The centrosymmetric dimer of dichloro(trimethylsiloxy)aluminium
Kouvetakis, John; Ritter, Cole; Groy, Thomas L.; Acta Crystallographica Section C 56 (2000) e564–e564; doi:10.1107/S0108270100017261

data_2011646
_publ_section_title
;
 The centrosymmetric dimer of dichloro(trimethylsiloxy)aluminium
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e564
_journal_page_last               e564
_journal_paper_doi               10.1107/S0108270100017261
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Al2 Cl4 (C3 H9 Si)2]'
_chemical_formula_moiety         'C6 H18 Al2 Cl4 O2 Si2'
_chemical_formula_sum            'C6 H18 Al2 Cl4 O2 Si2'
_chemical_formula_weight         374.14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'SHELXTL XL'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.7860(14)
_cell_length_b                   9.1740(18)
_cell_length_c                   14.982(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    176(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13
_cell_volume                     914.2(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_publication_material  'XL in SHELXTL'
_computing_structure_refinement  'XL in SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'XS in SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      176(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .0490
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1602
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .861
_exptl_absorpt_correction_T_max  .879
_exptl_absorpt_correction_T_min  .806
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cleaved fragment'
_exptl_crystal_F_000             384
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .633
_refine_diff_density_min         -.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          .088
_refine_ls_R_factor_gt           .054
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0658P)^2^+1.6734P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .155
_reflns_number_gt                1128
_reflns_number_total             1602
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0441.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011646
_cod_database_fobs_code          2011646