<i>n</i>-Octanol
Shallard-Brown, Howard A.; Watkin, David J.; Cowley, Andrew R.; Acta Crystallographica Section E 61 (2005) o213–o214; doi:10.1107/S1600536804032775

data_2205078
_publ_section_title
;
 <i>n</i>-Octanol
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o213
_journal_page_last               o214
_journal_paper_doi               10.1107/S1600536804032775
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C8 H18 O1'
_chemical_formula_moiety         'C8 H18 O1'
_chemical_formula_sum            'C8 H18 O'
_chemical_formula_weight         130.23
_chemical_name_systematic        n-Octanol
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                90
_cell_angle_beta                 91.723(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.2065(2)
_cell_length_b                   5.1845(2)
_cell_length_c                   38.9371(18)
_cell_measurement_reflns_used    1584
_cell_measurement_temperature    190
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     848.78(7)
_computing_cell_refinement       'DENZO and SCALEPACK'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            11803
_diffrn_reflns_theta_full        25.174
_diffrn_reflns_theta_max         27.364
_diffrn_reflns_theta_min         5.142
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1854
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.1254
_refine_ls_shift/su_max          0.000626
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F)+0.062 + 0.164P], where P = [max(F~o~^2^,0)+2F~c~^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1565
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                1854
_reflns_number_total             1854
_reflns_threshold_expression     I>-3u(I)
_cod_data_source_file            hg6120.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C8 H18 O1'
_cod_database_code               2205078
_cod_database_fobs_code          2205078