#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2104485.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_2104485 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 'C68 H54 Co4 O8 P4' _chemical_formula_sum 'C68 H54 Co4 O8 P4' _chemical_formula_weight 1358.71 _chemical_name_systematic ; (Mu_4-eta^4,eta^4-5-Methylene-7,7-dimethylcyclohepta-1.3-diyne)bis(mu_2-bis- (diphenylphosphine)-methane)-octdacarbonyl-tetra-cobalt ; _space_group_IT_number 43 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 33.916 _cell_length_b 35.276 _cell_length_c 9.976 _cell_measurement_temperature 180(2) _cell_volume 11935.494 _diffrn_ambient_temperature 180(2) _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 1.257 _exptl_crystal_density_diffrn 1.512 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5552 _[local]_cod_data_source_file bk5088.cif _[local]_cod_data_source_block EXATUS _[local]_cod_cif_authors_sg_H-M Fdd2 _cod_original_cell_volume 11936 _cod_database_code 2104485 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 1/4-x,1/4+y,1/4+z 4 3/4+x,3/4-y,1/4+z 5 x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 3/4+x,1/4-y,3/4+z 9 1/2+x,y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 1/4+x,3/4-y,3/4+z 13 1/2+x,1/2+y,z 14 1/2-x,1/2-y,z 15 3/4-x,3/4+y,1/4+z 16 1/4+x,1/4-y,1/4+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co1 Co 0.57113 0.48017 0.61935 1 Co2 Co 0.51894 0.43102 0.61656 1 P1 P 0.62081 0.44615 0.5344 1 P2 P 0.56368 0.38508 0.6049 1 O1 O 0.6010 0.5572 0.5826 1 O2 O 0.5745 0.4828 0.9128 1 O3 O 0.4595 0.3881 0.4700 1 O4 O 0.4817 0.4408 0.8796 1 C1 C 0.5330 0.4678 0.4740 1 C2 C 0.5147 0.4856 0.5773 1 C3 C 0.4516 0.4938 0.2612 0.5 H1 H 0.4538 0.4710 0.3173 0.5 H2 H 0.4630 0.4886 0.1730 0.5 H3 H 0.4237 0.5005 0.2507 0.5 C4 C 0.5189 0.5156 0.2973 0.5 H4 H 0.5250 0.5208 0.2021 0.5 H5 H 0.5366 0.5313 0.3532 0.5 C5 C 0.4737 0.5268 0.3277 1 C6 C 0.4693 0.5586 0.2410 1 H6 H 0.4624 0.5827 0.2770 0.5 H7 H 0.4733 0.5559 0.1473 0.5 H8 H 0.4801 0.5534 0.1564 0.5 H9 H 0.4822 0.5800 0.2766 0.5 H10 H 0.4425 0.5644 0.2304 0.5 C7 C 0.5890 0.5270 0.5913 1 C8 C 0.5743 0.4812 0.7990 1 C9 C 0.4821 0.4052 0.5280 1 C10 C 0.4975 0.4354 0.7811 1 C11 C 0.6023 0.3993 0.4864 1 H11 H 0.5914 0.4002 0.3944 1 H12 H 0.6240 0.3806 0.4878 1 C12 C 0.6418 0.4639 0.3752 1 C13 C 0.6384 0.4435 0.2565 1 H13 H 0.6280 0.4185 0.2575 1 C14 C 0.6504 0.4597 0.1362 1 H14 H 0.6482 0.4458 0.0550 1 C15 C 0.6658 0.4962 0.1347 1 H15 H 0.6740 0.5073 0.0525 1 C16 C 0.6691 0.5166 0.2535 1 H16 H 0.6796 0.5416 0.2525 1 C17 C 0.6571 0.5004 