#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000405.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_2000405 loop_ _publ_author_name 'Centore, R.' 'Ciajolo, M. R.' 'Tuzi, A.' _publ_section_title ; Structure of 4,4'-[2,6-naphthylenebis(oxycarbonyl)]dibutyric acid ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2255 _journal_page_last 2257 _journal_paper_doi 10.1107/S0108270192007716 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C20 H20 O8' _chemical_formula_weight 388.38 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90. _cell_angle_beta 104.830(10) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 7.0020(10) _cell_length_b 9.253(2) _cell_length_c 14.869(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 28 _cell_measurement_theta_min 15 _cell_volume 931.3(3) _diffrn_measurement_device Enraf-Nonius _diffrn_measurement_method \w/\q _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 'R~int~ ?' _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 2042 _diffrn_reflns_theta_max 69.93 _diffrn_standards_decay_% <=0.5 _diffrn_standards_interval_time 'monitored every ? reflections/minutes' _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.8678 _exptl_absorpt_correction_type none _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.385 _exptl_crystal_description Prism _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.21 _refine_diff_density_min -0.26 _refine_ls_goodness_of_fit_obs 2.904 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 167 _refine_ls_number_reflns 1423 _refine_ls_R_factor_obs 0.054 _refine_ls_shift/esd_max 0.03 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 4F~o~^2^/[\s^2^(F~o~^2^)+(0.02F~o~^2^)^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.065 _reflns_number_observed 1423 _reflns_number_total 1760 _reflns_observed_criterion I>3\s(I) _[local]_cod_data_source_file na1008.cif _[local]_cod_data_source_block na1008_structure_1_of_1 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value ' 4F~o~^2^/[\s^2^(F~o~^2^)+(0.02F~o~^2^)^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^)+(0.02F~o~^2^)^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 931(2) _cod_database_code 2000405 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 1.4706(2) .1670(2) .43390(10) 0.0750(6) O2 1.2692(2) -.0131(2) .44080(10) 0.0784(6) O3 .5545(3) .0035(2) .2411(2) 0.1058(6) O4 .4951(2) .1762(2) .13350(10) 0.0641(5) C1 1.2985(3) .1026(2) .4097(2) 0.0551(6) C2 1.1436(3) .1869(3) .3421(2) 0.0587(6) C3 .9495(3) .1064(3) .3118(2) 0.0673(9) C4 .7886(3) .1967(3) .2497(2) 0.0612(6) C5 .6036(3) .1124(3) .2107(2) 0.0592(6) C6 .3054(3) .1246(3) .0899(2) 0.0525(6) C7 .2736(3) -.0085(3) .0517(2) 0.0534(6) C8 .0787(3) -.0495(2) .00350(10) 0.0476(6) C9 .1523(3) .2242(3) .0840(2) 0.0582(6) C10 -.0362(3) .1872(3) .0377(2) 0.0570(6) H(O1) 1.556(4) .105(3) .480(2) 0.090(10) H1C2 1.127(3) .279(2) .376(2) 0.034(6) H2C2 1.194(4) .208(3) .294(2) 0.058(9) H1C3 .967(4) .021(3) .276(2) 0.062(9) H2C3 .907(4) .066(3) .365(2) 0.080(10) H1C4 .829(4) .246(3) .201(2) 0.063(9) H2C4 .747(4) .285(3) .284(2) 0.056(9) H(C7) .379(3) -.076(2) .0560(10) 0.029(6) H(C9) .186(3) .318(2) .111(2) 0.038(6) H(C10) -.140(3) .256(3) .033(2) 0.044(9) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C5 O4 C6 120.50(10) yes O1 C1 O2 122.30(10) yes O1 C1 C2 113.90(10) yes O2 C1 C2 123.80(10) yes C1 C2 C3 112.70(10) yes C2 C3 C4 112.40(10) yes C3 C4 C5 112.60(10) yes O3 C5 O4 122.90(10) yes O3 C5 C4 126.80(10) yes O4 C5 C4 110.30(10) yes O4 C6 C7 122.60(10) yes O4 C6 C9 115.10(10) yes C7 C6 C9 122.20(10) yes C6 C7 C8 119.30(10) yes C8 C8 C7 119.50(10) yes C8 C8 C10 118.60(10) yes C6 C9 C10 119.50(10) yes C8 C10 C9 120.90(10) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 1.309(2) yes O2 C1 1.205(2) yes O3 C5 1.190(2) yes O4 C5 1.340(2) yes O4 C6 1.4040(10) yes C1 C2 1.495(2) yes C2 C3 1.514(2) yes C3 C4 1.512(2) yes C4 C5 1.496(2) yes C6 C7 1.350(2) yes C6 C9 1.399(2) yes C7 C8 1.421(2) yes C8 C8 1.417(2) yes C8 C10 1.411(2) yes C9 C10 1.366(2) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag C6 O4 C5 O3 6.9(4) yes C6 O4 C5 O4 -173.6(2) yes C5 O4 C6 C7 -63.9(3) yes C5 O4 C6 C9 119.6(2) yes O1 C1 C2 C3 177.1(2) yes O2 C1 C2 C3 -4.0(3) yes C1 C2 C3 C4 175.3(2) yes C2 C3 C4 C5 173.4(2) yes C3 C4 C5 O3 21.5(4) yes C3 C4 C5 O4 -158.0(2) yes O4 C6 C7 C8 -175.9(2) yes C9 C6 C7 C8 0.3(3) yes O4 C6 C9 C10 176.0(4) yes C7 C6 C9 C10 -0.5(4) yes