The <i>C</i> form of <i>n</i>-hexadecanoic acid
Moreno, Evelyn; Cordobilla, Raquel; Calvet, Teresa; Lahoz, Fernando J.; Balana, Ana I.; Acta Crystallographica Section C 62 (2006) o129–o131; doi:10.1107/S0108270106003106

data_2014316
_publ_section_title
;
 The <i>C</i> form of <i>n</i>-hexadecanoic acid
;
_journal_coeditor_code           DN3001
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o129
_journal_page_last               o131
_journal_paper_doi               10.1107/S0108270106003106
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H32 O2'
_chemical_formula_moiety         'C16 H32 O2'
_chemical_formula_sum            'C16 H32 O2'
_chemical_formula_weight         256.42
_chemical_name_systematic
;
n-hexadecanoic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.447(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.620(11)
_cell_length_b                   4.9487(16)
_cell_length_c                   9.406(3)
_cell_measurement_reflns_used    2055
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.0525
_cell_measurement_theta_min      2.2875
_cell_volume                     1658.0(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w rotations with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14859
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.482
_exptl_crystal_size_mid          0.459
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.212
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0921
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1015P)^2^+1.0414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2406
_refine_ls_wR_factor_ref         0.2625
_reflns_number_gt                1918
_reflns_number_total             2912
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3001.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014316