1,21-Henicosanediol
Naotake Nakamura; Kenjiro Uno; Yoshihiro Ogawa; Acta Crystallographica Section C 56 (2000) 1389–1390; doi:10.1107/S0108270100011288

data_2011514
_publ_section_title
;
 1,21-Henicosanediol
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1389
_journal_page_last               1390
_journal_paper_doi               10.1107/S0108270100011288
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C21 H44 O2'
_chemical_formula_sum            'C21 H44 O2'
_chemical_formula_weight         328.58
_chemical_name_common            1,21-Henicosanediol
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.247(4)
_cell_length_b                   57.940(3)
_cell_length_c                   5.048(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      13.9
_cell_measurement_theta_min      9.2
_cell_volume                     2120(2)
_computing_data_collection
;MSC/AFC Diffractometer Control Software (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      296(2)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w
_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  .022
_diffrn_reflns_av_sigmaI/netI    .037
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       70
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3723
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         70.57
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .477
_exptl_absorpt_correction_T_max  .999
_exptl_absorpt_correction_T_min  .825
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .05
_refine_diff_density_max         .11
_refine_diff_density_min         -.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.670
_refine_ls_goodness_of_fit_ref   1.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1583
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .076
_refine_ls_R_factor_gt           .051
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00106|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .090
_refine_ls_wR_factor_ref         .083
_reflns_number_gt                1583
_reflns_number_total             2355
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1020.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        2119.0(10)
_cod_database_code               2011514
_cod_database_fobs_code          2011514