2,4,7,9-Tetra-<i>tert</i>-butyl-1,3,7,9-decatetraene
Overby, J.S.; Hanusa, T.P.; Acta Crystallographica Section C 51 (1995) 313–315; doi:10.1107/S0108270194006426

data_2010429
_publ_section_title
;
 2,4,7,9-Tetra-<i>tert</i>-butyl-1,3,7,9-decatetraene
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              313
_journal_page_last               315
_journal_paper_doi               10.1107/S0108270194006426
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C26 H46'
_chemical_formula_sum            'C26 H46'
_chemical_formula_weight         358.65
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 94.370(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.559(2)
_cell_length_b                   12.464(2)
_cell_length_c                   10.478(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      16.7
_cell_measurement_theta_min      10
_cell_volume                     1244.8(4)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2462
_diffrn_reflns_theta_max         25.05
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.049
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.12
_refine_ls_extinction_coef       ' refined second parameter, 1.3756E-6'
_refine_ls_extinction_method     'estimated from low-angle data'
_refine_ls_goodness_of_fit_obs   1.54
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     119
_refine_ls_number_reflns         789
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          789
_reflns_number_total             2320
_reflns_observed_criterion       F>3.00\s(F)
_cod_data_source_file            as1115.cif
_cod_data_source_block           as1115_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1244.7(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010429