#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2101336.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_2101336 loop_ _publ_author_name 'Bailey, R. D.' 'Pennington, W. T.' _publ_section_title ; Tetramethylpyrazinium polyiodides ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 810 _journal_page_last 815 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C24 H38 I6 N6' _chemical_formula_weight 1172.00 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_type_scat_source 'IntTabIV Table 2.2B' _cell_angle_alpha 85.28(3) _cell_angle_beta 74.54(3) _cell_angle_gamma 87.96(3) _cell_formula_units_Z 1 _cell_length_a 8.226(3) _cell_length_b 8.393(3) _cell_length_c 13.878(6) _cell_measurement_reflns_used 31 _cell_measurement_temperature 294.0(10) _cell_measurement_theta_max 29.7 _cell_measurement_theta_min 14.8 _cell_volume 920.2(6) _diffrn_measurement_device 'Nicolet R3m/V' _diffrn_measurement_method \w/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.011 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 3478 _diffrn_reflns_theta_max 50.0 _diffrn_standards_decay_% .0 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 5.09 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_correction_T_min 0.72 _exptl_absorpt_correction_type empirical _exptl_crystal_colour brown _exptl_crystal_density_diffrn 2.12 _exptl_crystal_description parallelepiped _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.27 _refine_diff_density_max 0.78 _refine_diff_density_min -0.77 _refine_ls_extinction_coef 0.00240(10) _refine_ls_goodness_of_fit_obs 1.33 _refine_ls_number_parameters 169 _refine_ls_number_reflns 2476 _refine_ls_R_factor_obs 0.0333 _refine_ls_shift/esd_max 0.0032 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 1/[\s^2^(F)+0.0005(F^2^)] _refine_ls_wR_factor_obs 0.0461 _reflns_number_observed 2476 _reflns_number_total 3236 _reflns_observed_criterion I>3\s(I) _[local]_cod_data_source_file bk1013.cif loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv I(1) -.25020(10) 1.17590(10) .65380(10) .0820(10) I(2) -.16070(10) .89920(10) .78080(10) .0510(10) I(3) -.06900(10) .63440(10) .90270(10) .0660(10) N(1) .3766(5) .7967(5) .7431(3) .041(2) N(2) .2995(6) .9832(6) .8977(4) .051(2) N(3) .4568(5) .5975(5) .5775(3) .0400(10) C(1) .3986(6) .7358(6) .8310(4) .040(2) C(2) .3609(7) .8358(7) .9097(4) .050(2) C(3) .2773(7) 1.0380(7) .8092(4) .049(2) C(4) .3177(7) .9453(6) .7273(4) .043(2) C(5) .4615(8) .5679(7) .8379(5) .058(2) C(6) .3863(10) .7817(9) 1.0100(5) .068(3) C(7) .2064(10) 1.2041(7) .8008(6) .073(3) C(8) .3028(8) .9978(8) .6246(5) .060(2) C(9) .6205(6) .5796(6) .5265(4) .040(2) C(10) .3375(6) .5205(6) .5525(4) .039(2) C(11) .7476(7) .6679(8) .5607(5) .056(2) C(12) .1577(7) .5484(8) .6111(5) .056(2) H(1) .404(8) .729(8) .685(5) .067(19) H(5A) .4002 .5058 .8967 .099(7) H(5B) .5755 .5751 .8421 .099(7) H(5C) .4744 .5164 .7769 .099(7) H(6A) .3147 .8465 1.0585 .099(7) H(6B) .3483 .6736 1.0266 .099(7) H(6C) .5025 .7899 1.0099 .099(7) H(7A) .1426 1.2167 .7519 .099(7) H(7B) .1382 1.2351 .8643 .099(7) H(7C) .2997 1.2759 .7794 .099(7) H(8A) .3339 .9034 .5889 .099(7) H(8B) .1951 1.0393 .6190 .099(7) H(8C) .3603 1.0974 .6173 .099(7) H(11A) .7704 .5988 .6143 .099(7) H(11B) .6950 .7581 .5957 .099(7) H(11C) .8476 .6995 .5098 .099(7) H(12A) .1477 .6479 .6430 .099(7) H(12B) .1234 .4613 .6611 .099(7) H(12C) .0855 .5518 .5669 .099(7) H(12D) .1189 .6401 .5798 .099(7) H(12E) .0911 .4576 .6095 .099(7) H(12F) .1514 .5644 .6798 .099(7) 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 I(1) I(2) . 2.9900(10) yes N(1) C(1) . 1.338(7) yes N(2) C(2) . 1.334(8) yes N(3) C(9) . 1.354(6) yes C(1) C(2) . 1.394(8) yes C(2) C(6) . 1.494(9) yes C(3) C(7) . 1.500(9) yes C(9) C(11) . 1.499(9) yes C(10) C(12) . 1.506(7) yes I(2) I(3) . 2.8830(10) yes N(1) C(4) . 1.344(7) yes N(2) C(3) . 1.332(8) yes N(3) C(10) . 1.328(7) yes C(1) C(5) . 1.489(8) yes C(3) C(4) . 1.391(8) yes C(4) C(8) . 1.493(9) yes C(9) C(10) 2_666 1.398(7) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag I(1) I(2) I(3) . 179.10(10) yes C(2) N(2) C(3) . 120.1(5) yes N(1) C(1) C(2) . 117.0(5) yes C(2) C(1) C(5) . 124.8(5) yes N(2) C(2) C(6) . 117.8(6) yes N(2) C(3) C(4) . 121.6(5) yes C(4) C(3) C(7) . 120.9(6) yes N(1) C(4) C(8) . 118.1(5) yes N(3) C(9) C(11) . 116.8(5) yes C(11) C(9) C(10) 2_666 123.8(4) yes N(3) C(10) C(9) 2_666 120.5(4) yes C(1) N(1) C(4) . 124.1(5) yes C(9) N(3) C(10) . 120.1(4) yes N(1) C(1) C(5) . 118.1(5) yes N(2) C(2) C(1) . 120.7(6) yes C(1) C(2) C(6) . 121.5(5) yes N(2) C(3) C(7) . 117.6(6) yes N(1) C(4) C(3) . 116.4(5) yes C(3) C(4) C(8) . 125.5(5) yes N(3) C(9) C(10) 2_666 119.4(5) yes N(3) C(10) C(12) . 117.3(5) yes C(12) C(10) C(9) 2_666 122.2(5) yes _cod_database_code 2101336