#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/07/2100713.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_2100713 loop_ _publ_author_name 'P. A. Wood' 'R. S. Forgan' 'D. Henderson' 'S. Parsons' 'E. Pidcock' 'P. A. Tasker' 'J. E. Warren' _publ_contact_author_email P.A.Wood@sms.ed.ac.uk _publ_contact_author_name 'Peter A. Wood' _publ_section_title ; Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa ; _journal_coeditor_code SO5004 _journal_date_accepted 2006-08-11 _journal_date_recd_electronic 2006-06-03 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 1099 _journal_page_last 1111 _journal_paper_category FA _journal_paper_doi 10.1107/S0108768106031752 _journal_volume 62 _journal_year 2006 _chemical_formula_moiety 'C7 H7 N1 O2' _chemical_formula_sum 'C7 H7 N O2' _chemical_formula_weight 137.14 _chemical_melting_point 60.0(10) _chemical_name_common salicylaldoxime _chemical_name_systematic '2-hydroxybenzaldehyde oxime' _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 _atom_sites_solution_primary direct _audit_creation_method CRYSTALS_ver_12.80 _cell_angle_alpha 90 _cell_angle_beta 110.62(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.677(3) _cell_length_b 5.7731(8) _cell_length_c 12.159(3) _cell_measurement_reflns_used 323 _cell_measurement_temperature 293 _cell_measurement_theta_max 21 _cell_measurement_theta_min 3 _cell_volume 504.4(3) _computing_cell_refinement SAINT _computing_data_collection 'APEX-II (Bruker-Nonius, 2000)' _computing_data_reduction 'SAINT (Bruker-Nonius, 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.424 _diffrn_measured_fraction_theta_max 0.375 _diffrn_measurement_device_type 'Bruker-Nonius Apex II CCD' _diffrn_measurement_method \w _diffrn_radiation_monochromator silicon _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.6889 _diffrn_reflns_av_R_equivalents 0.126 _diffrn_reflns_limit_h_max 3 _diffrn_reflns_limit_h_min -3 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 1157 _diffrn_reflns_theta_full 18.142 _diffrn_reflns_theta_max 23.259 _diffrn_reflns_theta_min 3.581 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.134 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.46 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS version 2004/1' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.806 _exptl_crystal_description block _exptl_crystal_F_000 288 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.37 _refine_diff_density_min -0.40 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 0.8169 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 47 _refine_ls_number_reflns 268 _refine_ls_number_restraints 95 _refine_ls_R_factor_all 0.1534 _refine_ls_R_factor_gt 0.1253 _refine_ls_shift/su_max 0.000022 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 149. 193. 87.2 12.1 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.2752 _refine_ls_wR_factor_gt 0.2513 _refine_ls_wR_factor_ref 0.2752 _reflns_number_gt 191 _reflns_number_total 296 _reflns_threshold_expression I>2.00u(I) _cod_data_source_file so5004.cif _cod_data_source_block 5_93GPa _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_chemical_melting_point' value '59-61' was changed to '60.0(10)' - the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_chemical_melting_point' value '59-61' was changed to '60.0(10)' - the average value was taken and precision was estimated. '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M 'P 1 21/n 1 ' _cod_original_formula_sum 'C7 H7 N1 O2' _cod_database_code 2100713 _cod_database_fobs_code 2100713 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_type_symbol _atom_site_label _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 O O1 0.689(3) 0.9805(13) 0.6045(7) 0.0166(16) Uiso 1.0000 N N2 0.627(3) 0.8183(15) 0.5158(9) 0.0170(15) Uiso 1.0000 C C3 0.734(4) 0.6447(18) 0.5284(11) 0.0170(15) Uiso 1.0000 C C4 0.705(4) 0.4655(18) 0.4408(10) 0.0161(14) Uiso 1.0000 C C5 0.543(4) 0.4453(18) 0.3389(11) 0.0162(14) Uiso 1.0000 C C6 0.530(3) 0.2528(18) 0.2715(11) 0.0154(15) Uiso 1.0000 C C7 0.659(3) 0.0900(18) 0.2900(11) 0.0156(15) Uiso 1.0000 C C8 0.833(3) 0.1132(18) 0.3851(11) 0.0166(15) Uiso 1.0000 C C9 0.840(3) 0.2964(17) 0.4603(10) 0.0157(15) Uiso 1.0000 O O5 0.418(3) 0.6131(12) 0.3129(7) 0.0175(16) Uiso 1.0000 H H3 0.8361 0.6314 0.5980 0.0269 Uiso 1.0000 H H6 0.4181 0.2323 0.2089 0.0260 Uiso 1.0000 H H7 0.6413 -0.0363 0.2403 0.0260 Uiso 1.0000 H H8 0.9323 0.0115 0.3962 0.0271 Uiso 1.0000 H H9 0.9454 0.3075 0.5279 0.0250 Uiso 1.0000 H H1 0.608(6) 1.077(6) 0.574(6) 0.0330 Uiso 1.0000 H H5 0.320(6) 0.602(8) 0.257(5) 0.0500 Uiso 1.0000 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0033 0.0016 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 'International Tables Vol C 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 _geom_angle_publ_flag N2 O1 H1 96(4) no O1 N2 C3 114.2(13) yes N2 C3 C4 123.3(15) yes N2 C3 H3 118.4 no C4 C3 H3 118.3 no C3 C4 C5 124(2) yes C3 C4 C9 117.8(15) yes C5 C4 C9 117.8(12) yes C4 C5 C6 116.6(17) yes C4 C5 O5 119.2(11) yes C6 C5 O5 124.1(14) yes C5 C6 C7 125.6(15) yes C5 C6 H6 116.5 no C7 C6 H6 117.8 no C6 C7 C8 120.0(12) yes C6 C7 H7 121.0 no C8 C7 H7 118.9 no C7 C8 C9 114.2(18) yes C7 C8 H8 122.6 no C9 C8 H8 123.1 no C8 C9 C4 125.1(13) yes C8 C9 H9 116.8 no C4 C9 H9 118.0 no C5 O5 H5 121(4) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 N2 1.381(12) yes O1 H1 0.8200(9) no N2 C3 1.27(2) yes C3 C4 1.445(18) yes C3 H3 0.931 no C4 C5 1.42(3) yes C4 C9 1.38(3) yes C5 C6 1.363(17) yes C5 O5 1.32(2) yes C6 C7 1.33(3) yes C6 H6 0.932 no C7 C8 1.43(2) yes C7 H7 0.926 no C8 C9 1.388(18) yes C8 H8 0.932 no C9 H9 0.932 no O5 H5 0.8200(9) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 10229769 2 PubChem 135408751