data_global _journal_volume C52 _journal_issue DEC96 _journal_page_first 3234 _journal_page_last 3236 _publ_section_title ; 4,4'-[1,6-Hexanediylbis(oxy)]bisbenzaldehyde ; _chemical_formula_moiety 'C20 H22 O4' _chemical_formula_sum 'C20 H22 O4' _chemical_formula_weight 326.69 _symmetry_cell_setting monoclinic 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' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_length_a 5.268(5) _cell_length_b 9.826(7) _cell_length_c 16.572(8) _cell_angle_alpha 90 _cell_angle_beta 96.48(5) _cell_angle_gamma 90 _cell_volume 852.3(10) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.27 _exptl_crystal_density_meas 'not measured' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12 _cell_measurement_theta_max 14 _exptl_absorpt_coefficient_mu 0.082 _cell_measurement_temperature 293 _exptl_crystal_description parallelepiped _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.2 _exptl_crystal_colour Colorless _diffrn_measurement_device ' Enraf-Nonius CAD4' _diffrn_measurement_method \w/2\q _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 1640 _reflns_number_total 1489 _reflns_number_observed 1014 _reflns_observed_criterion 'I>3\s(I)' _diffrn_reflns_av_R_equivalents 0.008 _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 3 _diffrn_standards_interval_time '120 min' _diffrn_standards_decay_% '<1' _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.032 _refine_ls_wR_factor_obs 0.030 _refine_ls_goodness_of_fit_obs 2.92 _refine_ls_number_reflns 1014 _refine_ls_number_parameters 144 _refine_ls_hydrogen_treatment 'refall' _refine_ls_weighting_scheme unit _refine_ls_shift/esd_max 0.066 _refine_diff_density_max 0.86 _refine_diff_density_min -0.98 _refine_ls_extinction_method 'Larson (1970)' _refine_ls_extinction_coef 126 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C ? International_Tables_Vol_IV_Table_2.2B ? ? H ? International_Tables_Vol_IV_Table_2.2B ? ? O ? International_Tables_Vol_IV_Table_2.2B ? ? _computing_data_collection 'CAD-4 PC Software (Enraf-Nonius, 1992)' _computing_cell_refinement 'SET4 and CELDIM CAD-4 PC Software' _computing_data_reduction 'CRYSTALS (Watkin, Carruthers & Betteridge, 1985)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _computing_structure_refinement 'CRYSTALS' _computing_molecular_graphics 'CRYSTALS' _computing_publication_material 'CRYSTALS' 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 O1 1.0000 -0.0114(2) 0.2830(1) 0.63932(8) 0.0483 O2 1.0000 -0.7823(3) -0.2206(2) 0.6306(1) 0.0684 C1 1.0000 -0.7228(4) -0.1290(2) 0.6774(1) 0.0524 C2 1.0000 -0.5273(4) -0.0270(2) 0.6677(1) 0.0420 C3 1.0000 -0.3884(4) -0.0285(2) 0.6016(1) 0.0479 C4 1.0000 -0.2139(4) 0.0723(2) 0.5899(1) 0.0458 C5 1.0000 -0.1728(3) 0.1765(2) 0.6461(1) 0.0409 C6 1.0000 -0.3044(4) 0.1771(2) 0.7141(1) 0.0470 C7 1.0000 -0.4797(4) 0.0767(2) 0.7243(1) 0.0474 C8 1.0000 0.1252(4) 0.2889(2) 0.5688(1) 0.0443 C9 1.0000 0.2806(4) 0.4175(2) 0.5734(1) 