#------------------------------------------------------------------------------ #$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/57/2005706.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_2005706 loop_ _publ_author_name 'Artzner, F.' 'Albouy, P.-A.' 'Berruyer, G.' 'Veber, M.' 'M\'erienne, C.' 'Robert, F.' _publ_contact_author ; Franck Artzner Laboratoire de Physique des Solides B\^atiment 510, Universite Paris Sud 91405 ORSAY CEDEX France ; _publ_section_title ; 4,4'-[1,6-Hexanediylbis(oxy)]bisbenzaldehyde ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 3234 _journal_page_last 3236 _journal_paper_doi 10.1107/S0108270196009973 _journal_volume 52 _journal_year 1996 _chemical_formula_moiety 'C20 H22 O4' _chemical_formula_sum 'C20 H22 O4' _chemical_formula_weight 326.69 _chemical_name_systematic ; 4,4'-[1,6-Hexanediylbis(oxy)]-bisbenzaldehyde ; _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' _cell_angle_alpha 90 _cell_angle_beta 96.48(5) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.268(5) _cell_length_b 9.826(7) _cell_length_c 16.572(8) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 14 _cell_measurement_theta_min 12 _cell_volume 852.3(11) _computing_cell_refinement 'SET4 and CELDIM CAD-4 PC Software' _computing_data_collection 'CAD-4 PC Software (Enraf-Nonius, 1992)' _computing_data_reduction 'CRYSTALS (Watkin, Carruthers & Betteridge, 1985)' _computing_molecular_graphics CRYSTALS _computing_publication_material CRYSTALS _computing_structure_refinement CRYSTALS _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_ambient_temperature 293 _diffrn_measurement_device ' Enraf-Nonius CAD4' _diffrn_measurement_method \w/2\q _diffrn_radiation_source xray_tube _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.008 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1640 _diffrn_reflns_theta_max 25 _diffrn_reflns_theta_min 2 _diffrn_standards_decay_% <1 _diffrn_standards_interval_time '120 min' _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.082 _exptl_absorpt_correction_type none _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.27 _exptl_crystal_density_meas ? _exptl_crystal_description parallelepiped _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.86 _refine_diff_density_min -0.98 _refine_ls_extinction_coef 126 _refine_ls_extinction_method 'Larson (1970)' _refine_ls_goodness_of_fit_obs 2.92 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 144 _refine_ls_number_reflns 1014 _refine_ls_R_factor_obs 0.032 _refine_ls_shift/esd_max 0.066 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme unit _refine_ls_wR_factor_obs 0.030 _reflns_number_observed 1014 _reflns_number_total 1489 _reflns_observed_criterion I>3\s(I) _cod_data_source_file ab1393.cif _cod_data_source_block global _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_cell_volume 852.3(10) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2005706 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0522(8) 0.0492(8) 0.0557(9) -0.0124(7) 0.0223(7) -0.0037(6) O2 0.0800(10) 0.0580(10) 0.0780(10) -0.0222(9) 0.0136(9) -0.0053(9) C1 0.0550(10) 0.0510(10) 0.0530(10) -0.0050(10) 0.0040(10) 0.0080(10) C2 0.0420(10) 0.0410(10) 0.0450(10) 0.0010(9) 0.0063(8) 0.0080(9) C3 0.0530(10) 0.0410(10) 0.0530(10) -0.0010(10) 0.0100(10) -0.0056(9) C4 0.0490(10) 0.0480(10) 0.0490(10) -0.0010(10) 0.0200(10) -0.0050(10) C5 0.0370(10) 0.0400(10) 0.0480(10) 0.0006(8) 0.0097(9) 0.0037(9) C6 0.0530(10) 