#------------------------------------------------------------------------------ #$Date: 2015-03-11 18:06:22 +0000 (Wed, 11 Mar 2015) $ #$Revision: 133832 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060383.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4060383 loop_ _publ_author_name 'Compain, Carine' 'Donnadieu, Bruno' 'Mathey, Fran\,cois' _publ_section_title ; 2,3-Benzo-7-phosphanorbornadiene Complexes: Synthesis and Chemistry ; _journal_issue 7 _journal_name_full Organometallics _journal_page_first 1762 _journal_page_last 1765 _journal_paper_doi 10.1021/om049089y _journal_volume 24 _journal_year 2005 _chemical_formula_sum 'C23 H17 Mo O5 P' _chemical_formula_weight 500.28 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.467(12) _cell_angle_beta 95.424(13) _cell_angle_gamma 103.508(12) _cell_formula_units_Z 2 _cell_length_a 9.122(5) _cell_length_b 9.217(5) _cell_length_c 14.069(8) _cell_measurement_temperature 180(2) _cell_volume 1109.8(11) _diffrn_ambient_temperature 180(2) _exptl_crystal_density_diffrn 1.497 _cod_duplicate_entry 4060381 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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 ; _cod_database_code 4060383 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mo1 Mo 0.689130(16) 1.271180(16) 0.387340(10) 0.03197(5) Uani 1 1 d . . . P7 P 0.67648(5) 1.02961(5) 0.26176(3) 0.02922(9) Uani 1 1 d . . . O1 O 0.40056(16) 1.1027(2) 0.46966(12) 0.0549(4) Uani 1 1 d . . . O2 O 0.9133(2) 1.1800(2) 0.53834(14) 0.0689(5) Uani 1 1 d . . . O3 O 0.9897(2) 1.4624(2) 0.32930(15) 0.0693(5) Uani 1 1 d . . . O4 O 0.6874(2) 1.5677(2) 0.54620(16) 0.0821(6) Uani 1 1 d . . . O5 O 0.4675(2) 1.3607(2) 0.23442(14) 0.0706(5) Uani 1 1 d . . . C1 C 0.7462(2) 1.0224(2) 0.13920(13) 0.0360(3) Uani 1 1 d . . . H1 H 0.6968 1.0713 0.0937 0.043 Uiso 1 1 calc R . . C2 C 0.7309(2) 0.8520(2) 0.10345(14) 0.0374(4) Uani 1 1 d . . . C3 C 0.77819(19) 0.7948(2) 0.18239(14) 0.0372(4) Uani 1 1 d . . . C4 C 0.82512(19) 0.9228(2) 0.27540(13) 0.0350(3) Uani 1 1 d . . . H4 H 0.8392 0.8918 0.3381 0.042 Uiso 1 1 calc R . . C5 C 0.9575(2) 1.0455(2) 0.25693(15) 0.0401(4) Uani 1 1 d . . . C6 C 0.9142(2) 1.0988(2) 0.18089(15) 0.0419(4) Uani 1 1 d . . . C8 C 0.6809(2) 0.7575(3) 0.00991(15) 0.0491(5) Uani 1 1 d . . . H8 H 0.6481 0.7959 -0.0427 0.059 Uiso 1 1 calc R . . C9 C 0.6809(3) 0.6031(3) -0.00390(18) 0.0584(6) Uani 1 1 d . . . H9 H 0.6488 0.5365 -0.0671 0.070 Uiso 1 1 calc R . . C10 C 0.7272(3) 0.5467(3) 0.0736(2) 0.0604(6) Uani 1 1 d . . . H10 H 0.7261 0.4422 0.0623 0.072 Uiso 1 1 calc R . . C11 C 0.7756(2) 0.6417(2) 0.16847(18) 0.0482(5) Uani 1 1 d . . . H11 H 0.8055 0.6023 0.2213 0.058 Uiso 1 1 calc R . . C12 C 1.1107(2) 1.0847(3) 0.31847(18) 0.0556(6) Uani 1 1 d . . . H12A H 1.1822 1.1601 0.2953 0.083 Uiso 1 1 calc R . . H12B H 1.1464 0.9925 0.3134 0.083 Uiso 1 1 calc R . . H12C H 1.1031 1.1270 0.3866 0.083 Uiso 1 1 calc R . . C13 C 1.0075(3) 1.2101(3) 0.13281(19) 0.0619(6) Uani 1 1 d . . . H13A H 1.1087 1.2530 0.1709 0.093 Uiso 1 1 calc R . . H13B H 0.9589 1.2924 0.1296 0.093 Uiso 1 1 calc R . . H13C H 1.0153 1.1572 0.0667 0.093 Uiso 1 1 calc R . . C14 C 0.49032(18) 0.89103(19) 0.23256(12) 0.0330(3) Uani 1 1 d . . . C15 C 0.3802(2) 0.9078(3) 0.16410(17) 0.0517(5) Uani 1 1 d . . . H15 H 0.4037 0.9874 0.1316 0.062 Uiso 1 1 calc R . . C16 C 0.2350(3) 0.8076(3) 0.1432(2) 0.0654(7) Uani 1 1 d . . . H16 H 0.1607 0.8191 0.0964 0.078 Uiso 1 1 calc R . . C17 