#------------------------------------------------------------------------------ #$Date: 2022-09-28 16:08:17 +0100 (Wed, 28 Sep 2022) $ #$Revision: 278247 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/01/2000140.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_2000140 loop_ _publ_author_name 'Whang, D.' 'Kim, K.' _publ_section_title ; Structure of a new form of octaethylporphyrinato(methyl)rhodium(III) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2547 _journal_page_last 2550 _journal_paper_doi 10.1107/S0108270191008053 _journal_volume 47 _journal_year 1991 _chemical_formula_sum 'C37 H47 N4 Rh' _chemical_formula_weight 650.72 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.030(10) _cell_angle_beta 105.410(10) _cell_angle_gamma 100.920(10) _cell_formula_units_Z 2 _cell_length_a 10.9730(10) _cell_length_b 11.8750(10) _cell_length_c 14.2110(10) _cell_volume 1621.3(3) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.7093 _exptl_absorpt_coefficient_mu 0.55 _exptl_crystal_density_diffrn 1.337 _exptl_crystal_F_000 684 _cod_data_source_file as0498.cif _cod_data_source_block as0498a _cod_depositor_comments ; Marking attached hydrogen atoms. Antanas Vaitkus, 2017-08-07 Marking atoms "C28" and "C28'" as belonging to disorder sites '1' and '2' with the occupancies of 0.52 and 0.48 respectively after consulting the original publication. Antanas Vaitkus, 2017-08-07 ; _cod_original_cell_volume 1616.0(7) _cod_original_formula_sum 'C37 H47 N4 Rh1' _cod_database_code 2000140 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_disorder_group _atom_site_attached_hydrogens Rh -.20009(3) .03034(3) .01373(3) 1 . 0 N1 -.2849(3) .1189(3) -.0763(2) 1 . 0 N2 -.2112(3) .1537(3) .1438(2) 1 . 0 N3 -.1110(3) -.0544(3) .1044(2) 1 . 0 N4 -.1857(3) -.0897(3) -.1155(2) 1 . 0 C1 -.3183(4) .0831(3) -.1822(3) 1 . 0 C2 -.3812(4) .1685(3) -.2170(3) 1 . 0 C3 -.3837(4) .2526(3) -.1295(3) 1 . 0 C4 -.3242(4) .2235(3) -.0402(3) 1 . 0 C5 -.3108(4) .2848(3) .0630(3) 1 . 0 C6 -.2609(4) .2546(3) .1480(3) 1 . 0 C7 -.2566(4) .3164(4) .2537(3) 1 . 0 C8 -.2059(4) .2547(4) .3147(3) 1 . 0 C9 -.1775(4) .1538(4) .2422(3) 1 . 0 C10 -.1204(4) .0688(4) .2730(3) 1 . 0 C11 -.0903(4) -.0270(3) .2080(3) 1 . 0 C12 -.0294(4) -.1139(3) .2420(3) 1 . 0 C13 -.0175(4) -.1928(3) .1562(3) 1 . 0 C14 -.0688(4) -.1564(3) .0693(3) 1 . 0 C15 -.0766(4) -.2152(3) -.0330(3) 1 . 0 C16 -.1319(4) -.1874(3) -.1197(3) 1 . 0 C17 -.1471(4) -.2567(3) -.2267(3) 1 . 0 C18 -.2090(4) -.2015(3) -.2881(3) 1 . 0 C19 -.2330(4) -.0985(3) -.2160(3) 1 . 0 C20 -.2953(4) -.0175(3) -.2477(3) 1 . 0 C21 -.4261(5) .1622(4) -.3280(4) 1 . 0 C22 -.5595(6) .0790(6) -.3852(5) 1 . 