#------------------------------------------------------------------------------ #$Date: 2010-01-19 17:50:06 +0200 (Tue, 19 Jan 2010) $ #$Revision: 948 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2104483.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_2104483 loop_ _publ_author_name 'Marsh, Richard E.' _publ_section_title ; Space groups P1 and Cc: how are they doing? ; _journal_coeditor_code BK5088 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 782 _journal_page_last 783 _journal_volume 65 _journal_year 2009 _chemical_formula_moiety 'C42 H40 N2 O2' _chemical_formula_sum 'C42 H40 N2 O2' _chemical_formula_weight 604.76 _chemical_name_systematic ; 2,2'-bis(5-t-butyl-2-hydroxybenzylidinamino)-1,1'-binaphthyl ; _space_group_IT_number 15 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 120.187(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 22.365(2) _cell_length_b 14.6279(16) _cell_length_c 12.1375(13) _cell_measurement_temperature 293(2) _cell_volume 3432.3(6) _diffrn_ambient_temperature 293(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.170 _exptl_crystal_F_000 1288 _[local]_cod_data_source_file bk5088.cif _[local]_cod_data_source_block EBUXUV _[local]_cod_cif_authors_sg_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, 1/2-z' '-x, -y, -z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' '1/2-x, 1/2+y, 1/2-z' '1/2-x, 1/2-y, -z' 'x+1/2, -y+1/2, 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_occupancy O1 O 0.1309 0.5437 0.3192 1 N1 N 0.0836 0.4376 0.4238 1 C1 C 0.0270 0.3852 0.4108 1 C2 C 0.0070 0.3868 0.5042 1 H1 H 0.0345 0.4167 0.5812 1 C3 C -0.0522 0.3449 0.4816 1 H2 H -0.0655 0.3478 0.5429 1 C4 C -0.0943 0.2970 0.3665 1 C5 C -0.1579 0.2578 0.3390 1 H3 H -0.1732 0.2638 0.3968 1 C6 C -0.1973 0.2118 0.2276 1 H4 H -0.2394 0.1871 0.2102 1 C7 C -0.1744 0.2012 0.1396 1 H5 H -0.2010 0.1684 0.0648 1 C8 C -0.1131 0.2394 0.1639 1 H6 H -0.0984 0.2317 0.1054 1 C9 C -0.0718 0.2908 0.2762 1 C10 C -0.0110 0.3374 0.2987 1 C11 C 0.1366 0.4550 0.5323 1 H7 H 0.1398 0.4301 0.6055 1 C12 C 0.1918 0.5128 0.5430 1 C13 C 0.1866 0.5548 0.4368 1 C14 C 0.2402 0.6118 0.4516 1 H8 H 0.2368 0.6428 0.3817 1 C15 C 0.2988 0.6220 0.5704 1 H9 H 0.3344 0.6590 0.5780 1 C16 C 0.3062 0.5793 0.6782 1 C17 C 0.2510 0.5262 0.6616 1 H10 H 0.2536 0.4981 0.7324 1 C18 C 0.3738 0.5907 0.8062 1 C19 C 0.4312 0.5446 0.7975 1 H11 H 0.4203 0.4826 0.7766 1 H12 H 0.4732 0.5486 0.8765 1 H13 H 0.4368 0.5732 0.7340 1 C20 C 0.3905 0.6900 0.8371 1 H14 H 0.4341 0.6954 0.9146 1 H15 H 0.3551 0.7183 0.8475 1 H16 H 0.3930 0.7194 0.7690 1 C21 C 0.3694 0.5476 0.9152 1 H17 H 0.3602 0.4839 0.8996 1 H18 H 0.3330 0.5761 0.9219 1 H19 H 0.4124 0.5559 0.9930 1 H20 H 0.097 0.503 0.327 1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C13 1.3518 . . yes O1 H20 1.0100 . . no N1 C11 1.2784 . . yes N1 C1 1.4191 . . yes C1 C2 1.4127 . . no C1 C10 1.3783 . . no C2 C3 1.3560 . . no C3 C4 1.4165 . . no C4 C5 1.4093 . . no C4 C9 1.4203 . . no C5 C6 1.3636 . . no C6 C7 1.4062 . . no C7 C8 1.3683 . . no C8 C9 1.4178 . . no C9 C10 1.4194 . . no C10 C10 1.4915 . 2_555 no C11 C12 1.4473 . . no C12 C17 1.3953 . . no C12 C13 1.3790 . . no C13 C14 1.3957 . . no C14 C15 1.3851 . . no C15 C16 1.3827 . . no C16 C17 1.3849 . . no C16 C18 1.5379 . . no C18 C20 1.4997 . . no C18 C21 1.5127 . . no C18 C19 1.5001 . . no C2 H1 0.9300 . . no C3 H2 0.9300 . . no C5 H3 0.9300 . . no C6 H4 0.9300 . . no C7 H5 0.9300 . . no C8 H6 0.9300 . . no C11 H7 0.9300 . . no C14 H8 0.9300 . . no C15 H9 0.9300 . . no C17 H10 0.9300 . . no C19 H11 0.9400 . . no C19 H12 0.9500 . . no C19 H13 0.9400 . . no C20 H14 0.9600 . . no C20 H15 0.9600 . . no C20 H16 0.9600 . . no C21 H17 0.9500 . . no C21 H18 0.9500 . . no C21 H19 0.9600 . . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C13 O1 H20 108.00 . . . no C1 N1 C11 122.36 . . . yes N1 C1 C10 117.16 . . . yes C2 C1 C10 120.91 . . . no N1 C1 C2 121.77 . . . yes C1 C2 C3 120.07 . . . no C2 C3 C4 121.35 . . . no C3 C4 C5 121.74 . . . no C5 C4 C9 119.89 . . . no C3 C4 C9 118.35 . . . no C4 C5 C6 120.51 . . . no C5 C6 C7 120.47 . . . no C6 C7 C8 119.96 . . . no C7 C8 C9 121.44 . . . no C4 C9 C10 119.85 . . . no C8 C9 C10 122.52 . . . no C4 C9 C8 117.61 . . . no C1 C10 C10 119.80 . . 2_555 no C9 C10 C10 120.89 . . 2_555 no C1 C10 C9 119.28 . . . no N1 C11 C12 121.06 . . . yes C11 C12 C17 119.92 . . . no C13 C12 C17 119.47 . . . no C11 C12 C13 120.61 . . . no O1 C13 C14 118.91 . . . yes C12 C13 C14 118.85 . . . no O1 C13 C12 122.23 . . . yes C13 C14 C15 120.01 . . . no C14 C15 C16 122.47 . . . no C15 C16 C18 119.74 . . . no C17 C16 C18 124.02 . . . no C15 C16 C17 116.23 . . . no C12 C17 C16 122.88 . . . no C16 C18 C20 110.63 . . . no C16 C18 C21 112.03 . . . no C16 C18 C19 108.76 . . . no C19 C18 C21 107.97 . . . no C20 C18 C21 107.61 . . . no C19 C18 C20 109.80 . . . no