1,11-Undecanediol
Naotake Nakamura; Shigetaka Setodoi; Tatsuhiro Ikeya; Acta Crystallographica Section C 55 (1999) 789–791; doi:10.1107/S0108270198018253

data_2008490
_publ_contact_author
;
    Professor Dr. Naotake Nakamura
    Department of Chemistry,
    Faculty of Science and Engineering,
    Ritsumeikan University
    1-1-1, Nojihigashi,
    Kusatsu,
    Shiga 525-8577,
    Japan
;
_publ_section_title
;
 1,11-Undecanediol
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              789
_journal_page_last               791
_journal_paper_doi               10.1107/S0108270198018253
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C11 H24 O2'
_chemical_formula_sum            'C11 H24 O2'
_chemical_formula_weight         188.31
_chemical_name_common            1,11-undecanediol
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.145(4)
_cell_length_b                   32.419(9)
_cell_length_c                   5.142(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      13.2
_cell_measurement_theta_min      5.1
_cell_volume                     1191.1(9)
_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_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.036
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            3541
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        3.77
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_density_meas      1.049
_exptl_crystal_density_method    'flotation method in KI(aq)'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             424.00
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.334
_refine_ls_goodness_of_fit_obs   1.380
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_obs          .0499
_refine_ls_shift/esd_max         0.0004
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00141|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0771
_refine_ls_wR_factor_obs         .0700
_reflns_number_observed          1341
_reflns_number_total             1736
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            ob1004.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00141|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) + 0.00141|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 21 21   '
_cod_original_formula_sum        'C11 H24 O2 '
_cod_database_code               2008490