#------------------------------------------------------------------------------ #$Date: 2014-10-05 12:05:06 +0300 (Sun, 05 Oct 2014) $ #$Revision: 124580 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/49/1514931.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1514931 loop_ _publ_author_name 'Ivanova, Bojidarka B.' 'Spiteller, Michael' _publ_section_title ; Matrixes in UV-MALDI mass spectrometry -- crystals of organic salts versus co-crystals of neutral polyfunctional carboxylic acids ; _journal_issue 8 _journal_name_full 'Analytical Methods' _journal_page_first 2247 _journal_paper_doi 10.1039/c2ay25090j _journal_volume 4 _journal_year 2012 _chemical_formula_sum 'C8 H8 O3' _chemical_formula_weight 152.14 _chemical_name_common ; 'Univ.Prof. Dr. Dr. h.c. Michael Spiteller' 'Institut fur Umweltforschung (INFU)' 'Technische Universitat Dortmund' '44227 Dortmund' 'Otto-Hahn-Str. 6' 'Tel ; _chemical_name_systematic ; 'Univ.Prof. Dr. Dr. h.c. Michael Spiteller' 'Institut fur Umweltforschung (INFU)' 'Technische Universitat Dortmund' '44227 Dortmund' 'Otto-Hahn-Str. 6' 'Tel: +49 231 755 4080' 'Fax: +49 231 755 4085' 'E-mail: spiteller@infu.uni-dortmund.de' 'Hompage INFU: http://www.infu.tu-dortmund.de/' 'Dr. Bojidarka Ivanova' 'Institut fur Umweltforschung (INFU)' 'Technische Universitat Dortmund (TU Dortmund)' '44227 Dortmund' 'Otto-Hahn-Str. 6' 'Tel: +49 231 755 4089' 'Fax: +49 231 755 4085' 'E-mail: B.Ivanova@infu.uni-dortmund.de' 'Hompage INFU: http://www.infu.tu-dortmund.de/' ; _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 9.9537(15) _cell_length_b 9.6632(15) _cell_length_c 16.173(3) _cell_measurement_reflns_used 1386 _cell_measurement_temperature 198(2) _cell_measurement_theta_max 5.10 _cell_measurement_theta_min 2.52 _cell_volume 1555.6(4) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker GIS' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker APEX2' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 198(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker SMART X2S' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator 'doubly curved silicon crystal' _diffrn_radiation_source 'micro-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0486 _diffrn_reflns_av_sigmaI/netI 0.0300 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 8941 _diffrn_reflns_theta_full 25.10 _diffrn_reflns_theta_max 25.10 _diffrn_reflns_theta_min 2.52 _exptl_absorpt_coefficient_mu 0.100 _exptl_absorpt_correction_T_max 0.9796 _exptl_absorpt_correction_T_min 0.9610 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.299 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 640 _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.16 _refine_diff_density_max 0.119 _refine_diff_density_min -0.171 _refine_diff_density_rms 0.035 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.796 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 102 _refine_ls_number_reflns 1386 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.796 _refine_ls_R_factor_all 0.0580 _refine_ls_R_factor_gt 0.0410 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1114P)^2^+0.5456P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1244 _refine_ls_wR_factor_ref 0.1440 _reflns_number_gt 1043 _reflns_number_total 1386 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file