1:1 Complex of Octadecanoic Acid and 3-Pyridinecarboxamide
Amai, Makoto; Endo, Tomohiro; Nagase, Hiromasa; Ueda, Haruhisa; Nakagaki, Masayuki; Acta Crystallographica Section C 54 (1998) 1367–1369; doi:10.1107/S0108270197019227

data_2007656
_publ_section_title
;
 1:1 Complex of Octadecanoic Acid and 3-Pyridinecarboxamide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1367
_journal_page_last               1369
_journal_paper_doi               10.1107/S0108270197019227
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C18 H36 O2, C6 H6 N2 O1'
_chemical_formula_moiety         C18H36O2.C6H6N2O
_chemical_formula_sum            'C24 H42 N2 O3'
_chemical_formula_weight         406.607
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.924(6)
_cell_angle_beta                 92.317(8)
_cell_angle_gamma                92.088(6)
_cell_formula_units_Z            2
_cell_length_a                   5.4313(5)
_cell_length_b                   45.180(3)
_cell_length_c                   5.0355(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      27.8
_cell_volume                     1232.11(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MULTAN88 (Debaerdemaeker et al., 1988)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5966
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         5.88
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       0.179(5)
_refine_ls_extinction_method     'Zachariasen (1967) type 2, Gaussian isotropic'
_refine_ls_goodness_of_fit_all   2.427
_refine_ls_goodness_of_fit_obs   2.428
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     431
_refine_ls_number_reflns         4193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_obs          .042
_refine_ls_shift/esd_max         0.0040
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.056
_refine_ls_wR_factor_obs         .053
_reflns_number_observed          3231
_reflns_number_total             4193
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            oa1032.cif
_cod_data_source_block           oa1032
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|Fo|^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^(Fo) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1232.1(2)
_cod_database_code               2007656