Nonadecane-1,19-diol
Naotake Nakamura; Kenjiro Uno; Yoshihiro Ogawa; Acta Crystallographica Section E 57 (2001) o485–o487; doi:10.1107/S1600536801007176

data_2200293
_publ_section_title
;
 Nonadecane-1,19-diol
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o485
_journal_page_last               o487
_journal_paper_doi               10.1107/S1600536801007176
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C19 H40 O2'
_chemical_formula_sum            'C19 H40 O2'
_chemical_formula_weight         300.52
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.213(5)
_cell_length_b                   52.870(3)
_cell_length_c                   5.061(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.2
_cell_measurement_theta_min      9.1
_cell_volume                     1930.0(18)
_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, 2000)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_measured_fraction_theta_full .9434
_diffrn_measured_fraction_theta_max .9434
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .014
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3390
_diffrn_reflns_theta_full        70.58
_diffrn_reflns_theta_max         70.58
_diffrn_standards_decay_%        2.95
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .486
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .757
_exptl_absorpt_correction_type   \y
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .04
_refine_diff_density_max         .09
_refine_diff_density_min         -.11
_refine_ls_extinction_coef       .043(5)
_refine_ls_extinction_method
'Zachariasen (1967), type 2, Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.42
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2110
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.05[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .137
_reflns_number_gt                1367
_reflns_number_total             2117
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ci6025.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        1930.0(10)
_cod_database_code               2200293
_cod_database_fobs_code          2200293