2,2,5,5-Tetramethylhex-3-yne at 281K
Boese, Roland; Bläser, Dieter; Latz, Rüdiger; Bäumen, Anja; Acta Crystallographica Section C 55 (1999) IUC9900016–; doi:10.1107/S0108270199099746

data_2008286
_publ_section_title
;
 2,2,5,5-Tetramethylhex-3-yne at 281K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900016
_journal_paper_doi               10.1107/S0108270199099746
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C10 H18'
_chemical_formula_sum            'C10 H18'
_chemical_formula_weight         138.24
_chemical_melting_point          .299E-298
_chemical_name_systematic
;
2,2,5,5-tetramethyl-hex-3-yne
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.836(4)
_cell_length_b                   9.805(2)
_cell_length_c                   5.8130(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1016.6(4)
_computing_cell_refinement       P3-VMS
_computing_data_collection       'P3-VMS (Siemens, 1991a)'
_computing_data_reduction        'XDISK (Siemens, 1991b)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.564
_diffrn_measured_fraction_theta_max 0.564
_diffrn_measurement_device_type  'Nicolet R3m/V four-circle'
_diffrn_measurement_method       'Wyckoff-scan mode'
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4389
_diffrn_reflns_theta_full        39.90
_diffrn_reflns_theta_max         39.90
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.050
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylindrical
_exptl_crystal_F_000             312
_exptl_crystal_size_max          3
_exptl_crystal_size_rad          0.15
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_gt           0.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0801P)^2^+0.1442P] where P = Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.145
_reflns_number_gt                1688
_reflns_number_total             2001
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0089.cif
_cod_data_source_block           buaz0r
_cod_database_code               2008286