#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:53:41 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/12/2101231.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_2101231 loop_ _publ_author_name 'Llamas-Saiz, A. L.' 'Foces-Foces, C.' 'Cano, F. H.' 'Jim\'enez, P.' 'Laynez, J.' 'Meutermans, W.' 'Elguero, J.' 'Limbach, H.-H.' 'Aguilar-Parrilla, F.' _publ_section_title ; The influence of the nitro group on the solid-state structure of 4-nitropyrazoles: the cases of pyrazole, 3,5-dimethylpyrazole, 3,5-di-tert-butylpyrazole and 3,5-diphenylpyrazole. I. Static aspects (crystallography and thermodynamics) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 746 _journal_page_last 762 _journal_paper_doi 10.1107/S0108768194004180 _journal_volume 50 _journal_year 1994 _chemical_formula_sum 'C15 H11 N3 O2' _chemical_formula_weight 265.27 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 99.339(7) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 18.1399(16) _cell_length_b 12.0814(9) _cell_length_c 11.5184(7) _cell_volume 2490.9(3) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.54184 _exptl_absorpt_coefficient_mu 0.756 _exptl_crystal_density_diffrn 1.415 _exptl_crystal_F_000 1104 _cod_data_source_file he0089.cif _cod_data_source_block he0089c _cod_database_code 2101231 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N(101) .0111(3) .3725(3) .0517(4) .056(2) N(102) -.0402(3) .3818(4) -.0467(4) .060(2) C(103) -.0418(3) .2831(4) -.0997(4) .0410(10) C(104) .0109(3) .2113(3) -.0289(4) .0370(10) C(105) .0453(3) .2778(3) .0660(4) .0400(10) C(106) -.0964(3) .2565(4) -.2057(4) .044(2) C(107) -.1084(3) .3375(5) -.2933(5) .053(2) C(108) -.1619(3) .3216(5) -.3903(5) .053(2) C(109) -.2043(4) .2283(5) -.3986(5) .063(2) C(110) -.1956(3) .1562(5) -.3165(5) .053(2) C(111) -.1432(3) .1597(4) -.2106(5) .048(2) C(112) .1017(2) .2586(4) .1720(4) .0420(10) C(113) .1004(3) .1606(4) .2393(4) .047(2) C(114) .1502(3) .1550(5) .3457(5) .053(2) C(115) .1981(4) .2407(7) .3825(6) .075(3) C(116) .2002(3) .3271(5) .3203(5) .053(2) C(117) .1539(3) .3443(4) .2051(5) .046(2) N(118) .0361(2) .1101(3) -.0624(3) .0390(10) O(119) .0122(2) .0734(3) -.1637(4) .0610(10) O(120) .0839(3) .0577(3) .0048(4) .0660(10) N(201) .5108(6) -.1203(7) .5521(9) .056(3) N(202) .4575(5) -.1257(6) .4525(7) .046(3) C(203) .4565(3) -.0041(7) .4183(5) .069(2) C(204) .5123(5) .0380(7) .4714(8) .035(3) C(206) .4007(3) -.0049(4) .3115(5) .044(2) C(207) .3918(3) -.0902(5) .2309(7) .068(2) C(208) .3392(5) -.0823(9) .1313(8) .099(4) C(209) .2943(4) .0066(7) .1073(5) .070(3) C(210) .3031(4) .1010(5) .1894(5) .060(2) C(211) .3579(3) .0868(4) .2819(4) .044(2) N(218) .5405(5) .1438(6) .4327(7) .038(3) O(219) .5157(4) .1749(5) .3359(6) .046(2) O(220) .5878(4) .1923(5) .5025(6) .052(2) N(301) .4803(5) -.1267(7) -.0472(9) .1053(3) N(302) .5367(5) -.1325(6) .0513(7) .048(3) C(303) .5435(4) -.0048(10) .0807(6) .107(4) C(304) .4882(5) .0350(6) .0263(8) .033(3) C(306) .6000(3) -.0072(4) .1884(5) .051(2) C(307) .6468(4) .0783(4) .2113(5) .055(2) C(308) .7031(3) .0922(5) .3034(5) .057(2) C(309) .7064(3) .0027(6) .3907(5) .062(2) C(310) .6551(4) -.0835(7) .3704(8) .086(3) C(311) .6044(3) -.0885(5) .2714(7) .068(2) N(318) .4651(6) .1429(6) .0625(9) .111(4) O(319) .4898(4) .1761(5) .1610(6) .048(2) O(320) .4170(5) .1945(5) -.0070(6) .054(2) H(101) .015(4) .440(6) .105(6) .037(16) H(107) -.082(3) .401(5) -.300(5) .014(13) H(108) -.169(6) .381(9) -.446(10) .09(3) H(109) -.246(6) .213(8) -.466(9) .08(3) H(110) -.229(5) .092(7) -.324(7) .07(2) H(111) -.128(4) .105(6) -.140(6) .047(18) H(113) .060(3) .097(5) .213(5) .025(14) H(114) .146(3) .088(5) .383(5) .010(11) H(115) .232(5) .234(8) .456(8) .07(3) H(116) .247(5) .381(7) .329(7) .06(2) H(117) .157(5) .416(7) .158(8) .06(2) H(201) .527 -.181 .597 .053 H(207) .422(5) -.154(7) .244(8) .048 H(208) .335(7) -.132(10) .073(11) .079 H(209) .258(5) .008(8) .040(8) .062 H(210) .273(4) .174(6) .175(6) .041(17) H(211) .359(3) .155(5) .336(5) .025(14) H(301) .459 -.187 -.087 .052 H(307) .640(3) .136(5) .157(5) .012 H(308) .735(4) .160(7) .313(6) .049(19) H(309) .739(4) .009(6) .455(7) .040(18) H(310) .657(4) -.125(7) .434(8) .05(2) H(311) .572(5) -.149(8) .260(8) .028 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(105) N(101) N(102) 115.4(4) N(101) N(102) C(103) 105.7(4) N(102) C(103) C(104) 108.3(4) C(103) C(104) C(105) 105.3(4) C(104) C(105) N(101) 105.1(4) N(102) C(103) C(106) 122.2(4) C(104) C(103) C(106) 129.1(4) N(101) C(105) C(112) 119.7(4) C(104) C(105) C(112) 135.0(4) C(103) C(104) N(118) 126.3(4) C(105) C(104) N(118) 126.4(4) C(104) N(118) O(119) 119.4(4) C(104) N(118) O(120) 120.4(4) O(119) N(118) O(120) 120.1(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N(101) N(102) 1.350(6) N(102) C(103) 1.339(6) C(103) C(104) 1.443(6) C(104) C(105) 1.417(6) C(105) N(101) 1.299(6) C(103) C(106) 1.477(6) C(105) C(112) 1.479(6) C(104) N(118) 1.382(6) N(118) O(119) 1.257(5) N(118) O(120) 1.239(5)