c2ay25090j.txt _[local]_cod_data_source_block bi137 _[local]_cod_cif_authors_sg_H-M Pbca _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. '_exptl_absorpt_correction_type' value 'multi scan' changed to 'multi-scan' according to /usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. '_refine_ls_hydrogen_treatment' value 'Constr' changed to 'constr' according to /usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius ; _cod_database_code 1514931 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' 'x-1/2, y, -z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags O1 O -0.08264(15) 0.64940(14) 0.49441(10) 0.0648(5) Uani 1 1 d . O2 O -0.06752(13) 0.86358(13) 0.54246(9) 0.0557(4) Uani 1 1 d . H2 H -0.1456 0.8694 0.5231 0.084 Uiso 1 1 calc R O3 O 0.18655(12) 0.61205(14) 0.51576(9) 0.0572(4) Uani 1 1 d . H3 H 0.1394 0.5401 0.5189 0.086 Uiso 1 1 calc R C8 C 0.2042(5) 0.7618(5) 0.7859(2) 0.1273(14) Uani 1 1 d . H8 H 0.2583 0.8198 0.8196 0.153 Uiso 1 1 calc R C1 C 0.1308(4) 0.6597(4) 0.82134(18) 0.1083(11) Uani 1 1 d . H1 H 0.1331 0.6465 0.8795 0.130 Uiso 1 1 calc R C2 C 0.0540(4) 0.5767(4) 0.77298(18) 0.1075(11) Uani 1 1 d . H2A H 0.0029 0.5043 0.7973 0.129 Uiso 1 1 calc R C3 C 0.0498(3) 0.5969(3) 0.68840(15) 0.0822(8) Uani 1 1 d . H3A H -0.0048 0.5386 0.6551 0.099 Uiso 1 1 calc R C4 C 0.12363(17) 0.7002(2) 0.65207(12) 0.0515(5) Uani 1 1 d . C5 C 0.12213(17) 0.72156(18) 0.55939(12) 0.0464(5) Uani 1 1 d . H5 H 0.1724 0.8088 0.5473 0.056 Uiso 1 1 calc R C6 C -0.01969(18) 0.73992(18) 0.52824(10) 0.0432(5) Uani 1 1 d . C7 C 0.2014(3) 0.7826(3) 0.70123(17) 0.0905(9) Uani 1 1 d . H7 H 0.2537 0.8544 0.6773 0.109 Uiso 1 1 calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0533(8) 0.0461(8) 0.0952(11) -0.0131(7) -0.0207(7) -0.0014(6) O2 0.0474(8) 0.0450(8) 0.0747(9) -0.0091(6) -0.0110(6) 0.0017(6) O3 0.0400(8) 0.0498(8) 0.0820(10) -0.0137(6) 0.0110(6) -0.0055(6) C8 0.162(4) 0.137(3) 0.0825(19) -0.011(2) -0.057(2) -0.012(3) C1 0.131(3) 0.135(3) 0.0582(16) 0.0005(18) -0.0147(17) 0.032(2) C2 0.122(3) 0.126(3) 0.0748(19) 0.0306(18) 0.0033(17) -0.008(2) C3 0.0920(19) 0.0895(17) 0.0651(14) 0.0105(13) -0.0044(13) -0.0192(14) C4 0.0391(10) 0.0551(11) 0.0603(12) -0.0016(9) -0.0058(8) 0.0076(9) C5 0.0368(10) 0.0412(9) 0.0611(11) -0.0049(8) 0.0026(8) -0.0040(7) C6 0.0426(10) 0.0384(9) 0.0485(9) 0.0007(7) 0.0021(7) -0.0046(8) C7 0.094(2) 0.098(2) 0.0798(16) -0.0023(14) -0.0326(15) -0.0220(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C6 O2 H2 109.5 C5 O3 H3 109.5 C1 C8 C7 121.0(3) C1 C8 H8 119.5 C7 C8 H8 119.5 C8 C1 C2 119.4(3) C8 C1 H1 120.3 C2 C1 H1 120.3 C1 C2 C3 120.3(3) C1 C2 H2A 119.9 C3 C2 H2A 119.9 C4 C3 C2 120.7(3) C4 C3 H3A 119.7 C2 C3 H3A 119.7 C7 C4 C3 118.6(2) C7 C4 C5 120.2(2) C3 C4 C5 121.20(18) O3 C5 C6 110.06(14) O3 C5 C4 112.64(16) C6 C5 C4 110.85(14) O3 C5 H5 107.7 C6 C5 H5 107.7 C4 C5 H5 107.7 O1 C6 O2 123.59(17) O1 C6 C5 123.48(16) O2 C6 C5 112.93(15) C4 C7 C8 120.1(3) C4 C7 H7 119.9 C8 C7 H7 119.9 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C6 1.207(2) O2 C6 1.307(2) O2 H2 0.8400 O3 C5 1.424(2) O3 H3 0.8400 C8 C1 1.354(5) C8 C7 1.384(4) C8 H8 0.9500 C1 C2 1.357(5) C1 H1 0.9500 C2 C3 1.382(4) C2 H2A 0.9500 C3 C4 1.372(3) C3 H3A 0.9500 C4 C7 1.366(3) C4 C5 1.513(3) C5 C6 1.509(3) C5 H5 1.0000 C7 H7 0.9500 _cod_duplicate_entry 1513043