0.0490(10) 0.0460(10) -0.0090(10) 0.0140(10) -0.0080(9) C7 0.0520(10) 0.0550(10) 0.0430(10) -0.0040(10) 0.0178(9) 0.0020(10) C8 0.0430(10) 0.0470(10) 0.0500(10) -0.0016(9) 0.0166(9) 0.0040(10) C9 0.0420(10) 0.0470(10) 0.0530(10) -0.0016(9) 0.0138(9) 0.0040(10) C10 0.0430(10) 0.0460(10) 0.0550(10) -0.0004(9) 0.0140(10) 0.0030(10) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type O1 1.0000 -0.0114(2) 0.2830(1) 0.63932(8) 0.0483 Uani O2 1.0000 -0.7823(3) -0.2206(2) 0.6306(1) 0.0684 Uani C1 1.0000 -0.7228(4) -0.1290(2) 0.6774(1) 0.0524 Uani C2 1.0000 -0.5273(4) -0.0270(2) 0.6677(1) 0.0420 Uani C3 1.0000 -0.3884(4) -0.0285(2) 0.6016(1) 0.0479 Uani C4 1.0000 -0.2139(4) 0.0723(2) 0.5899(1) 0.0458 Uani C5 1.0000 -0.1728(3) 0.1765(2) 0.6461(1) 0.0409 Uani C6 1.0000 -0.3044(4) 0.1771(2) 0.7141(1) 0.0470 Uani C7 1.0000 -0.4797(4) 0.0767(2) 0.7243(1) 0.0474 Uani C8 1.0000 0.1252(4) 0.2889(2) 0.5688(1) 0.0443 Uani C9 1.0000 0.2806(4) 0.4175(2) 0.5734(1) 0.0458 Uani C10 1.0000 0.4209(4) 0.4356(2) 0.4990(1) 0.0465 Uani H1 1.0000 -0.813(4) -0.118(2) 0.730(1) 0.054(2) Uiso H3 1.0000 -0.418(3) -0.101(2) 0.563(1) 0.054(2) Uiso H4 1.0000 -0.125(4) 0.073(2) 0.541(1) 0.054(2) Uiso H6 1.0000 -0.273(4) 0.247(2) 0.753(1) 0.054(2) Uiso H7 1.0000 -0.570(3) 0.079(2) 0.772(1) 0.054(2) Uiso H81 1.0000 0.228(4) 0.208(2) 0.567(1) 0.054(2) Uiso H82 1.0000 0.003(4) 0.285(2) 0.518(1) 0.054(2) Uiso H91 1.0000 0.173(4) 0.496(2) 0.578(1) 0.054(2) Uiso H92 1.0000 0.400(4) 0.418(2) 0.621(1) 0.054(2) Uiso H101 1.0000 0.302(4) 0.431(2) 0.449(1) 0.054(2) Uiso H102 1.0000 0.526(4) 0.358(2) 0.492(1) 0.054(2) Uiso loop_ _atom_type_symbol _atom_type_scat_source C International_Tables_Vol_IV_Table_2.2B H International_Tables_Vol_IV_Table_2.2B O International_Tables_Vol_IV_Table_2.2B loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C5 O1 C8 . . 118.40(10) yes O2 C1 C2 . . 125.5(2) yes C1 C2 C3 . . 121.8(2) yes C1 C2 C7 . . 120.4(2) yes C3 C2 C7 . . 117.8(2) yes C2 C3 C4 . . 121.9(2) yes C3 C4 C5 . . 119.6(2) yes O1 C5 C4 . . 124.6(2) yes O1 C5 C6 . . 116.3(2) yes C4 C5 C6 . . 119.2(2) yes C5 C6 C7 . . 120.4(2) yes C2 C7 C6 . . 121.0(2) yes O1 C8 C9 . . 108.6(2) yes C8 C9 C10 . . 112.0(2) yes C9 C10 C10 . 2_666 113.6(2) yes O2 C1 H1 . . 119.7(11) no C2 C1 H1 . . 114.9(11) no C2 C3 H3 . . 116.6(12) no C4 C3 H3 . . 121.4(12) no C3 C4 H4 . . 122.6(12) no C5 C4 H4 . . 117.8(12) no C5 C6 H6 . . 119.5(12) no C7 C6 H6 . . 120.1(12) no C2 C7 H7 . . 119.3(12) no C6 C7 H7 . . 119.7(12) no O1 C8 H81 . . 108.3(12) no C9 C8 H81 . . 112.3(11) no O1 C8 H82 . . 107.5(11) no C9 C8 H82 . . 112.9(11) no H81 C8 H82 . . 107.1(16) no C8 C9 H91 . . 110.3(12) no C10 C9 H91 . . 109.9(12) no C8 C9 H92 . . 110.5(12) no C10 C9 H92 . . 107.8(11) no H91 C9 H92 . . 106.0(16) no C9 C10 H101 . . 110.7(12) no C10 C10 H101 2_666 . 108.7(12) no C9 C10 H102 . . 110.3(11) no C10 C10 H102 2_666 . 109.4(12) no H101 C10 H102 . . 103.6(16) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C5 . 1.361(2) yes O1 C8 . 1.442(2) yes O2 C1 . 1.207(2) yes C1 C2 . 1.459(3) yes C1 H1 . 1.05(2) no C2 C3 . 1.385(3) yes C2 C7 . 1.389(3) yes C3 C4 . 1.380(3) yes C3 H3 . 0.96(2) no C4 C5 . 1.384(3) yes C4 H4 . 0.98(2) no C5 C6 . 1.389(3) yes C6 C7 . 1.375(3) yes C6 H6 . 0.94(2) no C7 H7 . 0.96(2) no C8 C9 . 1.503(3) yes C8 H81 . 0.97(2) no C8 H82 . 1.01(2) no C9 C10 . 1.518(3) yes C9 H91 . 0.97(2) no C9 H92 . 0.95(2) no C10 C10 2_666 1.514(4) yes C10 H101 . 0.98(2) no C10 H102 . 0.96(2) no