#------------------------------------------------------------------------------ #$Date: 2014-04-03 17:34:42 +0300 (Thu, 03 Apr 2014) $ #$Revision: 108860 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/04/2300455.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2300455 loop_ _publ_author_name 'Schreyer, Martin' 'Guo, Liangfeng' 'Thirunahari, Satyanarayana' 'Gao, Feng' 'Garland, Marc' _publ_section_title ; Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods ; _journal_coeditor_code to5064 _journal_issue 2 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 659 _journal_page_last 667 _journal_paper_doi 10.1107/S1600576714003379 _journal_volume 47 _journal_year 2014 _chemical_compound_source Sigma _chemical_formula_analytical 'C8 H9 N O2' _chemical_formula_iupac 'C8 H9 N O2' _chemical_formula_moiety 'C8 H9 N O2' _chemical_formula_structural 'C8 H9 N O2' _chemical_formula_sum 'C8 H9 N O2' _chemical_formula_weight 151.17 _chemical_name_common Paracetamol _chemical_name_systematic N-(4-hydroxyphenyl)ethanamide _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 82.587855(24) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_b 9.38544(22) _cell_length_c 7.101660(36) _cell_measurement_temperature 298 _cell_volume 774.27(4) _computing_cell_refinement 'Topas v4.2 (Bruker AXS GmbH, 2009)' _computing_data_collection unknown _computing_data_reduction 'Topas v4.2 (Bruker AXS GmbH, 2009)' _computing_molecular_graphics 'Diamond 3.1f' _computing_publication_material CSD _computing_structure_refinement 'Topas v4.2 (Bruker AXS GmbH, 2009)' _computing_structure_solution 'Topas v4.2 (Bruker AXS GmbH, 2009)' _diffrn_ambient_temperature 298 _diffrn_detector Vantec _diffrn_detector_type 'gas filled PSD' _diffrn_measurement_device_type 'Bruker D8' _diffrn_radiation_monochromator none _diffrn_radiation_wavelength 1.54180 _diffrn_source 'sealed X-ray tube' _diffrn_source_target Cu _exptl_absorpt_coefficient_mu 0.778 _exptl_crystal_density_diffrn 1.297 _exptl_crystal_F_000 320 _pd_char_colour colourless _pd_meas_2theta_range_inc 0.0167 _pd_meas_2theta_range_max 130 _pd_meas_2theta_range_min 7.5 _pd_meas_number_of_points 7333 _pd_meas_scan_method step _pd_proc_2theta_range_inc 0.0167 _pd_proc_2theta_range_max 130 _pd_proc_2theta_range_min 7.5 _pd_proc_ls_background_function 'Chebychev of order 3' _pd_proc_ls_pref_orient_corr 'Spherical Harmonics Order 2' _pd_proc_ls_profile_function 'fundamental parameter' _pd_proc_ls_prof_R_factor 0.141 _pd_proc_ls_prof_wR_expected 0.011 _pd_proc_ls_prof_wR_factor 0.188 _refine_ls_goodness_of_fit_all 17.2 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type fullcycle _refine_ls_number_constraints 5 _refine_ls_number_parameters 25 _refine_ls_number_restraints 0 _refine_ls_R_I_factor 0.080 _refine_ls_shift/su_max .01 _refine_ls_structure_factor_coef Inet _refine_ls_weighting_details 1/[Y~i~+\s(Y~i~)] _refine_ls_weighting_scheme