C 0.2001(2) 0.6918(3) 0.1909(2) 0.0602(6) Uani 1 1 d . . . H17 H 0.1017 0.6245 0.1770 0.072 Uiso 1 1 calc R . . C18 C 0.3076(3) 0.6744(3) 0.2581(2) 0.0584(6) Uani 1 1 d . . . H18 H 0.2830 0.5946 0.2904 0.070 Uiso 1 1 calc R . . C19 C 0.4534(2) 0.7732(2) 0.27951(15) 0.0445(4) Uani 1 1 d . . . H19 H 0.5270 0.7600 0.3260 0.053 Uiso 1 1 calc R . . C20 C 0.5023(2) 1.1591(2) 0.43788(14) 0.0381(4) Uani 1 1 d . . . C21 C 0.8314(2) 1.2107(2) 0.48529(15) 0.0428(4) Uani 1 1 d . . . C22 C 0.8812(2) 1.3911(2) 0.34652(16) 0.0449(4) Uani 1 1 d . . . C23 C 0.6899(2) 1.4606(2) 0.48913(17) 0.0498(5) Uani 1 1 d . . . C24 C 0.5482(2) 1.3291(2) 0.28824(15) 0.0439(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1 0.03059(8) 0.02664(8) 0.03402(8) 0.00268(5) -0.00045(5) 0.00494(5) P7 0.02797(19) 0.02675(19) 0.0303(2) 0.00517(15) 0.00259(15) 0.00444(15) O1 0.0367(7) 0.0678(10) 0.0618(10) 0.0243(8) 0.0081(7) 0.0089(7) O2 0.0621(10) 0.0816(13) 0.0650(11) 0.0268(10) -0.0110(9) 0.0229(9) O3 0.0526(9) 0.0518(10) 0.0927(14) 0.0197(9) 0.0135(9) -0.0102(8) O4 0.0752(12) 0.0572(11) 0.0896(14) -0.0292(10) -0.0082(10) 0.0221(9) O5 0.0781(12) 0.0737(12) 0.0639(11) 0.0234(9) -0.0111(9) 0.0300(10) C1 0.0366(8) 0.0366(9) 0.0340(8) 0.0106(7) 0.0061(7) 0.0060(7) C2 0.0308(8) 0.0389(9) 0.0390(9) 0.0029(7) 0.0097(7) 0.0065(7) C3 0.0297(8) 0.0324(8) 0.0454(10) 0.0036(7) 0.0051(7) 0.0064(6) C4 0.0316(8) 0.0329(8) 0.0387(9) 0.0074(7) 0.0008(7) 0.0080(6) C5 0.0294(8) 0.0363(9) 0.0488(10) 0.0028(8) 0.0056(7) 0.0048(7) C6 0.0366(9) 0.0369(9) 0.0479(10) 0.0063(8) 0.0132(8) 0.0023(7) C8 0.0449(10) 0.0532(12) 0.0412(10) 0.0001(9) 0.0111(8) 0.0062(9) C9 0.0506(12) 0.0544(13) 0.0552(13) -0.0128(10) 0.0097(10) 0.0083(10) C10 0.0515(12) 0.0380(11) 0.0816(17) -0.0069(11) 0.0113(12) 0.0115(9) C11 0.0417(10) 0.0359(10) 0.0665(13) 0.0086(9) 0.0059(9) 0.0139(8) C12 0.0322(9) 0.0558(13) 0.0665(14) -0.0003(11) -0.0008(9) 0.0052(9) C13 0.0550(13) 0.0607(15) 0.0629(14) 0.0171(12) 0.0212(11) -0.0051(11) C14 0.0302(8) 0.0310(8) 0.0327(8) -0.0002(6) 0.0057(6) 0.0051(6) C15 0.0405(10) 0.0513(12) 0.0594(13) 0.0152(10) -0.0039(9) 0.0075(9) C16 0.0360(10) 0.0700(16) 0.0758(17) 0.0013(13) -0.0105(11) 0.0090(10) C17 0.0337(10) 0.0476(12) 0.0808(17) -0.0095(11) 0.0122(10) -0.0032(9) C18 0.0523(13) 0.0427(11) 0.0728(16) 0.0095(11) 0.0246(12) -0.0035(9) C19 0.0426(10) 0.0422(10) 0.0450(10) 0.0108(8) 0.0097(8) 0.0030(8) C20 0.0338(8) 0.0393(9) 0.0371(9) 0.0045(7) -0.0029(7) 0.0096(7) C21 0.0404(9) 0.0416(10) 0.0420(10) 0.0060(8) 0.0022(8) 0.0078(8) C22 0.0422(10) 0.0348(9) 0.0510(11) 0.0074(8) -0.0010(8) 0.0032(8) C23 0.0420(10) 0.0412(10) 0.0564(12) -0.0022(9) -0.0059(9) 0.0102(8) C24 0.0470(10) 0.0364(9) 0.0448(10) 0.0068(8) 0.0009(8) 0.0098(8) 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 Mo1 C23 2.003(2) . ? Mo1 C22 2.045(2) . ? Mo1 C24 2.045(2) . ? Mo1 C20 2.049(2) . ? Mo1 C21 2.055(2) . ? Mo1 P7 2.4971(12) . ? P7 C14 1.8199(19) . ? P7 C4 1.8708(19) . ? P7 C1 1.887(2) . ? O1 C20 1.134(2) . ? O2 C21 1.131(3) . ? O3 C22 1.131(3) . ? O4 C23 1.137(3) . ? O5 C24 1.136(3) . ? C1 C2 1.511(3) . ? C1 C6 1.528(3) . ? C2 C8 1.380(3) . ? C2 C3 1.403(3) . ? C3 C11 1.376(3) . ? C3 C4 1.510(3) . ? C4 C5 1.534(3) . ? C5 C6 1.334(3) . ? C5 C12 1.495(3) . ? C6 C13 1.495(3) . ? C8 C9 1.394(3) . ? C9 C10 1.377(4) . ? C10 C11 1.395(3) . ? C14 C19 1.382(3) . ? C14 C15 1.384(3) . ? C15 C16 1.390(3) . ? C16 C17 1.371(4) . ? C17 C18 1.358(4) . ? C18 C19 1.389(3) . ?