0 C23 -.4403(4) .3630(4) -.1217(4) 1 . 0 C24 -.5799(4) .3334(4) -.1176(4) 1 . 0 C25 -.3024(4) .4322(4) .2883(4) 1 . 0 C26 -.4509(5) .3982(5) .2596(4) 1 . 0 C27 -.1808(5) .2841(4) .4295(4) 1 . 2 C28' -.0699(9) .3653(9) .5012(7) 0.48 1 3 C28 -.2620(10) .2290(10) .4527(7) 0.52 2 3 C29 .0114(5) -.1106(4) .3522(4) 1 . 0 C30 -.0983(6) -.1813(5) .3763(4) 1 . 0 C31 .0360(4) -.3032(3) .1466(4) 1 . 0 C32 -.0748(5) -.4245(4) .1050(4) 1 . 0 C33 -.1044(4) -.3728(4) -.2625(3) 1 . 0 C34 -.2098(5) -.4886(4) -.2781(4) 1 . 0 C35 -.2451(5) -.2365(4) -.4052(3) 1 . 0 C36 -.3827(6) -.3181(5) -.4675(4) 1 . 0 C37 -.3735(4) -.0819(4) -.0120(3) 1 . 0 H1 -.340 .357 .077 1 . 0 H2 -.101 .078 .345 1 . 0 H3 -.040 -.283 -.046 1 . 0 H4 -.324 -.033 -.321 1 . 0 H5 -.442 .383 -.182 1 . 0 H6 -.384 .432 -.059 1 . 0 H7 -.611 .404 -.113 1 . 0 H8 -.637 .265 -.180 1 . 0 H9 -.578 .314 -.058 1 . 0 H10 -.276 .485 .255 1 . 0 H11 -.262 .474 .363 1 . 0 H12 -.476 .472 .282 1 . 0 H13 -.492 .357 .185 1 . 0 H14 -.478 .346 .293 1 . 0 H15 .041 -.026 .400 1 . 0 H16 .083 -.145 .362 1 . 0 H17 -.065 -.175 .447 1 . 0 H18 -.170 -.147 .367 1 . 0 H19 -.127 -.265 .330 1 . 0 H20 .094 -.291 .214 1 . 0 H21 .084 -.308 .099 1 . 0 H22 -.038 -.491 .100 1 . 0 H23 -.123 -.421 .152 1 . 0 H24 -.133 -.437 .037 1 . 0 H25 -.024 -.364 -.211 1 . 0 H26 -.091 -.382 -.327 1 . 0 H27 -.180 -.559 -.300 1 . 0 H28 -.224 -.480 -.213 1 . 0 H29 -.291 -.499 -.330 1 . 0 H30 -.190 -.282 -.430 1 . 0 H31 -.233 -.163 -.420 1 . 0 H32 -.411 -.337 -.540 1 . 0 H33 -.406 -.391 -.454 1 . 0 H34 -.449 -.272 -.444 1 . 0 H35 -.367 .133 -.361 1 . 0 H36 -.424 .243 -.327 1 . 0 H37 -.586 .077 -.455 1 . 0 H38 -.561 -.001 -.386 1 . 0 H39 -.617 .109 -.352 1 . 0 H45 .359 .146 .037 1 . 0 H46 .426 .090 .076 1 . 0 H47 .608 .937 .043 1 . 0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Rh N1 2.043(3) Rh N2 2.021(3) Rh N3 2.032(3) Rh N4 2.012(3) Rh C37 1.970(4) N1 C1 1.353(5) N1 C4 1.385(5) N2 C6 1.399(5) N2 C9 1.347(6) N3 C11 1.351(5) N3 C14 1.376(5) N4 C16 1.391(5) N4 C19 1.346(5) C1 C2 1.464(6) C1 C20 1.381(6) C2 C3 1.342(6) C2 C21 1.496(7) C3 C4 1.440(6) C3 C23 1.539(6) C4 C5 1.373(6) C5 C6 1.370(6) C6 C7 1.437(6) C7 C8 1.374(7) C7 C25 1.535(7) C8 C9 1.464(6) C8 C27 1.494(7) C9 C10 1.403(7) C10 C11 1.382(6) C11 C12 1.463(6) C12 C13 1.343(6) C12 C29 1.496(7) C13 C14 1.442(6) C13 C31 1.517(6) C14 C15 1.375(6) C15 C16 1.387(6) C16 C17 1.434(6) C17 C18 1.363(6) C17 C33 1.521(6) C18 C19 1.450(6) C18 C35 1.504(6) C19 C20 1.395(6) C21 C22 1.446(7) C23 C24 1.521(7) C25 C26 1.504(7) C27 C28' 1.316(8) C27 C28 1.180(10) C29 C30 1.508(9) C31 C32 1.525(5) C33 C34 1.531(6) C35 C36 1.482(6)