#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/45/2104528.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_2104528 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 'C22 H34 N2 O4 Ti' _chemical_formula_sum 'C22 H34 N2 O4 Ti' _chemical_formula_weight 438.38 _chemical_name_systematic ; bis(Neopentyloxy)-bis(2-pyridylmethoxy)-titanium ; _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 91.516(18) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.185(2) _cell_length_b 22.944(6) _cell_length_c 10.047(2) _cell_measurement_reflns_used 200 _cell_measurement_temperature 168(2) _cell_volume 2347.0(9) _diffrn_ambient_temperature 168(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.241 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 936 _[local]_cod_data_source_file bk5088.cif _[local]_cod_data_source_block CIBJED _[local]_cod_cif_authors_sg_H-M C2/c _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: '_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_cell_volume 2346.9(9) _cod_database_code 2104528 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, 1/2-z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, 1/2+z' '1/2-x, 1/2-y, -z' '1/2+x, 1/2-y, 1/2+z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti1 Ti 0.5 0.19702 0.25 1 N1 N 0.3600 0.2704 0.2910 1 O1 O 0.5297 0.2160 0.4339 1 O2 O 0.3608 0.1464 0.2490 1 C1 C 0.4765 0.2644 0.4975 1 H1 H 0.5468 0.2934 0.5158 1 H2 H 0.4412 0.2522 0.5841 1 C2 C 0.3696 0.2919 0.4146 1 C3 C 0.2862 0.3358 0.4580 1 H3 H 0.2952 0.3508 0.5458 1 C4 C 0.1917 0.3568 0.3719 1 H4 H 0.1341 0.3866 0.3996 1 C5 C 0.1800 0.3346 0.2435 1 H5 H 0.1152 0.3486 0.1822 1 C6 C 0.2655 0.2914 0.2085 1 H6 H 0.2574 0.2756 0.1217 1 C7 C 0.2565 0.1344 0.1592 1 H7 H 0.2694 0.1569 0.0766 1 H8 H 0.1738 0.1476 0.1986 1 C8 C 0.2450 0.0707 0.1248 1 C9 C 0.1296 0.0632 0.0256 1 H9 H 0.0491 0.0784 0.0634 1 H10 H 0.1178 0.0223 0.0058 1 H11 H 0.1486 0.0840 -0.0554 1 C10 C 0.3724 0.0502 0.0650 1 H12 H 0.3884 0.0728 -0.0147 1 H13 H 0.3660 0.0090 0.0421 1 H14 H 0.4445 0.0557 0.1290 1 C11 C 0.2200 0.0346 0.2505 1 H15 H 0.2906 0.0410 0.3150 1 H16 H 0.2159 -0.0062 0.2272 1 H17 H 0.1372 0.0462 0.2890 1 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 O1 Ti1 O2 104.59 . . . yes O1 Ti1 N1 74.81 . . . yes O1 Ti1 O1 153.70 . . 2_655 yes O1 Ti1 O2 92.09 . . 2_655 yes O1 Ti1 N1 85.52 . . 2_655 yes O2 Ti1 N1 88.93 . . . yes O1 Ti1 O2 92.09 2_655 . . yes O2 Ti1 O2 101.34 . . 2_655 yes O2 Ti1 N1 165.15 . . 2_655 yes O1 Ti1 N1 85.52 2_655 . . yes O2 Ti1 N1 165.15 2_655 . . yes N1 Ti1 N1 83.19 . . 2_655 yes O1 Ti1 O2 104.59 2_655 . 2_655 yes O1 Ti1 N1 74.81 2_655 . 2_655 yes O2 Ti1 N1 88.93 2_655 . 2_655 yes Ti1 O1 C1 124.66 . . . yes Ti1 O2 C7 134.47 . . . yes Ti1 N1 C2 114.50 . . . yes Ti1 N1 C6 127.05 . . . yes C2 N1 C6 118.32 . . . yes O1 C1 C2 111.50 . . . yes N1 C2 C1 113.35 . . . yes N1 C2 C3 121.76 . . . yes C1 C2 C3 124.88 . . . no C2 C3 C4 118.81 . . . no C3 C4 C5 120.06 . . . no C4 C5 C6 117.63 . . . no N1 C6 C5 123.41 . . . yes O2 C7 C8 113.03 . . . yes C7 C8 C9 108.20 . . . no C7 C8 C10 109.23 . . . no C7 C8 C11 110.37 . . . no C9 C8 C10 110.91 . . . no C9 C8 C11 109.47 . . . no C10 C8 C11 108.66 . . . no 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 Ti1 O1 1.9145 . . yes Ti1 O2 1.8326 . . yes Ti1 N1 2.2513 . . yes Ti1 O1 1.9145 . 2_655 yes Ti1 O2 1.8326 . 2_655 yes Ti1 N1 2.2513 . 2_655 yes O1 C1 1.3976 . . yes O2 C7 1.4027 . . yes N1 C2 1.3374 . . yes N1 C6 1.3429 . . yes C1 C2 1.4931 . . no C2 C3 1.3949 . . no C3 C4 1.3648 . . no C4 C5 1.3891 . . no C5 C6 1.3714 . . no C7 C8 1.5057 . . no C8 C9 1.5305 . . no C8 C10 1.5189 . . no C8 C11 1.5371 . . no C1 H1 0.9900 . . no C1 H2 0.9900 . . no C3 H3 0.9500 . . no C4 H4 0.9500 . . no C5 H5 0.9500 . . no C6 H6 0.9500 . . no C7 H7 0.9900 . . no C7 H8 0.9900 . . no C9 H9 0.9800 . . no C9 H10 0.9700 . . no C9 H11 0.9700 . . no C10 H12 0.9700 . . no C10 H13 0.9700 . . no C10 H14 0.9700 . . no C11 H15 0.9700 . . no C11 H16 0.9700 . . no C11 H17 0.9700 . . no