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            82347
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.497
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       shard
_exptl_crystal_F_000             2980
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         11751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+1.2787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6113
_reflns_number_total             11751
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b05120_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;

2020-09-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C41.33 H23.33 Al1.33 F20 Fe0.67 S0.67'
_cod_original_formula_weight         994.51
_cod_original_formula_units_Z            6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4131399
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              1793
_shelx_hkl_checksum              65409