<i>meso</i>-3,6-Dimethyl-3,6-bis(<i>tert</i>-butyldimethylsilyloxy)-1,7-octadiyne
Wicki, Andreas; Grüschow, Sabine; Lüthi, Therese; von Grothe, Julia; Capelli, Silvia; Hauser, Jürg; Keese, Reinhart; Acta Crystallographica Section C 54 (1998) 382–384; doi:10.1107/S0108270197016855

data_2007124
_publ_section_title
<i>meso</i>-3,6-Dimethyl-3,6-bis(<i>tert</i>-butyldimethylsilyloxy)-1,7-octadiyne
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              382
_journal_page_last               384
_journal_paper_doi               10.1107/S0108270197016855
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C22 H42 O2 Si2'
_chemical_formula_weight         394.74
_chemical_name_systematic
;
 3,3'-dimethyl-3,3'-bis-(tert-butyldimethylsilyloxy)-octa-1,1'-diyne
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4580(10)
_cell_length_b                   7.5690(10)
_cell_length_c                   12.7680(10)
_cell_measurement_reflns_used    3153
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      1.46
_cell_volume                     1344.4(2)
_computing_cell_refinement       'SAINT (Siemens 1996a)'
_computing_data_collection       'SMART (Siemens 1996a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.830
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device_type  'Siemens SMART CCD System'
_diffrn_measurement_method
;
\w scans (1271 frames, 0.30\%, 10 s, detector distance
5.5 cm, detector angle 23.0\%)
;
_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  0.060
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6368
_diffrn_reflns_theta_full        26.60
_diffrn_reflns_theta_max         26.60
_diffrn_reflns_theta_min         1.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    .975
_exptl_crystal_density_meas      .940(10)
_exptl_crystal_density_method    'flotation in water--ethanaol'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment
'H atoms treated by a mixture of independent and constrained refinement'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0629P)^2^+0.452P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.154
_reflns_number_gt                1964
_reflns_number_total             2522
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1151.cif
_cod_data_source_block           diin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0629P)^2^+0.452P] 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^)+(0.0629P)^2^+0.452P] 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               2007124