0.0458 C10 1.0000 0.4209(4) 0.4356(2) 0.4990(1) 0.0465 H1 1.0000 -0.813(4) -0.118(2) 0.730(1) 0.054(2) H3 1.0000 -0.418(3) -0.101(2) 0.563(1) 0.054(2) H4 1.0000 -0.125(4) 0.073(2) 0.541(1) 0.054(2) H6 1.0000 -0.273(4) 0.247(2) 0.753(1) 0.054(2) H7 1.0000 -0.570(3) 0.079(2) 0.772(1) 0.054(2) H81 1.0000 0.228(4) 0.208(2) 0.567(1) 0.054(2) H82 1.0000 0.003(4) 0.285(2) 0.518(1) 0.054(2) H91 1.0000 0.173(4) 0.496(2) 0.578(1) 0.054(2) H92 1.0000 0.400(4) 0.418(2) 0.621(1) 0.054(2) H101 1.0000 0.302(4) 0.431(2) 0.449(1) 0.054(2) H102 1.0000 0.526(4) 0.358(2) 0.492(1) 0.054(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance O1 . C5 . 1.361(2) O1 . C8 . 1.442(2) O2 . C1 . 1.207(2) C1 . C2 . 1.459(3) C1 . H1 . 1.05(2) C2 . C3 . 1.385(3) C2 . C7 . 1.389(3) C3 . C4 . 1.380(3) C3 . H3 . 0.96(2) C4 . C5 . 1.384(3) C4 . H4 . 0.98(2) C5 . C6 . 1.389(3) C6 . C7 . 1.375(3) C6 . H6 . 0.94(2) C7 . H7 . 0.96(2) C8 . C9 . 1.503(3) C8 . H81 . 0.97(2) C8 . H82 . 1.01(2) C9 . C10 . 1.518(3) C9 . H91 . 0.97(2) C9 . H92 . 0.95(2) C10 . C10 2_666 1.514(4) C10 . H101 . 0.98(2) C10 . H102 . 0.96(2) loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle C5 . O1 . C8 . 118.4(1) O2 . C1 . C2 . 125.5(2) C1 . C2 . C3 . 121.8(2) C1 . C2 . C7 . 120.4(2) C3 . C2 . C7 . 117.8(2) C2 . C3 . C4 . 121.9(2) C3 . C4 . C5 . 119.6(2) O1 . C5 . C4 . 124.6(2) O1 . C5 . C6 . 116.3(2) C4 . C5 . C6 . 119.2(2) C5 . C6 . C7 . 120.4(2) C2 . C7 . C6 . 121.0(2) O1 . C8 . C9 . 108.6(2) C8 . C9 . C10 . 112.0(2) C9 . C10 . C10 2_666 113.6(2) O2 . C1 . H1 . 119.7(11) C2 . C1 . H1 . 114.9(11) C2 . C3 . H3 . 116.6(12) C4 . C3 . H3 . 121.4(12) C3 . C4 . H4 . 122.6(12) C5 . C4 . H4 . 117.8(12) C5 . C6 . H6 . 119.5(12) C7 . C6 . H6 . 120.1(12) C2 . C7 . H7 . 119.3(12) C6 . C7 . H7 . 119.7(12) O1 . C8 . H81 . 108.3(12) C9 . C8 . H81 . 112.3(11) O1 . C8 . H82 . 107.5(11) C9 . C8 . H82 . 112.9(11) H81 . C8 . H82 . 107.1(16) C8 . C9 . H91 . 110.3(12) C10 . C9 . H91 . 109.9(12) C8 . C9 . H92 . 110.5(12) C10 . C9 . H92 . 107.8(11) H91 . C9 . H92 . 106.0(16) C9 . C10 . H101 . 110.7(12) C10 2_666 C10 . H101 . 108.7(12) C9 . C10 . H102 . 110.3(11) C10 2_666 C10 . H102 . 109.4(12) H101 . C10 . H102 . 103.6(16) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 O1 0.0522(8) -0.0124(7) 0.0223(7) 0.0492(8) -0.0037(6) 0.0557(9) O2 0.080(1) -0.0222(9) 0.0136(9) 0.058(1) -0.0053(9) 0.078(1) C1 0.055(1) -0.005(1) 0.004(1) 0.051(1) 0.008(1) 0.053(1) C2 0.042(1) 0.0010(9) 0.0063(8) 0.041(1) 0.0080(9) 0.045(1) C3 0.053(1) -0.001(1) 0.010(1) 0.041(1) -0.0056(9) 0.053(1) C4 0.049(1) -0.001(1) 0.020(1) 0.048(1) -0.005(1) 0.049(1) C5 0.037(1) 0.0006(8) 0.0097(9) 0.040(1) 0.0037(9) 0.048(1) C6 0.053(1) -0.009(1) 0.014(1) 0.049(1) -0.0080(9) 0.046(1) C7 0.052(1) -0.004(1) 0.0178(9) 0.055(1) 0.002(1) 0.043(1) C8 0.043(1) -0.0016(9) 0.0166(9) 0.047(1) 0.004(1) 0.050(1) C9 0.042(1) -0.0016(9) 0.0138(9) 0.047(1) 0.004(1) 0.053(1) C10 0.043(1) -0.0004(9) 0.014(1) 0.046(1) 0.003(1) 0.055(1)