Neutral and Ionic Aluminum, Gallium, and Indium Compounds Carrying Two or Three Terminal Ethynyl Groups
Marcus Schiefer; N. Dastagiri Reddy; Hans-Jürgen Ahn; Andreas Stasch; Herbert W. Roesky; A. Christine Schlicker; Hans-Georg Schmidt; Mathias Noltemeyer; Denis Vidovic; Inorganic Chemistry 42 (2003) 4970–4976; doi:10.1021/ic0342806

data_4313970
_publ_section_title
;
 Neutral and Ionic Aluminum, Gallium, and Indium Compounds Carrying Two or
 Three Terminal Ethynyl Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4970
_journal_page_last               4976
_journal_paper_doi               10.1021/ic0342806
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C20 H34 Al Br O2'
_chemical_formula_weight         413.36
_chemical_name_systematic
;
compound 4
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.278(2)
_cell_length_b                   12.082(2)
_cell_length_c                   17.997(4)
_cell_measurement_temperature    203(2)
_cell_volume                     2234.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1261
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2920
_diffrn_reflns_theta_full        22.53
_diffrn_reflns_theta_max         22.53
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    1.888
_exptl_absorpt_correction_T_max  0.7039
_exptl_absorpt_correction_T_min  0.3515
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.689
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2902
_refine_ls_number_restraints     329
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0809
_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^)+(0.1637P)^2^+3.9978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2277
_reflns_number_gt                2291
_reflns_number_total             2902
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            ic0342806_04.cif
_cod_data_source_block           r1037
_cod_original_cell_volume        2233.8(8)
_cod_database_code               4313970