Crystal structures of titanium-aluminium and -gallium complexes bearing two <i>μ<sub>2</sub></i> -CH<sub>3</sub> units.
Oswald, Tim; Diekmann, Mira; Frey, Annika; Schmidtmann, Marc; Beckhaus, Rüdiger; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 691–693; doi:10.1107/S2056989017004856

data_2311366
_publ_section_title
;
 Crystal structures of titanium-aluminium and -gallium complexes bearing
 two <i>\m<sub>2</sub></i> -CH<sub>3</sub> units.
;
_journal_coeditor_code           WM5378
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              691
_journal_page_last               693
_journal_paper_doi               10.1107/S2056989017004856
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Al Ti (C H3)3 (C10 H15) (C15 H18)]'
_chemical_formula_moiety         'C28 H42 Al Ti'
_chemical_formula_sum            'C28 H42 Al Ti'
_chemical_formula_weight         453.49
_chemical_name_systematic
'[\m-1(\h^5^)-(Adamantan-1-yl-2\k<i>C</i>^1^)cycylopentadienyl]di-\m~2~-methyl-methyl-2\k<i>C</i>-[1(\h^5^)-pentamethylcyclopentadienyl]-aluminiumtitanium(III)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.417(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1618(5)
_cell_length_b                   19.8355(8)
_cell_length_c                   10.0403(6)
_cell_measurement_reflns_used    7286
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.35
_cell_volume                     2421.3(2)
_computing_cell_refinement
;
IPDS (Stoe, 1999)
;
_computing_data_collection
;
IPDS (Stoe, 1999)
;
_computing_data_reduction
;
X-RED (Stoe, 1999)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.274
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0350P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                3201
_reflns_number_total             4572
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5378sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311366
_shelx_estimated_absorpt_t_min   0.809
_shelx_estimated_absorpt_t_max   0.957
_shelx_hkl_checksum              80869
_shelx_res_checksum              72430