Neutral ligand induced methane elimination from rare-earth metal tetramethylaluminates up to the six-coordinate carbide state
Venugopal, Ajay; Kamps, Ina; Bojer, Daniel; Berger, Raphael J. F.; Mix, Andreas; Willner, Alexander; Neumann, Beate; Stammler, Hans-Georg; Mitzel, Norbert W.; Dalton Transactions  (2009) 5755–; doi:10.1039/b905271b

data_7001729
_publ_section_title
;
 Neutral ligand induced methane elimination from rare-earth metal
 tetramethylaluminates up to the six-coordinate carbide state
;
_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              5755
_journal_paper_doi               10.1039/b905271b
_journal_year                    2009
_chemical_formula_sum            'C19 H41 Al2 N3'
_chemical_formula_weight         365.51
_chemical_name_common
;1,3,5-Trimethyl-1,3,5-triazacyclohexane -
Bis(trimethylaluminium)-Adduct
;
_chemical_name_systematic
;
1,3,5-Trimethyl-1,3,5-triazacyclohexane - Bis(trimethylaluminium)-Adduct
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.978(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6826(15)
_cell_length_b                   29.104(4)
_cell_length_c                   7.8399(11)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      26.93
_cell_measurement_theta_min      4.60
_cell_volume                     2419.4(6)
_computing_cell_refinement       'STOE IPDS-1 software package'
_computing_data_collection       'STOE IPDS-1 software package'
_computing_data_reduction        'STOE IPDS-1 software package'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       '\phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1258
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            32699
_diffrn_reflns_theta_full        26.93
_diffrn_reflns_theta_max         26.93
_diffrn_reflns_theta_min         4.60
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0430P)^2^+0.8252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                3367
_reflns_number_total             4985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905271b.txt
_cod_data_source_block           compound_2_CCDC_679432
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2419.5(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7001729