1,14-Tetradecanediol
Naotake Nakamura; Taketoshi Sato; Acta Crystallographica Section C 55 (1999) 1687–1689; doi:10.1107/S0108270199008112

data_2009043
_publ_section_title
;
 1,14-Tetradecanediol
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1687
_journal_page_last               1689
_journal_paper_doi               10.1107/S0108270199008112
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C14 H30 O2'
_chemical_formula_sum            'C14 H30 O2'
_chemical_formula_weight         230.39
_chemical_name_common            tetradecane-1,14-diol
_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'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.820(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.9760(10)
_cell_length_b                   5.1968(8)
_cell_length_c                   27.955(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      31.5
_cell_volume                     721.3(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.018
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            1529
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        5.4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_meas      1.07
_exptl_crystal_density_method    'flotation in aqueous KI'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             260.00
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.80
_refine_ls_goodness_of_fit_ref   1.77
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1030
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_gt           0.050
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00250|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.109
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                1030
_reflns_number_total             1392
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ob1010.cif
_cod_data_source_block           1_14-tetradecanediol
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00250|Fo|^2^]' 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) + 0.00250|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        721.2(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C14 H30 O2 '
_cod_database_code               2009043