Monomerizing Alkali-Metal 3,5-Dimethylbenzyl Salts with Tris(N,N-dimethyl-2-aminoethyl)amine (Me6TREN): Structural and Bonding Implications
David R. Armstrong; Matthew G. Davidson; Daniel Garcia-Vivo; Alan R. Kennedy; Robert E. Mulvey; Stuart D. Robertson; Inorganic Chemistry 52 (2013) 12023–12032; doi:10.1021/ic401777x

data_4336446
_publ_section_title
;
 Monomerizing Alkali-Metal 3,5-Dimethylbenzyl Salts with
 Tris(N,N-dimethyl-2-aminoethyl)amine (Me6TREN): Structural and Bonding
 Implications
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12023
_journal_page_last               12032
_journal_paper_doi               10.1021/ic401777x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C27 H55 K N4 Zn'
_chemical_formula_sum            'C27 H55 K N4 Zn'
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_chemical_name_systematic
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 ? 
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_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.0741(2)
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_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.2215
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_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
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_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35243
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.099
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_refine_diff_density_max         0.562
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     704
_refine_ls_number_reflns         12823
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0887
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+6.5827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                9380
_reflns_number_total             12823
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic401777x_si_002_4.cif
_cod_data_source_block           sdr1105
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4336446