Double-layered polytypic structure of the B form of octadecanoic acid, C~18~H~36~O~2~
Kaneko, F.; Sakashita, H.; Kobayashi, M.; Kitagawa, Y.; Matsuura, Y.; Suzuki, M.; Acta Crystallographica Section C 50 (1994) 245–247; doi:10.1107/S010827019300736X

data_2009481
_publ_section_title
;
 Double-layered polytypic structure of the B form of octadecanoic acid,
 C~18~H~36~O~2~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              245
_journal_page_last               247
_journal_paper_doi               10.1107/S010827019300736X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C18 H36 O2'
_chemical_formula_weight         284.48
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   7.4040(10)
_cell_length_b                   5.5910(10)
_cell_length_c                   87.662(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      38
_cell_measurement_theta_min      21
_cell_volume                     3628.8(9)
_computing_data_collection
;Rigaku AFC-5 with software AFCM made by Research Center for Protein
 Engineering, Institute for Protein Research Center, Osaka University, Japan.
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_publication_material
'POTP (Yasuoka, Kimura & Mizuma, 1979); DAPH (Ashida, 1979)'
_computing_structure_refinement  'HBLS-V, FMLS (Ashida, 1979)'
_diffrn_measurement_device       'Rigaku AFC-5 four-circle diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       101
_diffrn_reflns_limit_l_min       -101
_diffrn_reflns_number            13071
_diffrn_reflns_theta_max         125
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  45
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.468
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.04
_exptl_crystal_density_meas      1.03
_exptl_crystal_density_method    'sink and float method'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.10
_refine_ls_goodness_of_fit_obs   1.66
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     325
_refine_ls_number_reflns         2198
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.086
_reflns_number_observed          2198
_reflns_number_total             2921
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            oh1030.cif
_cod_data_source_block           oh1030_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0008F^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^(F) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3628.7(7)
_cod_database_code               2009481