#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2104476.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_2104476 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 'C32 H36 O6 Sn' _chemical_formula_sum 'C32 H36 O6 Sn' _chemical_formula_weight 635.30 _chemical_name_systematic ; Di-n-butyl-bis(2-naphthoxyacetato-O,O')-tin(iv) ; _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 114.062(8) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 36.17(2) _cell_length_b 5.031(3) _cell_length_c 17.719(10) _cell_measurement_temperature 298(2) _cell_volume 2944(3) _diffrn_ambient_temperature 298(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_crystal_density_diffrn 1.433 _exptl_crystal_F_000 1304 _[local]_cod_data_source_file bk5088.cif _[local]_cod_data_source_block AXIYUB _[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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2104476 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 Sn1 Sn 0.5 0.34514 0.75 1 O1 O 0.4902 0.6700 0.6674 1 O2 O 0.4698 0.3125 0.5928 1 O3 O 0.4458 0.5885 0.4484 1 C1 C 0.4760 0.5510 0.5966 1 C2 C 0.4697 0.7215 0.5226 1 H1 H 0.4566 0.8854 0.5260 1 H2 H 0.4958 0.7652 0.5222 1 C3 C 0.4053 0.5655 0.4296 1 C4 C 0.3855 0.3670 0.3724 1 H3 H 0.3999 0.2562 0.3521 1 C5 C 0.3447 0.3375 0.3466 1 H4 H 0.3317 0.2034 0.3090 1 C6 C 0.3218 0.4990 0.3742 1 C7 C 0.2802 0.4610 0.3456 1 H5 H 0.2674 0.3275 0.3078 1 C8 C 0.2582 0.6210 0.3735 1 H6 H 0.2304 0.5998 0.3548 1 C9 C 0.2780 0.8150 0.4306 1 H7 H 0.2626 0.9236 0.4492 1 C10 C 0.3194 0.8570 0.4614 1 H8 H 0.3316 0.9903 0.4996 1 C11 C 0.3421 0.6910 0.4329 1 C12 C 0.3842 0.7230 0.4600 1 H9 H 0.3976 0.8530 0.4986 1 C13 C 0.4448 0.1935 0.7440 1 H10 H 0.4418 0.0139 0.7225 1 H11 H 0.4464 0.1821 0.7998 1 C14 C 0.4072 0.3460 0.6928 1 H12 H 0.4054 0.3620 0.6373 1 H13 H 0.4094 0.5224 0.7153 1 C15 C 0.3686 0.2195 0.6900 1 H14 H 0.3660 0.0450 0.6660 1 H15 H 0.3706 0.1993 0.7454 1 C16 C 0.3315 0.3805 0.6402 1 H16 H 0.3078 0.2932 0.6392 1 H17 H 0.3294 0.3988 0.5852 1 H18 H 0.3338 0.5508 0.6644 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_3 _geom_angle_publ_flag O1 Sn1 O2 54.56 . . yes O1 Sn1 C1 27.97 . . yes O1 Sn1 C13 110.89 . . yes O1 Sn1 O1 79.45 . 2_656 yes O1 Sn1 O2 132.76 . 2_656 yes O1 Sn1 C1 107.05 . 2_656 yes O1 Sn1 C13 101.68 . 2_656 yes O2 Sn1 C1 26.62 . . yes O2 Sn1 C13 86.92 . . yes O1 Sn1 O2 132.76 2_656 . yes O2 Sn1 O2 172.61 . 2_656 yes O2 Sn1 C1 160.63 . 2_656 yes O2 Sn1 C13 90.40 . 2_656 yes C1 Sn1 C13 100.35 . . yes O1 Sn1 C1 107.05 2_656 . yes O2 Sn1 C1 160.63 2_656 . yes C1 Sn1 C1 134.89 . 2_656 yes C1 Sn1 C13 95.69 . 2_656 yes O1 Sn1 C13 101.68 2_656 . yes O2 Sn1 C13 90.40 2_656 . yes C1 Sn1 C13 95.69 2_656 . yes C13 Sn1 C13 137.38 . 2_656 yes O1 Sn1 O2 54.56 2_656 2_656 yes O1 Sn1 C1 27.97 2_656 2_656 yes O1 Sn1 C13 110.89 2_656 2_656 yes O2 Sn1 C1 26.62 2_656 2_656 yes O2 Sn1 C13 86.92 2_656 2_656 yes C1 Sn1 C13 100.35 2_656 2_656 yes Sn1 O1 C1 101.59 . . yes Sn1 O2 C1 83.62 . . yes C2 O3 C3 117.04 . . yes Sn1 C1 O1 50.44 . . yes Sn1 C1 O2 69.76 . . yes Sn1 C1 C2 165.55 . . yes O1 C1 O2 120.10 . . yes O1 C1 C2 116.16 . . yes O2 C1 C2 123.69 . . yes O3 C2 C1 111.02 . . yes O3 C3 C4 114.77 . . yes O3 C3 C12 125.06 . . yes C4 C3 C12 120.14 . . no C3 C4 C5 119.11 . . no C4 C5 C6 122.65 . . no C5 C6 C7 120.32 . . no C5 C6 C11 117.57 . . no C7 C6 C11 122.08 . . no C6 C7 C8 119.53 . . no C7 C8 C9 118.73 . . no C8 C9 C10 123.52 . . no C9 C10 C11 117.72 . . no C6 C11 C10 118.39 . . no C6 C11 C12 120.20 . . no C10 C11 C12 121.36 . . no C3 C12 C11 120.28 . . no Sn1 C13 C14 116.96 . . yes C13 C14 C15 113.59 . . no C14 C15 C16 112.44 . . no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn1 O1 2.1251 . yes Sn1 O2 2.5490 . yes Sn1 C13 2.0992 . yes Sn1 O1 2.1251 2_656 yes Sn1 O2 2.5491 2_656 yes Sn1 C13 2.0992 2_656 yes O1 C1 1.2925 . yes O2 C1 1.2175 . yes O3 C2 1.4131 . yes O3 C3 1.3683 . yes C1 C2 1.5044 . no C3 C4 1.3948 . no C3 C12 1.3549 . no C4 C5 1.3633 . no C5 C6 1.3841 . no C6 C7 1.3913 . no C6 C11 1.3897 . no C7 C8 1.3588 . no C8 C9 1.3778 . no C9 C10 1.3851 . no C10 C11 1.4017 . no C11 C12 1.4068 . no C13 C14 1.5017 . no C14 C15 1.5167 . no C15 C16 1.5066 . no C2 H1 0.9700 . no C2 H2 0.9700 . no C4 H3 0.9300 . no C5 H4 0.9300 . no C7 H5 0.9300 . no C8 H6 0.9300 . no C9 H7 0.9300 . no C10 H8 0.9300 . no C12 H9 0.9300 . no C13 H10 0.9700 . no C13 H11 0.9700 . no C14 H12 0.9600 . no C14 H13 0.9600 . no C15 H14 0.9600 . no C15 H15 0.9600 . no C16 H16 0.9600 . no C16 H17 0.9500 . no C16 H18 0.9500 . no