sigma _[local]_cod_data_source_file to5064sup1.cif _[local]_cod_data_source_block paracetamol _cod_original_cell_volume 774.2655(93) _cod_database_code 2300455 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv C1 C 4 0.07012(43) -0.14232(12) 0.56914(45) 1 0.0409(5) C2 C 4 0.00093(50) -0.141255(64) 0.74817(30) 1 0.0409(5) C3 C 4 0.04081(26) -0.23309(25) 0.42333(54) 1 0.0409(5) C4 C 4 -0.09711(40) -0.23059(14) 0.78128(25) 1 0.0409(5) C5 C 4 -0.05720(16) -0.32247(32) 0.45633(49) 1 0.0409(5) C6 C 4 -0.12617(24) -0.32126(27) 0.63520(35) 1 0.0409(5) C7 C 4 0.22272(37) 0.00356(26) 0.67761(50) 1 0.0409(5) C8 C 4 0.33254(40) 0.08763(26) 0.63018(61) 1 0.0409(5) N1 N 4 0.16827(49) -0.053863(14) 0.53368(49) 1 0.0409(5) O1 O 4 -0.22024(17) -0.40702(37) 0.66695(31) 1 0.0409(5) O2 O 4 0.18236(31) -0.01363(51) 0.84162(54) 1 0.0409(5) H1 H 4 0.02351(62) -0.070251(60) 0.86296(26) 1 0.0409(5) H2 H 4 0.09483(18) -0.23419(29) 0.28274(61) 1 0.0409(5) H3 H 4 -0.15121(48) -0.229570(99) 0.92181(18) 1 0.0409(5) H4 H 4 -0.079943(39) -0.39356(45) 0.34174(53) 1 0.0409(5) H5 H 4 -0.240986(61) -0.47178(49) 0.56260(34) 1 0.0409(5) H6 H 4 0.20257(63) -0.02949(26) 0.39281(50) 1 0.0409(5) H7 H 4 0.40757(41) 0.01471(30) 0.62529(30) 1 0.0409(5) H8 H 4 0.33269(47) 0.139703(39) 0.48965(77) 1 0.0409(5) H9 H 4 0.33812(32) 0.17018(44) 0.74076(82) 1 0.0409(5) loop_ _atom_type_symbol _atom_type_scat_source C 'D. Waasmaier & A. Kirfel. Acta Cryst. (1995). A51, 416-413' H 'D. Waasmaier & A. Kirfel. Acta Cryst. (1995). A51, 416-413' N 'D. Waasmaier & A. Kirfel. Acta Cryst. (1995). A51, 416-413' O 'D. Waasmaier & A. Kirfel. Acta Cryst. (1995). A51, 416-413' loop_ _cell_length_a 11.71439(47) loop_ _diffrn_radiation_type 'Cu K\a' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C2 C1 C3 119.7(3) C2 C1 N1 120.9(3) C3 C1 N1 119.4(3) C1 C2 C4 120.2(2) C1 C2 H1 120.0(5) C4 C2 H1 119.9(4) C1 C3 C5 120.2(3) C1 C3 H2 119.9(3) C5 C3 H2 119.9(3) C2 C4 C6 120.0(2) C2 C4 H3 120.0(3) C6 C4 H3 120.0(4) C3 C5 C6 120.0(3) C3 C5 H4 120.0(3) C6 C5 H4 120.0(3) C4 C6 C5 119.9(3) C4 C6 O1 120.0(2) C5 C6 O1 120.1(2) C8 C7 N1 120.0(3) C8 C7 O2 120.0(4) N1 C7 O2 120.0(4) C7 C8 H7 109.5(3) C7 C8 H8 109.5(5) C7 C8 H9 109.5(4) H7 C8 H8 109.4(4) H7 C8 H9 109.4(5) H8 C8 H9 109.5(4) C1 N1 C7 122.7(3) C1 N1 H6 119.9(5) C7 N1 H6 117.5(5) C6 O1 H5 120.1(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 C2 1.417(5) C1 C3 1.417(4) C1 N1 1.414(6) C2 C4 1.416(6) C2 H1 1.111(4) C3 C5 1.417(4) C3 H2 1.111(5) C4 C6 1.417(3) C4 H3 1.111(4) C5 C6 1.415(4) C5 H4 1.111(5) C6 O1 1.359(4) C7 C8 1.509(6) C7 N1 1.382(6) C7 O2 1.210(5) C8 H7 1.111(6) C8 H8 1.111(7) C8 H9 1.112(6) N1 H6 1.054(5) O1 H5 1.012(4) loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA C2 H1 O2 . 1.111(4) 1.923(8) 2.600(6) 115.3(5) O1 H5 O2 4_444 1.012(4) 1.911(4) 2.806(5) 145.8(4) N1 H6 O1 4_544 1.054(5) 1.836(5) 2.784(4) 147.5(3)