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_2001514
_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            'C22 H62 In2 O2 Si6'
_chemical_formula_weight         756.90
_chemical_name_systematic
;
 Bis((trimethylsiloxy)bis(trimethylsilylmethyl)indium)
;
_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                104.40(2)
_cell_angle_beta                 93.43(3)
_cell_angle_gamma                94.66(2)
_cell_formula_units_Z            2
_cell_length_a                   9.887(4)
_cell_length_b                   11.879(4)
_cell_length_c                   17.586(6)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    153.0(10)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1987.1(13)
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            6013
_diffrn_reflns_theta_max         24.01
_diffrn_reflns_theta_min         4.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.049
_refine_ls_hydrogen_treatment
'Refinement of H-atom parameters? H atoms geometrically fixed?'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_obs          0.0260
_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^)+(0.0231P)^2^+1.4675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0627
_refine_ls_wR_factor_obs         0.0543
_reflns_number_observed          5071
_reflns_number_total             5968
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            hl1019.cif
_cod_data_source_block           inuit
_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^)+(0.0231P)^2^+1.4675P] 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^)+(0.0231P)^2^+1.4675P] 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        1987.1(12)
_cod_database_code               2001514