#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000406.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_2000406 loop_ _publ_author_name 'Yeap, G.-Y.' 'Fun, H.-K.' 'Teoh, S.-G.' 'Teo, S.-B.' 'Chinnakali, K.' 'Yip, B.-C.' _publ_section_title ; Structure of 4-[(4-methoxyphenylimino)methyl]phenol ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2257 _journal_page_last 2258 _journal_paper_doi 10.1107/S0108270192008035 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C14 H13 N O2' _chemical_formula_weight 227.3 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 8 _cell_length_a 22.521(6) _cell_length_b 10.809(3) _cell_length_c 9.509(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 298 _cell_measurement_theta_max 17.5 _cell_measurement_theta_min 7.5 _cell_volume 2314.8(10) _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method 2\q/\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2681 _diffrn_reflns_theta_max 55.0 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 100 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.088 _exptl_absorpt_correction_type none _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 1.304 _exptl_crystal_density_meas 1.310 _exptl_crystal_description Needle _exptl_crystal_size_max 2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.20 _refine_diff_density_min -0.20 _refine_ls_goodness_of_fit_obs 1.00 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 206 _refine_ls_number_reflns 1171 _refine_ls_R_factor_obs 0.0454 _refine_ls_shift/esd_max 0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1.0/[\s^2^(F)+0.001F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.0493 _reflns_number_observed 1171 _reflns_number_total 2681 _reflns_observed_criterion F>4.0\s(F) _[local]_cod_data_source_file li1009.cif _[local]_cod_data_source_block li1009a _[local]_cod_chemical_formula_sum_orig 'C14 H13 N1 O2' _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1.0/[\s^2^(F)+0.001F^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1.0/[\s^2^(F)+0.001F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 2314.9(10) _cod_database_code 2000406 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N .33050(10) .5219(2) .1597(3) .0380(10) O(1) .13660(10) .7434(2) -.2745(3) .0510(10) O(2) .46610(10) .1609(2) .4301(3) .0680(10) C(1) .24420(10) .5609(3) .0125(3) .0340(10) C(2) .26310(10) .6721(3) -.0480(3) .0360(10) C(3) .22810(10) .7347(3) -.1422(3) .0370(10) C(4) .17250(10) .6878(3) -.1795(3) .0360(10) C(5) .15290(10) .5778(3) -.1191(4) .0430(10) C(6) .18790(10) .5160(3) -.0253(4) .0420(10) C(7) .28180(10) .4861(3) .1026(3) .0390(10) C(8) .36670(10) .4318(3) .2274(3) .0380(10) C(9) .40000(10) .4636(3) .3431(3) .0460(10) C(10) .4339(2) .3765(3) .4152(4) .0530(10) C(11) .43540(10) .2559(3) .3665(4) .0490(10) C(12) .4052(2) .2243(3) .2462(4) .0490(10) C(13) .37100(10) .3106(3) .1762(4) .0430(10) C(14) .4953(3) .1857(7) .5594(5) .081(2) H(1) .1497(19) .818(4) -.306(4) ? H(2) .3014(14) .701(3) -.021(3) ? H(3) .2422(12) .806(3) -.184(3) ? H(5) .1151(13) .548(3) -.146(3) ? H(6) .1751(14) .440(3) .019(3) ? H(7) .2673(12) .402(3) .120(3) ? H(9) .3980(14) .547(3) .381(3) ? H(10) .4566(13) .400(3) .498(3) ? H(12) .4084(14) .146(3) .204(3) ? H(13) .3528(12) .292(3) .085(3) ? H(14A) .508(2) .110(4) .587(5) ? H(14B) .466(2) .229(4) .631(5) ? H(14C) .526(2) .244(4) .539(5) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(7) N C(8) 118.3(2) O(1) C(4) C(5) 117.8(3) O(1) C(4) C(3) 122.9(3) C(5) C(4) C(3) 119.3(3) C(4) C(5) C(6) 120.3(3) C(6) C(1) C(7) 119.0(3) C(6) C(1) C(2) 117.8(3) C(7) C(1) C(2) 123.0(3) C(8) C(9) C(10) 121.5(3) C(4) C(3) C(2) 120.2(3) C(5) C(6) C(1) 121.3(3) C(11) O(2) C(14) 118.1(4) N C(7) C(1) 125.5(3) C(8) C(13) C(12) 120.2(3) N C(8) C(9) 120.1(3) N C(8) C(13) 121.5(3) C(9) C(8) C(13) 118.3(3) C(1) C(2) C(3) 121.2(3) O(2) C(11) C(12) 115.4(3) O(2) C(11) C(10) 124.6(3) C(12) C(11) C(10) 120.0(3) C(13) C(12) C(110 120.6(3) C(9) C(10) C(11) 119.1(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N C(7) 1.283(4) N C(8) 1.424(4) O(1) C(4) 1.352(4) C(4) C(5) 1.392(4) C(4) C(3) 1.397(4) C(5) C(6) 1.365(5) C(1) C(6) 1.405(4) C(1) C(7) 1.450(4) C(1) C(2) 1.398(4) C(9) C(8) 1.375(4) C(9) C(10) 1.393(5) C(3) C(2) 1.372(4) O(2) C(11) 1.377(4) O(2) C(14) 1.420(6) C(13) C(8) 1.400(4) C(13) C(12) 1.380(5) C(11) C(12) 1.374(5) C(11) C(10) 1.383(5)