Solution Structures of Hauser Base (i)Pr2NMgCl and Turbo-Hauser Base (i)Pr2NMgCl·LiCl in THF and the Influence of LiCl on the Schlenk-Equilibrium.
Neufeld, Roman; Teuteberg, Thorsten L.; Herbst-Irmer, Regine; Mata, Ricardo A.; Stalke, Dietmar; Journal of the American Chemical Society 138 (2016) 4796–4806; doi:10.1021/jacs.6b00345

data_4130114
_publ_section_title
;
 Solution Structures of Hauser Base (i)Pr2NMgCl and Turbo-Hauser Base
 (i)Pr2NMgCl&#x00B7;LiCl in THF and the Influence of LiCl on the
 Schlenk-Equilibrium.
;
_journal_issue                   14
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4796
_journal_page_last               4806
_journal_paper_doi               10.1021/jacs.6b00345
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C20 H44 Cl2 Mg2 N2 O2'
_chemical_formula_sum            'C20 H44 Cl2 Mg2 N2 O2'
_chemical_formula_weight         464.09
_space_group_crystal_system      monoclinic
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_space_group_name_H-M_alt        'P 1 21/n 1'
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_cell_angle_beta                 110.00(2)
_cell_angle_gamma                90
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_cell_length_b                   9.648(2)
_cell_length_c                   14.138(3)
_cell_measurement_reflns_used    8446
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.477
_cell_measurement_theta_min      2.224
_cell_volume                     1251.8(5)
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'SHELXT (G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
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_diffrn_measured_fraction_theta_full 1.000
_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  0.0391
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33818
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.753
_diffrn_reflns_theta_min         2.224
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2015/1
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.167
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2666
_refine_ls_number_restraints     686
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.4140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2279
_reflns_number_total             2666
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b00345_si_002.cif
_cod_data_source_block           dis
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4130114
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_shelx_res_checksum              78987
_shelx_hkl_checksum              56538