Octadecane-1,18-diol
Nakamura, Naotake; Watanabe, Ryoji; Acta Crystallographica Section E 57 (2001) o136–o138; doi:10.1107/S1600536801001052

data_2200225
_publ_section_title
;
 Octadecane-1,18-diol
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o136
_journal_page_last               o138
_journal_paper_doi               10.1107/S1600536801001052
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C18 H38 O2'
_chemical_formula_sum            'C18 H38 O2'
_chemical_formula_weight         286.50
_chemical_name_common            1,18-octadecanediol
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.04(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.998(2)
_cell_length_b                   5.220(2)
_cell_length_c                   34.853(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      20.1
_cell_measurement_theta_min      9.3
_cell_volume                     908.7(5)
_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
_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           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .046
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            2843
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         70.53
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        2.59
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .496
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .929
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             324
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .02
_refine_diff_density_max         .12
_refine_diff_density_min         -.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.671
_refine_ls_goodness_of_fit_ref   1.936
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     91
_refine_ls_number_reflns         991
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .078
_refine_ls_R_factor_gt           .045
_refine_ls_shift/esd_mean        .0000
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00053|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .072
_refine_ls_wR_factor_ref         .065
_reflns_number_gt                991
_reflns_number_total             1802
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6004.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        908.8(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200225
_cod_database_fobs_code          2200225