0.3738 1 H17 H 0.6594 0.5143 0.4550 1 C18 C 0.6658 0.4337 0.6286 1 C19 C 0.6973 0.4168 0.5622 1 H18 H 0.6965 0.4137 0.4676 1 C20 C 0.7300 0.4046 0.6342 1 H19 H 0.7516 0.3932 0.5888 1 C21 C 0.7313 0.4093 0.7724 1 H20 H 0.7536 0.4009 0.8216 1 C22 C 0.6998 0.4261 0.8388 1 H21 H 0.7006 0.4292 0.9333 1 C23 C 0.6671 0.4383 0.7669 1 H22 H 0.6456 0.4498 0.8122 1 C24 C 0.5922 0.3701 0.7526 1 C25 C 0.6244 0.3461 0.7376 1 H23 H 0.6313 0.3368 0.6513 1 C26 C 0.6465 0.3357 0.8489 1 H24 H 0.3314 0.6807 0.8386 1 C27 C 0.6364 0.3492 0.9752 1 H25 H 0.6516 0.3421 1.0513 1 C28 C 0.6042 0.3732 0.9902 1 H26 H 0.5973 0.3824 1.0766 1 C29 C 0.5821 0.3836 0.8789 1 H27 H 0.5600 0.4000 0.8892 1 C30 C 0.5476 0.3392 0.5345 1 C31 C 0.5381 0.3097 0.6209 1 H28 H 0.5414 0.3126 0.7149 1 C32 C 0.5237 0.2757 0.5698 1 H29 H 0.5172 0.2555 0.6288 1 C33 C 0.5189 0.2713 0.4323 1 H30 H 0.5090 0.2481 0.3974 1 C34 C 0.5284 0.3008 0.3460 1 H31 H 0.5250 0.2978 0.2520 1 C35 C 0.5427 0.3348 0.3970 1 H32 H 0.5492 0.3550 0.3380 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 P1 Co1 C1 95.50 . . yes P1 Co1 C2 134.77 . . yes P1 Co1 C7 100.48 . . yes P1 Co1 C8 110.13 . . yes C1 Co1 C2 40.08 . . yes C1 Co1 C7 108.04 . . yes C1 Co1 C8 140.36 . . yes C2 Co1 C7 101.95 . . yes C2 Co1 C8 105.60 . . yes C7 Co1 C8 96.75 . . yes P2 Co2 C1 105.98 . . yes P2 Co2 C2 138.75 . . yes P2 Co2 C9 94.59 . . yes P2 Co2 C10 112.68 . . yes C1 Co2 C2 40.15 . . yes C1 Co2 C9 98.48 . . yes C1 Co2 C10 133.96 . . yes C2 Co2 C9 110.49 . . yes C2 Co2 C10 93.89 . . yes C9 Co2 C10 102.28 . . yes Co1 P1 C11 108.98 . . yes Co1 P1 C12 115.71 . . yes Co1 P1 C18 123.92 . . yes C11 P1 C12 102.29 . . yes C11 P1 C18 101.64 . . yes C12 P1 C18 101.51 . . yes Co2 P2 C11 108.77 . . yes Co2 P2 C24 121.75 . . yes Co2 P2 C30 117.21 . . yes C11 P2 C24 102.66 . . yes C11 P2 C30 101.86 . . yes C24 P2 C30 102.01 . . yes Co1 C1 Co2 77.14 . . yes Co1 C1 C2 69.06 . . yes Co1 C1 C5 141.69 . 2_665 yes Co2 C1 C2 69.40 . . yes Co2 C1 C5 138.57 . 2_665 yes C2 C1 C5 127.97 . 2_665 no Co1 C2 Co2 77.97 . . yes Co1 C2 C1 70.86 . . yes Co1 C2 C2 138.63 . 2_665 yes Co2 C2 C1 70.45 . . yes Co2 C2 C2 138.47 . 2_665 yes C1 C2 C2 130.59 . 2_665 no C5 C4 C5 110.76 . 2_665 no C3 C5 C4 101.37 . . no C3 C5 C6 106.48 . . no C1 C5 C3 116.48 2_665 . no C3 C5 C4 42.37 . 2_665 no C4 C5 C6 100.28 . . no C1 C5 C4 111.15 2_665 . no C4 C5 C4 64.64 . 