6,6-Bis[3-(dimethylamino)-1,1-dimethylpropyl]-2,2,4,4-tetramethyl-1,3,5-trioxa-2,4-disila-6-stannacyclohexane
Nicole Pieper; Markus Schürmann; Klaus Jurkschat; Acta Crystallographica Section C 54 (1998) 1097–1099; doi:10.1107/S0108270198003199

data_2007537
_publ_section_title
6,6-Bis[3-(dimethylamino)-1,1-dimethylpropyl]-2,2,4,4-tetramethyl-1,3,5-trioxa-2,4-disila-6-stannacyclohexane
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1097
_journal_page_last               1099
_journal_paper_doi               10.1107/S0108270198003199
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Sn (C4 H12 O3 Si2) (C7 H16 N)2]'
_chemical_formula_moiety         'C18 H44 N2 O3 Si2 Sn'
_chemical_formula_structural     '[Sn (C4 H12 O3 Si2) (C7 H16 N)2]'
_chemical_formula_sum            'C18 H44 N2 O3 Si2 Sn'
_chemical_formula_weight         511.42
_chemical_melting_point          358
_chemical_name_systematic
;
1,1-Bis(3-dimethylamino-1,1-dimethylpropyl)-3,3,5,5-tetramethyl-2,4,6-trioxa-
3,5-disila-1-stannacyclohexane
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0950(10)
_cell_length_b                   15.6240(10)
_cell_length_c                   18.3720(10)
_cell_measurement_reflns_used    30964
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      4.44
_cell_volume                     2610.7(4)
_computing_cell_refinement
;
 DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'Nonius Kappa CCD system'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method
;
360 frames via \w rotation (\D\w = 1\%) and two times 2 s per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30964
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         4.44
_diffrn_standards_decay_%        0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.433
_refine_ls_abs_structure_details 'Flack (1983) parameter = -0.03(2)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.940
_refine_ls_goodness_of_fit_obs   0.985
_refine_ls_hydrogen_treatment    H_atoms:_see_text_below
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_restrained_S_obs      0.985
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_obs          .0278
_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^)+(0.0239P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0547
_refine_ls_wR_factor_obs         .0509
_reflns_number_observed          3937
_reflns_number_total             4926
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1276.cif
_cod_data_source_block           jz1276
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not determined' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0239P)^2^] 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^)+(0.0239P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007537