1,10-Decanediol
Nakamura, Naotake; Sato, Taketoshi; Acta Crystallographica Section C 55 (1999) 1685–1687; doi:10.1107/S0108270199008318

data_2009004
_publ_section_title
;
 1,10-Decanediol
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1685
_journal_page_last               1687
_journal_paper_doi               10.1107/S0108270199008318
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C10 H22 O2 '
_chemical_formula_sum            'C10 H22 O2'
_chemical_formula_weight         174.28
_chemical_name_common            1,10-decanediol
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90.0
_cell_angle_beta                 96.690(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   21.148(2)
_cell_length_b                   5.160(2)
_cell_length_c                   4.9400(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      9.5
_cell_volume                     535.4(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection
;MSC/AFC Diffractometer Control
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction
;TEXSAN
(Molecular Structure Corporation, 1995)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
;SAPI91
(Fan, 1991)
;
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       'Rigaku AFC5R'
_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  0.011
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2187
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         70.00
_diffrn_reflns_theta_min         4.21
_diffrn_standards_decay_%        3.96
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_meas      1.089
_exptl_crystal_density_method    'flotation method in aqueous KI solution'
_exptl_crystal_description       cube
_exptl_crystal_F_000             196.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.07
_refine_diff_density_min         -0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.359
_refine_ls_goodness_of_fit_ref   1.399
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     55
_refine_ls_number_reflns         804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/esd_mean        0.0000
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00126|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0731
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                804
_reflns_number_total             1281
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            cf1316.cif
_cod_data_source_block           1_10-decanediol
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00126|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) + 0.00126|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C10 H22 O2 '
_cod_database_code               2009004