1,15-Pentadecanediol
Nakamura, Naotake; Uno, Kenjiro; Watanabe, Ryoji; Ikeya, Tatsuhiro; Ogawa, Yoshihiro; Acta Crystallographica Section C 56 (2000) 903–904; doi:10.1107/S0108270100006272

data_2011100
_publ_section_title
;
 1,15-Pentadecanediol
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              903
_journal_page_last               904
_journal_paper_doi               10.1107/S0108270100006272
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C15 H32 O2 '
_chemical_formula_sum            'C15 H32 O2'
_chemical_formula_weight         244.42
_chemical_name_common            1,15-pentadecanediol
_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                   7.177(2)
_cell_length_b                   42.670(2)
_cell_length_c                   5.090(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      38.9
_cell_measurement_theta_min      35.4
_cell_volume                     1558.8(8)
_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      296.2
_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  .029
_diffrn_reflns_av_sigmaI/netI    .051
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2756
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         70.59
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        8.80
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .508
_exptl_absorpt_correction_T_max  .999
_exptl_absorpt_correction_T_min  .917
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             552.00
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .03
_refine_diff_density_max         .14
_refine_diff_density_min         -.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.387
_refine_ls_goodness_of_fit_ref   1.516
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .0787
_refine_ls_R_factor_gt           .0487
_refine_ls_shift/esd_mean        .0000
_refine_ls_shift/su_max          .0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0658
_refine_ls_wR_factor_ref         .0582
_reflns_number_gt                1165
_reflns_number_total             1734
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1141.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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00063|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) + 0.00063|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1559.0(8)
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C15 H32 O2 '
_cod_database_code               2011100
_cod_database_fobs_code          2011100