1,16-Hexadecanediol, C~16~H~34~O~2~
Nakamura, N.; Yamamoto, T.; Acta Crystallographica Section C 50 (1994) 946–948; doi:10.1107/S0108270193011849

data_2009803
_publ_section_title
;
 1,16-Hexadecanediol, C~16~H~34~O~2~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              946
_journal_page_last               948
_journal_paper_doi               10.1107/S0108270193011849
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H34 O2'
_chemical_formula_weight         258.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_type_scat_source
'International Tables for Crystallography (1992, Vol. C)'
_cell_angle_alpha                90
_cell_angle_beta                 91.71(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   31.396(2)
_cell_length_b                   5.2070(10)
_cell_length_c                   4.980(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      26.625
_cell_volume                     813.8(4)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1543
_diffrn_reflns_theta_max         60.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.48
_exptl_absorpt_correction_T_max  1.13
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_meas      1.05
_exptl_crystal_density_method    'the density gradient tube method'
_exptl_crystal_description       'Thin plates'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.74
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     83
_refine_ls_number_reflns         678
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F~o~)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.079
_reflns_number_observed          678
_reflns_number_total             1369
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            oh1052.cif
_cod_data_source_block           oh1052_structure_1_of_1
_cod_depositor_comments
;
 Changing the space group from '-P 2yac' to '-P 2yn' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-04

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F~o~)' 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^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        813.8(3)
_cod_original_sg_symbol_Hall     '-P 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009803