#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200927.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_2200927 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first m41 _journal_page_last m42 _publ_section_title ; Carbonyl[hydrotris(3,5-dimethylpyrazol-1-yl)borato]copper(I) acetonitrile solvate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Blake, Alexander J.' 'Carling, David A.' 'George, Michael W.' 'Hubberstey, Peter' 'Lopez Garcia, Roberto' 'Wilson, Claire' _chemical_name_common ; Carbonyl(hydrotris(3,5-dimethylpyrazol-1-yl)borato)copper(I) acetonitrile solvate ; _chemical_formula_moiety 'C16 H22 B Cu N6 O, C2 H3 N' _chemical_formula_sum 'C18 H25 B Cu N7 O' _chemical_formula_iupac '[Cu (C15 H22 B1 N6) (C O)], C2 H3 N1' _chemical_formula_weight 429.80 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.915(2) _cell_length_b 7.6811(10) _cell_length_c 18.688(2) _cell_angle_alpha 90.00 _cell_angle_beta 97.360(2) _cell_angle_gamma 90.00 _cell_volume 2123.3(5) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.344 _diffrn_ambient_temperature 150(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Cu1 .68232(2) .10663(5) .88437(2) .01992(13) Uani d . 1 . . Cu C1 .6343(2) .1052(5) .9671(2) .0346(8) Uani d . 1 . . C O1 .6033(2) .1036(5) 1.01886(18) .0762(11) Uani d . 1 . . O B1 .7640(2) .1106(4) .74339(19) .0195(7) Uani d . 1 . . B H1 .7904 .1123 .6980 .023 Uiso calc R 1 . . H N1A .67236(16) .0124(3) .73298(13) .0186(5) Uani d . 1 . . N N2A .62374(16) -.0025(3) .79079(14) .0208(6) Uani d . 1 . . N C3A .54820(19) -.0904(4) .76696(18) .0224(7) Uani d . 1 . . C C31A .4787(2) -.1273(4) .81625(19) .0289(8) Uani d . 1 . . C H31A .5038 -.1034 .8652 .043 Uiso calc R 1 . . H H31B .4611 -.2475 .8119 .043 Uiso calc R 1 . . H H31C .4268 -.0548 .8032 .043 Uiso calc R 1 . . H C4A .5475(2) -.1329(4) .69454(19) .0271(8) Uani d . 1 . . C H4A .5028 -.1939 .6656 .033 Uiso calc . 1 . . H C5A .6267(2) -.0663(4) .67418(18) .0244(7) Uani d . 1 . . C C51A .6613(3) -.0711(5) .60224(19) .0366(9) Uani d . 1 . . C H51A .6668 .0456 .5849 .055 Uiso calc R 1 . . H H51B .6197 -.1351 .5686 .055 Uiso calc R 1 . . H H51C .7193 -.1269 .6072 .055 Uiso calc R 1 . . H N1B .74858(15) .2991(3) .76854(14) .0202(5) Uani d . 1 . . N N2B .71211(16) .3263(3) .83149(14) .0192(5) Uani d . 1 . . N C3B .70537(19) .4987(4) .83980(18) .0228(7) Uani d . 1 . . C C31B .6683(2) .5733(4) .9036(2) .0299(8) Uani d . 1 . . C H31D .6052 .5458 .9008 .045 Uiso calc R 1 . . H H31E .6760 .6974 .9041 .045 Uiso calc R 1 . . H H31F .7000 .5247 .9470 .045 Uiso calc R 1 . . H C4B .7378(2) .5842(4) .78203(19) .0257(7) Uani d . 1 . . C H4B .7409 .7038 .7750 .031 Uiso calc . 1 . . H C5B .76420(19) .4554(4) .73758(18) .0222(7) Uani d . 1 . . C C51B .7996(2) .4708(4) .66653(19) .0316(8) Uani d . 1 . . C H51D .8541 .4039 .6676 .047 Uiso calc R 1 . . H H51E .8123 .5908 .6574 .047 Uiso calc R 1 . . H H51F .7553 .4278 .6289 .047 Uiso calc R 1 . . H N1C .82865(15) .0165(3) .80260(14) .0192(5) Uani d . 1 . . N N2C .80546(16) .0001(3) .87128(14) .0204(5) Uani d . 1 . . N C3C .8732(2) -.0840(4) .91076(18) .0229(7) Uani d . 1 . . C C31C .8691(2) -.1212(4) .98875(19) .0304(8) Uani d . 1 . . C H31G .8192 -.0596 1.0044 .046 Uiso calc R 1 . . H H31H .9244 -.0840 1.0166 .046 Uiso calc R 1 . . H H31I .8613 -.2440 .9953 .046 Uiso calc R 1 . . H C4C .9404(2) -.1238(4) .86767(19) .0263(7) Uani d . 