#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/30/02/2300271.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_2300271 loop_ _publ_author_name 'Pagola, Silvina' 'Stephens, Peter W.' _publ_section_title ; PSSP, a computer program for the crystal structure solution of molecular materials from X-ray powder diffraction data ; _journal_issue 2 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 370 _journal_page_last 376 _journal_volume 43 _journal_year 2010 _chemical_formula_moiety 'C8 H10 O2' _chemical_formula_sum 'C8 H10 O2' _chemical_formula_weight 138.17 _chemical_name_systematic ; 1,4-benzenedimethanol ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 90.0 _cell_angle_beta 101.258(2) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 9.8417(3) _cell_length_b 15.4813(4) _cell_length_c 4.8422(1) _cell_measurement_temperature 298 _cell_volume 723.57(3) _diffrn_measurement_device_type 'Huber adapted' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 1.1499 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_max 4 _exptl_absorpt_coefficient_mu 0.481 _exptl_absorpt_correction_type none _exptl_crystal_density_diffrn 1.268 _exptl_crystal_F_000 296.0 _pd_char_colour white _pd_char_particle_morphology powder _pd_proc_info_excluded_regions ; 61.0-61.43 degrees ; _pd_proc_ls_background_function ; GSAS Background function number 2 with 36 terms. ; _pd_proc_ls_peak_cutoff 0.01000 _pd_proc_ls_pref_orient_corr none _pd_proc_ls_profile_function ; Pseudovoigt profile function as parameterized in P. Thompson et al. J. Appl. Cryst. 20 (1987) 79-83, with asymmetry correction of L. W. Finger et al. J. Appl. Cryst.27 (1994) 892-900, and microstrain broadening by P. W. Stephens, J. Appl. Cryst. 32 (1999) 281-289. ; _pd_proc_ls_prof_R_factor 0.0334 _pd_proc_ls_prof_wR_expected 0.0277 _pd_proc_ls_prof_wR_factor 0.0424 _refine_diff_density_max 0.306 _refine_diff_density_min -0.301 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.56 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 18 _refine_ls_number_parameters 112 _refine_ls_number_restraints 58 _refine_ls_R_Fsqd_factor 0.09823 _refine_ls_R_I_factor 0.0815 _refine_ls_shift/su_max 0.06 _refine_ls_shift/su_mean 0.02 _reflns_d_resolution_high 1.134 _reflns_d_resolution_low 8.191 _reflns_number_total 525 _[local]_cod_data_source_file hx5102.cif _[local]_cod_data_source_block 1,4-benzenedimethanol _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2300271 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 -1 -x,-y,-z -2 +x+1/2,-y+1/2,+z+1/2 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity C C1 -0.270(2) 0.5507(8) 0.202(4) 1.0 Uiso 0.02(1) 4 C C2 -0.369(1) 0.601(1) 0.060(4) 1.0 Uiso 0.06(1) 4 C C3 -0.335(1) 0.667(1) -0.123(4) 1.0 Uiso 0.04(1) 4 C C4 -0.200(1) 0.6759(9) -0.166(4) 1.0 Uiso 0.02(1) 4 C C5 -0.094(2) 0.624(1) -0.006(5) 1.0 Uiso 0.06(1) 4 C C6 -0.130(2) 0.560(1) 0.161(4) 1.0 Uiso 0.04(1) 4 C C7 -0.302(2) 0.478(1) 0.383(3) 1.0 Uiso 0.03(1) 4 C C8 -0.165(1) 0.750(1) -0.352(3) 1.0 Uiso 0.06(1) 4 O O9 -0.240(2) 0.8258(9) -0.353(3) 1.0 Uiso 0.044(7) 4 O O10 -0.235(2) 0.3987(8) 0.367(3) 1.0 Uiso 0.049(7) 4 H H2 -0.459 0.596 0.09 1.0 Uiso 0.07 4 H H3 -0.404 0.7042 -0.213 1.0 Uiso 0.05 4 H H5 -0.003 0.630 -0.027 1.0 Uiso 0.07 4 H H6 -0.0616 0.5235 0.257 1.0 Uiso 0.05 4 H H7A -0.279 0.497 0.578 1.0 Uiso 0.03 4 H H7B -0.401 0.468 0.340 1.0 Uiso 0.03 4 H H8A -0.0670 0.763 -0.30 1.0 Uiso 0.07 4 H H8B -0.180 0.729 -0.544 1.0 Uiso 0.07 4 H H9 -0.24852 0.85064 -0.52814 1.0 Uiso 0.07 4 H H10 -0.24363 0.37352 0.53483 1.0 Uiso 0.07 4 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C3 C2 C1 120.1(12) 1_555 . 1_555 n C2 C3 C4 120.5(13) 1_555 . 1_555 n C2 C1 C6 119.7(15) 1_555 . 1_555 n C2 C1 C7 121.8(17) 1_555 . 1_555 n C6 C1 C7 118.2(15) 1_555 . 1_555 n C3 C4 C5 118.9(16) 1_555 . 1_555 n C3 C4 C8 119.4(12) 1_555 . 1_555 n C5 C4 C8 121.1(11) 1_555 . 1_555 n C1 C6 C5 121.3(17) 1_555 . 1_555 n C4 C5 C6 119.0(17) 1_555 . 1_555 n C1 C7 O10 118.1(15) 1_555 . 1_555 n C4 C8 O9 117.0(11) 1_555 . 1_555 n C2 C3 H3 119.5 1_555 . 1_555 n C4 C3 H3 120.0 1_555 . 1_555 n C3 C2 H2 120 1_555 . 1_555 n C1 C2 H2 120 1_555 . 1_555 n C1 C6 H6 119.3 1_555 . 1_555 n C5 C6 H6 119 1_555 . 1_555 n C4 C5 H5 120 1_555 . 1_555 n C6 C5 H5 120 1_555 . 1_555 n C1 C7 H7A 108 1_555 . 1_555 n C1 C7 H7B 108 1_555 . 1_555 n O10 C7 H7A 107 1_555 . 1_555 n O10 C7 H7B 108 1_555 . 1_555 n C4 C8 H8A 109 1_555 . 1_555 n C4 C8 H8B 108 1_555 . 1_555 n O9 C8 H8A 109 1_555 . 1_555 n O9 C8 H8B 107 1_555 . 1_555 n loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag C2 C3 1.43(2) . 1_555 n C2 C1 1.33(2) . 1_555 n C3 C4 1.391(15) . 1_555 n C1 C6 1.44(3) . 1_555 n C1 C7 1.50(2) . 1_555 n C4 C5 1.42(2) . 1_555 n C4 C8 1.54(2) . 1_555 n C6 C5 1.37(3) . 1_555 n C7 O10 1.40(2) . 1_555 n C8 O9 1.39(2) . 1_555 n C6 H6 0.93 . 1_555 n C5 H5 0.93 . 1_555 n C3 H3 0.93 . 1_555 n C2 H2 0.93 . 1_555 n C7 H7A 0.97 . 1_555 n C7 H7B 0.97 . 1_555 n C8 H8A 0.97 . 1_555 n C8 H8B 0.97 . 1_555 n