#------------------------------------------------------------------------------ #$Date: 2018-06-14 02:32:00 +0100 (Thu, 14 Jun 2018) $ #$Revision: 208360 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000438.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_2000438 loop_ _publ_author_name 'Hamada, K.' 'Oh-hira, M.' 'Fujiwara, T.' 'Toda, F.' _publ_section_title ; Structures of two crystal forms of the host-guest complex between trans-3,3'-bis(diphenylhydroxymethyl)azobenzene and acetone ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1969 _journal_page_last 1971 _journal_paper_doi 10.1107/S0108270192002245 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C19 H15 N1 O1,C3 H6 O1' _chemical_formula_sum 'C22 H21 N O2' _chemical_formula_weight 331.4 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _cell_angle_alpha 98.90(2) _cell_angle_beta 122.06(2) _cell_angle_gamma 96.67(2) _cell_formula_units_Z 2 _cell_length_a 10.076(2) _cell_length_b 12.346(3) _cell_length_c 9.154(2) _cell_volume 926.3(4) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.5418 _exptl_absorpt_coefficient_mu 0.565 _exptl_crystal_density_diffrn 1.188 _exptl_crystal_density_meas 1.185 _exptl_crystal_F_000 352 _cod_data_source_file as0561.cif _cod_data_source_block as0561a _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-14 ; _cod_original_formula_sum 'C22 H21 N1 O2' _cod_database_code 2000438 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N(1) -.4265(3) .5054(2) .0545(3) C(2) -.3317(3) .6174(2) .1132(4) C(3) -.1667(3) .6307(2) .2361(4) C(4) -.0612(3) .7358(2) .3060(4) C(5) -.1225(4) .8278(3) .2508(4) C(6) -.2873(4) .8135(3) .1258(5) C(7) -.3926(4) .7093(3) .0569(4) C(8) .1204(3) .7521(2) .4461(4) O(9) .1990(2) .8485(2) .4279(3) C(10) .1514(3) .7744(2) .6326(4) C(11) .2649(4) .8694(3) .7666(4) C(12) .2950(4) .8857(3) .9367(4) C(13) .2130(4) .8101(3) .9741(4) C(14) .0993(4) .7164(3) .8419(4) C(15) .0684(4) .6987(3) .6717(4) C(16) .1791(3) .6501(3) .4045(4) C(17) .2565(4) .5864(3) .5242(4) C(18) .3099(4) .4956(3) .4765(5) C(19) .2879(4) .4699(3) .3114(6) C(20) .2122(4) .5345(4) .1932(5) C(21) .1571(4) .6238(3) .2380(4) O(22) .5395(3) .8950(3) .6535(4) C(23) .6421(4) .8772(3) .6290(5) C(24) .8148(5) .9146(5) .7765(7) C(25) .6033(8) .8227(6) .4546(7) H(1) -.120(4) .557(3) .275(4) H(2) -.043(4) .911(3) .305(5) H(3) -.334(4) .886(3) .083(5) H(4) -.521(4) .699(3) -.040(5) H(5) .314(4) .853(3) .500(5) H(6) .330(4) .929(3) .737(5) H(7) .384(4) .960(3) 1.041(5) H(8) .237(4) .825(3) 1.108(5) H(9) .034(4) .656(3) .871(5) H(10) -.021(4) .624(3) .567(5) H(11) .274(4) .606(3) .656(5) H(12) .368(5) .444(3) .571(5) H(13) .330(5) .399(3) .274(5) H(14) .196(5) .515(3) .062(5) H(15) .097(4) .674(3) .144(5) H(16) .891(6) .855(4) .771(7) H(17) .865(6) .998(4) .780(7) H(18) .825(6) .923(4) .904(7) H(19) .692(7) .778(5) .468(8) H(20) .485(7) .764(5) .376(8) H(21) .598(7) .883(5) .378(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N(1) C(2) 1.426(4) C(2) C(3) 1.397(5) C(2) C(7) 1.392(5) C(3) C(4) 1.388(5) C(4) C(5) 1.392(5) C(4) C(8) 1.542(5) C(5) C(6) 1.396(6) C(6) C(7) 1.378(6) C(8) O(9) 1.432(4) C(8) C(10) 1.532(5) C(8) C(16) 1.532(5) C(10) C(11) 1.385(5) C(10) C(15) 1.392(5) C(11) C(12) 1.391(6) C(12) C(13) 1.374(6) C(13) C(14) 1.379(6) C(14) C(15) 1.389(6) C(16) C(17) 1.389(5) C(16) C(21) 1.394(5) C(17) C(18) 1.406(6) C(18) C(19) 1.381(7) C(19) C(20) 1.385(7) C(20) C(21) 1.391(6) O(22) C(23) 1.204(6) C(23) C(24) 1.480(8) C(23) C(25) 1.446(9)