Heterobimetallic metallation studies of N,N-dimethylphenylethylamine (DMPEA): benzylic C-H bond cleavage/dimethylamino capture or intact DMPEA complex.
Kennedy, Alan R.; Mulvey, Robert E.; Ramsay, Donna L.; Robertson, Stuart D.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5875–5887; doi:10.1039/c5dt00247h

data_7034078
_publ_section_title
;
 Heterobimetallic metallation studies of N,N-dimethylphenylethylamine
 (DMPEA): benzylic C-H bond cleavage/dimethylamino capture or intact DMPEA
 complex.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5875
_journal_page_last               5887
_journal_paper_doi               10.1039/c5dt00247h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C21 H49 N4 Na Zn'
_chemical_formula_sum            'C21 H49 N4 Na Zn'
_chemical_formula_weight         446.00
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
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_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2015-01-07 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.4328(3)
_cell_length_b                   18.1148(3)
_cell_length_c                   18.7053(3)
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_cell_measurement_temperature    123(2)
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_cell_measurement_theta_min      3.3935
_cell_volume                     5229.29(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
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_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_number            38726
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         73.09
_diffrn_reflns_theta_min         4.44
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60698
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.622
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_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     257
_refine_ls_number_reflns         5215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+2.3933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                5062
_reflns_number_total             5215
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c5dt00247h2.cif
_cod_data_source_block           srdr1202
_cod_depositor_comments
'Adding full bibliography for 7034078--7034081.cif.'
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               7034078