#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/7050150.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7050150 _journal_name_full 'New J.Chem.(Nouv.J.Chim.)' _journal_year 2004 _publ_section_title ; On the crystal structures and melting point alternation of the n-alkyl carboxylic acids ; _publ_author_name 'Andrew Bond' _chemical_name_common 'decanoic acid' _chemical_name_systematic 'decanoic acid' _chemical_melting_point 305 _chemical_formula_moiety 'C10 H20 O2' _chemical_formula_sum 'C10 H20 O2' _chemical_formula_weight 172.26 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 22.8440(16) _cell_length_b 4.9612(3) _cell_length_c 9.3977(6) _cell_angle_alpha 90.00 _cell_angle_beta 93.559(4) _cell_angle_gamma 90.00 _cell_volume 1063.02(12) _cell_formula_units_Z 4 _cell_measurement_temperature 170(2) _cell_measurement_reflns_used 30834 _cell_measurement_theta_min 2.91 _cell_measurement_theta_max 27.48 _exptl_crystal_description cylinder _exptl_crystal_colour colourless _exptl_crystal_size_length 0.35 _exptl_crystal_size_rad 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.076 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 384 _exptl_absorpt_coefficient_mu 0.072 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.753 _exptl_absorpt_correction_T_max 0.987 _exptl_absorpt_process_details 'Sortav Blessing (1995)' _diffrn_ambient_temperature 170(2) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method 'Thin slice \w and \f scans' _diffrn_standards_number 0 _diffrn_reflns_number 8141 _diffrn_reflns_av_R_equivalents 0.1061 _diffrn_reflns_av_sigmaI/netI 0.0769 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 4.20 _diffrn_reflns_theta_max 27.53 _diffrn_measured_fraction_theta_max 0.914 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.914 _reflns_number_total 2242 _reflns_number_gt 1549 _reflns_threshold_expression I>2\s(I) ; HKL Denzo and Scalepack (Otwinowski & Minor, 1997) ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1063P)^2^+0.6578P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2242 _refine_ls_number_parameters 113 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1261 _refine_ls_R_factor_gt 0.0925 _refine_ls_wR_factor_ref 0.2350 _refine_ls_wR_factor_gt 0.2108 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_restrained_S_all 1.091 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.685 _refine_diff_density_min -0.359 _refine_diff_density_rms 0.069 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.50744(8) 0.7376(4) 0.37148(19) 0.0430(5) Uani 1 1 d D . . H1 H 0.4875(12) 0.679(6) 0.438(3) 0.052 Uiso 1 1 d D . . O2 O 0.56454(8) 0.3878(4) 0.43117(18) 0.0413(5) Uani 1 1 d . . . C1 C 0.55189(11) 0.5867(5) 0.3551(3) 0.0333(6) Uani 1 1 d . . . C2 C 0.58850(11) 0.6667(5) 0.2349(2) 0.0345(6) Uani 1 1 d . . . H2A H 0.6005 0.8570 0.2490 0.041 Uiso 1 1 calc R . . H2B H 0.5636 0.6574 0.1449 0.041 Uiso 1 1 calc R . . C3 C 0.64314(11) 0.4993(5) 0.2171(2) 0.0330(6) Uani 1 1 d . . . H3A H 0.6696 0.5142 0.3043 0.040 Uiso 1 1 calc R . . H3B H 0.6320 0.3075 0.2046 0.040 Uiso 1 1 calc R . . C4 C 0.67523(11) 0.5924(5) 0.0895(3) 0.0389(6) Uani 1 1 d . . . H4A H 0.6493 0.5636 0.0025 0.047 Uiso 1 1 calc R . . H4B H 0.6823 0.7887 0.0986 0.047 Uiso 1 1 calc R . . C5 C 0.73296(12) 0.4560(6) 0.0691(3) 0.0412(7) Uani 1 1 d . . . H5A H 0.7262 0.2597 0.0586 0.049 Uiso 1 1 calc R . . H5B H 0.7592 0.4843 0.1556 0.049 Uiso 1 1 calc R . . C6 C 0.76333(12) 0.5573(6) -0.0593(3) 0.0415(7) Uani 1 1 d . . . H6A H 0.7377 0.5202 -0.1458 0.050 Uiso 1 1 calc R . . H6B H 0.7677 0.7553 -0.0510 0.050 Uiso 1 1 calc R . . C7 C 0.82299(12) 0.4367(6) -0.0796(3) 0.0455(7) Uani 1 1 d . . . H7A H 0.8486 0.4702 0.0075 0.055 Uiso 1 1 calc R . . H7B H 0.8187 0.2391 -0.0906 0.055 Uiso 1 1 calc R . . C8 C 0.85287(12) 0.5456(6) -0.2063(3) 0.0443(7) Uani 1 1 d . . . H8A H 0.8276 0.5080 -0.2935 0.053 Uiso 1 1 calc R . . H8B H 0.8561 0.7438 -0.1965 0.053 Uiso 1 1 calc R . . C9 C 0.91282(13) 0.4336(7) -0.2264(3) 0.0559(8) Uani 1 1 d . . . H9A H 0.9099 0.2350 -0.2341 0.067 Uiso 1 1 calc R . . H9B H 0.9385 0.4753 -0.1405 0.067 Uiso 1 1 calc R . . C10 C 0.94147(15) 0.5395(8) -0.3555(3) 0.0638(10) Uani 1 1 d . . . H10A H 0.9799 0.4536 -0.3620 0.096 Uiso 1 1 calc R . . H10B H 0.9466 0.7350 -0.3468 0.096 Uiso 1 1 calc R . . H10C H 0.9166 0.4985 -0.4415 0.096 Uiso 1 1 calc R . .