Structure of the γ phase of erucic acid
Kaneko, F.; Yamazaki, K.; Kobayashi, M.; Kitagawa, Y.; Matsuura, Y.; Sato, K.; Suzuki, M.; Acta Crystallographica Section C 49 (1993) 1232–1234; doi:10.1107/S0108270193000071

data_2001654
_publ_section_title
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 Structure of the \g phase of erucic acid
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1232
_journal_page_last               1234
_journal_paper_doi               10.1107/S0108270193000071
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C22 H42 O2'
_chemical_formula_weight         338.57
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.65(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.492(2)
_cell_length_b                   4.674(6)
_cell_length_c                   49.390(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    221
_cell_measurement_theta_max      31
_cell_measurement_theta_min      19
_cell_volume                     2187(3)
_diffrn_measurement_device       4-circle
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            12964
_diffrn_reflns_theta_max         120
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.45
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.03
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.20
_refine_ls_goodness_of_fit_obs   1.52
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     385
_refine_ls_number_reflns         2789
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.026
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          2789
_reflns_number_total             3346
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            oh1011.cif
_cod_data_source_block           oh1011_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.008F^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)+0.008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2186.8(8)
_cod_database_code               2001654