Synthesis and X-ray Crystal Structures of Novel Al−Bi and Ga−Bi Compounds†
Kuczkowski, Andreas; Thomas, Florian; Schulz, Stephan; Nieger, Martin; Organometallics 19 (2000) 5758–; doi:10.1021/om0007365

data_4077653
_publ_section_title
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 Synthesis and X-ray Crystal Structures of Novel Al&#x2212;Bi and
 Ga&#x2212;Bi Compounds&#x2020;
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_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5758
_journal_paper_doi               10.1021/om0007365
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C21 H48 Bi Ga'
_chemical_formula_weight         579.29
_chemical_name_systematic
; 
 Tri-isopropylbismut-tris(tert.butyl)gallium-adduct 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.081(2)
_cell_angle_beta                 89.859(2)
_cell_angle_gamma                67.948(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9595(4)
_cell_length_b                   10.2084(4)
_cell_length_c                   14.9286(4)
_cell_measurement_reflns_used    21505
_cell_measurement_temperature    123(2)
_cell_volume                     1260.20(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       Collect
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 2 deg.'
_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  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18104
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    8.042
_exptl_absorpt_correction_T_max  '0.5773 (0.5002; theor.)'
_exptl_absorpt_correction_T_min  '0.2134 (0.2384; theor.)'
_exptl_absorpt_correction_type   'empirical from multiple refl.'
_exptl_absorpt_process_details   'XEMP (Siemens, 1992)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.310
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4428
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0261P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                4059
_reflns_number_total             4428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0007365.cif
_cod_data_source_block           schu47_x_compound_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_sg_symbol_H-M      'P-1 (No.2)'
_cod_database_code               4077653