Tetrakis(2-methyl-2-phenylpropyl)stannane at 150K
Low, John Nicolson; Wardell, J. L; Acta Crystallographica Section C 56 (2000) e3–e3; doi:10.1107/S010827019901598X

data_2010562
_publ_section_title
;
 Tetrakis(2-methyl-2-phenylpropyl)stannane at 150K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e3
_journal_page_last               e3
_journal_paper_doi               10.1107/S010827019901598X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Sn (C10 H13)4]'
_chemical_formula_moiety         'C40 H52 Sn'
_chemical_formula_sum            'C40 H52 Sn'
_chemical_formula_weight         651.51
_chemical_name_common            tetra(neophyl)tin
_chemical_name_systematic
;
tetrakis(2-methyl-2-phenylpropyl)stannane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.5178(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9224(4)
_cell_length_b                   9.9590(2)
_cell_length_c                   25.6952(6)
_cell_measurement_reflns_used    7414
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.51
_cell_volume                     3448.96(15)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_publication_material
'SHELXL97  and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .939
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .064
_diffrn_reflns_av_sigmaI/netI    .0863
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24777
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .766
_exptl_absorpt_correction_T_max  .973
_exptl_absorpt_correction_T_min  .927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          .300
_exptl_crystal_size_mid          .100
_exptl_crystal_size_min          .025
_refine_diff_density_max         .828
_refine_diff_density_min         -.737
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         7414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .989
_refine_ls_R_factor_all          .075
_refine_ls_R_factor_gt           .038
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0265P)^2^+1.4792P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .088
_reflns_number_gt                5147
_reflns_number_total             7414
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0190.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 'w =
1/[\s^2^(Fo^2^)+(0.0265P)^2^+1.4792P] 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^)+(0.0265P)^2^+1.4792P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010562
_cod_database_fobs_code          2010562