Structure of bis-μ-[(trimethylsilylmethanolato-<i>O</i>)-bis(trimethylsilylmethyl)gallium] and bis-μ-[(trimethylsilylmethanolato-<i>O</i>)-bis(trimethylsilylmethyl)indium]
Dembowski, U.; Pape, T.; Herbst-Irmer, R.; Pohl, E.; Roesky, H. W.; Sheldrick, G. M.; Acta Crystallographica Section C 49 (1993) 1309–1311; doi:10.1107/S0108270192013337

data_2001513
_publ_section_title
;Structure of
 bis-\m-[(trimethylsilylmethanolato-<i>O</i>)-bis(trimethylsilylmethyl)gallium]
 and
 bis-\m-[(trimethylsilylmethanolato-<i>O</i>)-bis(trimethylsilylmethyl)indium]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1309
_journal_page_last               1311
_journal_paper_doi               10.1107/S0108270192013337
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C24 H66 Ga2 O2 Si6'
_chemical_formula_weight         694.75
_chemical_name_systematic
;
 Bis[(trimethylsilylmethoxy)bis(trimethylsilylmethyl)gallium]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.860(10)
_cell_angle_beta                 104.160(10)
_cell_angle_gamma                90.620(10)
_cell_formula_units_Z            2
_cell_length_a                   12.240(2)
_cell_length_b                   12.642(2)
_cell_length_c                   14.039(2)
_cell_measurement_reflns_used    57
_cell_measurement_temperature    153.0(10)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     2039.5(6)
_computing_cell_refinement       'Stoe DIF4, version 7.08'
_computing_data_collection       'Stoe DIF4, version 7.08'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 19??)'
_computing_publication_material  SHELXL-92
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXS-92 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153.0(10)
_diffrn_measurement_device       'Stoe-Siemens AED four-circle'
_diffrn_measurement_method       'Profile data from 2\q/\w'
_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  0.1159
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7716
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         4.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.526
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.109
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment
'Refinement of H-atom parameters? H atoms geometrically fixed?'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_obs          0.0441
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+3.2018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1015
_refine_ls_wR_factor_obs         0.0822
_reflns_number_observed          5248
_reflns_number_total             7139
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            hl1019.cif
_cod_data_source_block           dega
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' calc
w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+3.2018P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+3.2018P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2039.5(5)
_cod_database_code               2001513