<i>n</i>-Decane
Bond, Andrew D.; Davies, John E.; Acta Crystallographica Section E 58 (2002) o196–o197; doi:10.1107/S1600536802001332

data_2200853
_publ_section_title
;
 <i>n</i>-Decane
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o196
_journal_page_last               o197
_journal_paper_doi               10.1107/S1600536802001332
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C10 H22'
_chemical_formula_moiety         'C10 H22'
_chemical_formula_sum            'C10 H22'
_chemical_formula_weight         142.28
_chemical_melting_point          243
_chemical_name_common            n-decane
_chemical_name_systematic        n-decane
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                85.9740(10)
_cell_angle_beta                 81.463(7)
_cell_angle_gamma                74.652(6)
_cell_formula_units_Z            1
_cell_length_a                   4.1741(4)
_cell_length_b                   4.7239(6)
_cell_length_c                   13.5066(15)
_cell_measurement_reflns_used    3994
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     253.85(5)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
 HKL SCALEPACK and DENZO (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
'XP (Sheldrick, 1993) and CAMERON (Watkin et al., 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .975
_diffrn_measured_fraction_theta_max .975
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin-slice \w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0686
_diffrn_reflns_av_sigmaI/netI    .0554
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2851
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         4.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .051
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    .931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             82
_exptl_crystal_size_rad          .15
_refine_diff_density_max         .221
_refine_diff_density_min         -.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          .0682
_refine_ls_R_factor_gt           .0541
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0856P)^2^+0.0416P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1676
_refine_ls_wR_factor_ref         .1807
_reflns_number_gt                865
_reflns_number_total             1122
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6142.cif
_cod_data_source_block           I
_cod_database_code               2200853
_cod_database_fobs_code          2200853