1 . . C H4C .9944 -.1821 .8819 .032 Uiso calc . 1 . . H C5C .91071(19) -.0593(4) .79994(18) .0230(7) Uani d . 1 . . C C51C .9538(2) -.0682(4) .73189(19) .0313(8) Uani d . 1 . . C H51G .9146 -.1292 .6956 .047 Uiso calc R 1 . . H H51H 1.0104 -.1287 .7411 .047 Uiso calc R 1 . . H H51I .9641 .0476 .7154 .047 Uiso calc R 1 . . H N1S .8671(2) .3607(5) 1.0328(2) .0518(9) Uani d . 1 . . N C2S .8918(2) .3687(4) .9777(2) .0336(8) Uani d . 1 . . C C3S .9254(2) .3816(5) .9080(2) .0344(8) Uani d . 1 . . C H3S1 .9880 .4143 .9152 .052 Uiso calc R 1 . . H H3S2 .8913 .4680 .8790 .052 Uiso calc R 1 . . H H3S3 .9190 .2710 .8840 .052 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 .01721(19) .02267(19) .0197(2) .00006(15) .00168(14) .00044(17) C1 .0290(18) .047(2) .029(2) -.0015(16) .0047(15) -.0046(18) O1 .072(2) .124(3) .039(2) -.015(2) .0303(18) -.008(2) B1 .0193(16) .0214(16) .0185(18) .0003(13) .0046(14) .0007(15) N1A .0183(12) .0204(12) .0164(14) -.0006(10) -.0005(10) .0000(10) N2A .0184(13) .0203(12) .0231(15) .0014(10) .0006(11) .0020(11) C3A .0185(14) .0190(15) .0282(18) .0009(11) -.0028(13) .0013(13) C31A .0200(15) .0324(18) .033(2) -.0049(13) -.0003(14) .0016(15) C4A .0235(16) .0227(16) .032(2) -.0030(12) -.0094(14) -.0018(14) C5A .0265(16) .0231(16) .0213(18) .0032(12) -.0053(13) -.0002(13) C51A .043(2) .043(2) .023(2) -.0058(16) -.0017(16) -.0057(16) N1B .0154(12) .0216(13) .0228(15) .0002(10) -.0011(10) .0034(11) N2B .0177(12) .0211(12) .0179(14) .0002(10) -.0007(10) -.0001(11) C3B .0174(15) .0220(15) .0267(19) .0001(12) -.0057(13) -.0002(13) C31B .0311(18) .0254(17) .032(2) .0010(13) .0007(15) -.0033(14) C4B .0233(16) .0194(16) .032(2) .0001(12) -.0061(14) .0024(14) C5B .0170(15) .0231(15) .0252(18) .0001(11) -.0024(13) .0059(13) C51B .0336(19) .0304(18) .031(2) -.0039(14) .0045(16) .0092(15) N1C .0172(12) .0204(12) .0201(14) .0004(10) .0030(11) .0006(11) N2C .0181(13) .0218(13) .0205(15) -.0005(10) -.0009(11) .0015(11) C3C .0203(15) .0198(15) .0265(18) .0006(12) -.0048(13) .0012(13) C31C .0264(17) .0353(19) .028(2) .0024(14) -.0042(14) .0050(15) C4C .0172(15) .0265(16) .033(2) .0059(12) -.0040(13) .0035(14) C5C .0147(14) .0228(15) .031(2) .0000(11) .0035(13) .0006(13) C51C .0228(17) .038(2) .035(2) .0053(13) .0082(15) .0001(15) N1S .051(2) .064(2) .041(2) .0064(17) .0058(18) .0069(18) C2S .0276(18) .034(2) .036(2) .0003(14) -.0070(16) .0020(16) C3S .0290(18) .039(2) .034(2) -.0060(15) -.0027(15) .0023(17) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 C1 . 1.785(4) y Cu1 N2A . 2.033(3) y Cu1 N2B . 2.033(2) y Cu1 N2C . 2.054(2) y C1 O1 . 1.125(4) y B1 N1B . 1.548(4) ? B1 N1C . 1.550(4) ? B1 N1A . 1.552(4) ? N1A C5A . 1.358(4) ? N1A N2A . 1.381(3) ? N2A C3A . 1.340(4) ? C3A C4A . 1.391(5) ? C3A C31A . 1.499(4) ? C4A C5A . 1.385(5) ? C5A C51A . 1.500(5) ? N1B C5B . 1.365(4) ? N1B N2B . 1.374(3) ? N2B C3B . 1.339(4) ? C3B C4B . 1.402(5) ? C3B C31B . 1.491(5) ? C4B C5B . 1.382(4) ? C5B C51B . 1.495(5) ? N1C C5C . 1.362(4) ? N1C N2C . 1.377(3) ? N2C C3C . 1.338(4) ? C3C C4C . 1.398(5) ? C3C C31C . 1.494(5) ? C4C C5C . 1.378(5) ? C5C C51C . 1.498(5) ? N1S C2S . 1.139(5) ? C2S C3S . 1.457(5) ? C4B H4B . .93 ? C51B H51D . .96 ? C51B H51E . .96 ? C51B H51F . .96 ? C31C H31G . .96 ? C31C H31H . .96 ? C31C H31I . .96 ? C4C H4C . .93 ? C51C H51G . .96 ? C51C H51H . .96 ? C51C H51I . .96 ? C3S H3S1 . .96 ? C3S H3S2 . .96 ? C3S H3S3 . .96 ? _cod_database_code 2200927