2_665 no C1 C5 C6 118.58 2_665 . no C4 C5 C6 131.27 2_665 . no C1 C5 C4 109.91 2_665 2_665 no Co1 C7 O1 175.26 . . yes Co1 C8 O2 176.48 . . yes Co2 C9 O3 177.95 . . yes Co2 C10 O4 173.34 . . yes P1 C11 P2 108.85 . . yes P1 C12 C13 121.61 . . yes P1 C12 C17 117.81 . . yes C13 C12 C17 120.16 . . no C12 C13 C14 119.88 . . no C13 C14 C15 120.02 . . no C14 C15 C16 120.03 . . no C15 C16 C17 119.95 . . no C12 C17 C16 119.96 . . no P1 C18 C19 119.64 . . yes P1 C18 C23 120.27 . . yes C19 C18 C23 119.89 . . no C18 C19 C20 119.96 . . no C19 C20 C21 120.09 . . no C20 C21 C22 119.97 . . no C21 C22 C23 119.98 . . no C18 C23 C22 120.11 . . no P2 C24 C25 120.12 . . yes P2 C24 C29 119.87 . . yes C25 C24 C29 120.00 . . no C24 C25 C26 119.92 . . no C25 C26 C27 120.08 . . no C26 C27 C28 120.00 . . no C27 C28 C29 119.92 . . no C24 C29 C28 120.08 . . no P2 C30 C31 119.28 . . yes P2 C30 C35 120.55 . . yes C31 C30 C35 120.05 . . no C30 C31 C32 119.98 . . no C31 C32 C33 119.92 . . no C32 C33 C34 120.07 . . no C33 C34 C35 120.04 . . no C30 C35 C34 119.94 . . 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 Co1 P1 2.2355 . yes Co1 C1 1.9913 . yes Co1 C2 1.9687 . yes Co1 C7 1.7818 . yes Co1 C8 1.7958 . yes Co2 P2 2.2231 . yes Co2 C1 1.9833 . yes Co2 C2 1.9701 . yes Co2 C9 1.7808 . yes Co2 C10 1.8019 . yes P1 C11 1.8316 . yes P1 C12 1.8496 . yes P1 C18 1.8451 . yes P2 C11 1.8343 . yes P2 C24 1.8401 . yes P2 C30 1.8466 . yes O1 C7 1.1437 . yes O2 C8 1.1367 . yes O3 C9 1.1341 . yes O4 C10 1.1354 . yes C1 C2 1.3570 . no C1 C5 1.4893 2_665 no C2 C2 1.4235 2_665 no C3 C5 1.5353 . no C4 C5 1.6119 . no C4 C5 1.5466 2_665 no C5 C6 1.4243 . no C12 C13 1.3905 . no C12 C17 1.3883 . no C13 C14 1.3901 . no C14 C15 1.3896 . no C15 C16 1.3910 . no C16 C17 1.3901 . no C18 C19 1.3913 . no C18 C23 1.3899 . no C19 C20 1.3897 . no C20 C21 1.3893 . no C21 C22 1.3897 . no C22 C23 1.3891 . no C24 C25 1.3899 . no C24 C29 1.3898 . no C25 C26 1.3890 . no C26 C27 1.3898 . no C27 C28 1.3899 . no C28 C29 1.3890 . no C30 C31 1.3891 . no C30 C35 1.3904 . no C31 C32 1.3917 . no C32 C33 1.3900 . no C33 C34 1.3885 . no C34 C35 1.3902 . no C3 H1 0.9800 . no C3 H2 0.9800 . no C3 H3 0.9800 . no C4 H4 0.9900 . no C4 H5 0.9900 . no C6 H6 0.9500 . no C6 H7 0.9500 . no C6 H8 0.9400 . no C6 H9 0.9400 . no C6 H10 0.9400 . no C11 H11 0.9900 . no C11 H12 0.9900 . no C13 H13 0.9500 . no C14 H14 0.9500 . no C15 H15 0.9500 . no C16 H16 0.9500 . no C17 H17 0.9500 . no C19 H18 0.9500 . no C20 H19 0.9500 . no C21 H20 0.9500 . no C22 H21 0.9500 . no C23 H22 0.9500 . no C25 H23 0.9500 . no C26 H24 0.9500 2_665 no C27 H25 0.9500 . no C28 H26 0.9500 . no C29 H27 0.9500 . no C31 H28 0.9500 . no C32 H29 0.9500 . no C33 H30 0.9500 . no C34 H31 0.9500 . no C35 H32 0.9500 . no