#------------------------------------------------------------------------------ #$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060210.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_4060210 _journal_name_full 'Organometallics' _journal_year 2004 _chemical_formula_sum 'C24 H19 N8' _chemical_formula_moiety 'C24 H19 N8' _chemical_formula_weight 419.47 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _cell_length_a 7.851(1) _cell_length_b 10.454(2) _cell_length_c 14.074(3) _cell_angle_alpha 88(2) _cell_angle_beta 83.455(8) _cell_angle_gamma 69.668(7) _cell_volume 1075.8(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 2757 _cell_measurement_theta_min 2.1 _cell_measurement_theta_max 27.3 _cell_measurement_temperature 373.1 _exptl_crystal_description 'platelet' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.295 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 438.00 _exptl_absorpt_coefficient_mu 0.083 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.992 _exptl_absorpt_correction_T_max 0.992 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 7343 _diffrn_reflns_av_R_equivalents 0.054 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.8658 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.8658 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _reflns_number_total 4266 _reflns_number_gt 1986 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0690 _refine_ls_wR_factor_ref 0.0880 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2006 _refine_ls_number_parameters 309 _refine_ls_goodness_of_fit_ref 0.902 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) 3991.5200 5544.2400 1612.5000 ; _refine_ls_shift/su_max 0.2430 _refine_diff_density_max 0.37 _refine_diff_density_min -0.25 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'N' 'N' 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N(1) N -0.1528(6) 0.6027(4) 0.3113(3) 0.077(1) Uani 1.00 1 d . . . N(2) N 0.3485(5) 0.5921(5) 0.1579(3) 0.074(1) Uani 1.00 1 d . . . N(3) N 0.7524(5) 0.7217(5) 0.6695(3) 0.075(1) Uani 1.00 1 d . . . N(4) N 0.2586(6) 0.7173(5) 0.8324(3) 0.089(2) Uani 1.00 1 d . . . N(5) N -0.0985(6) 1.0527(5) 0.8369(3) 0.077(1) Uani 1.00 1 d . . . N(6) N 0.4204(6) 1.0649(5) 0.7015(3) 0.085(2) Uani 1.00 1 d . . . N(7) N 0.6289(4) 0.8683(3) 0.9990(2) 0.0480(9) Uani 1.00 1 d . . . N(8) N 0.8685(4) 0.6327(3) 0.9989(2) 0.0497(9) Uani 1.00 1 d . . . C(1) C 0.2263(5) 0.6514(4) 0.4071(3) 0.047(1) Uani 1.00 1 d . . . C(2) C 0.4043(5) 0.6615(4) 0.4080(3) 0.048(1) Uani 1.00 1 d . . . C(3) C 0.4693(5) 0.6809(4) 0.4895(3) 0.046(1) Uani 1.00 1 d . . . C(4) C 0.3635(5) 0.6895(4) 0.5804(2) 0.0447(9) Uani 1.00 1 d . . . C(5) C 0.1848(5) 0.6816(4) 0.5801(3) 0.049(1) Uani 1.00 1 d . . . C(6) C 0.1198(5) 0.6632(4) 0.4970(3) 0.048(1) Uani 1.00 1 d . . . C(7) C 0.1598(5) 0.6301(4) 0.3227(3) 0.046(1) Uani 1.00 1 d . . . C(8) C -0.0145(6) 0.6146(4) 0.3191(3) 0.053(1) Uani 1.00 1 d . . . C(9) C 0.2668(6) 0.6110(4) 0.2319(3) 0.052(1) Uani 1.00 1 d . . . C(10) C 0.4316(5) 0.7079(4) 0.6650(3) 0.049(1) Uani 1.00 1 d . . . C(11) C 0.6101(5) 0.7158(4) 0.6662(3) 0.051(1) Uani 1.00 1 d . . . C(12) C 0.3336(6) 0.7127(5) 0.7581(3) 0.059(1) Uani 1.00 1 d . . . C(13) C -0.1198(5) 1.0099(4) 0.5824(3) 0.046(1) Uani 1.00 1 d . . . C(14) C 0.0558(5) 1.0198(4) 0.5900(2) 0.0424(9) Uani 1.00 1 d . . . C(15) C 0.1719(5) 1.0106(4) 0.5043(2) 0.045(1) Uani 1.00 1 d . . . C(16) C 0.1086(5) 1.0420(4) 0.6807(2) 0.049(1) Uani 1.00 1 d . . . C(17) C -0.0071(6) 1.0466(4) 0.7673(3) 0.054(1) Uani 1.00 1 d . . . C(18) C 0.2820(6) 1.0535(4) 0.6907(3) 0.058(1) Uani 1.00 1 d . . . C(19) C 0.7922(6) 0.8774(4) 1.0387(3) 0.057(1) Uani 1.00 1 d . . . C(20) C 0.9344(6) 0.7329(4) 1.0433(3) 0.061(1) Uani 1.00 1 d . . . C(21) C 0.5549(6) 0.7764(4) 1.0591(4) 0.072(1) Uani 1.00 1 d . . . C(22) C 0.6962(6) 0.6303(4) 1.0538(4) 0.071(1) Uani 1.00 1 d . . . C(23) C 0.6794(7) 0.8126(4) 0.8996(3) 0.062(1) Uani 1.00 1 d . . . C(24) C 0.8319(6) 0.6730(4) 0.8993(3) 0.062(1) Uani 1.00 1 d . . . H(1) H 0.4792(5) 0.6537(4) 0.3489(3) 0.039(9) Uiso 1.00 1 c . . . H(2) H 0.5868(5) 0.6887(4) 0.4859(3) 0.039(9) Uiso 1.00 1 c . . . H(3) H 0.1097(5) 0.6872(4) 0.6389(3) 0.036(9) Uiso 1.00 1 c . . . H(4) H 0.0026(5) 0.6549(4) 0.5004(3) 0.06(1) Uiso 1.00 1 c . . . H(5) H -0.2037(5) 1.0248(4) 0.6500(3) 0.06(1) Uiso 1.00 1 c . . . H(6) H 0.2888(5) 1.0303(4) 0.5146(2) 0.040(9) Uiso 1.00 1 c . . . H(7) H 0.8437(6) 0.9316(4) 0.9983(3) 0.08(1) Uiso 1.00 1 c . . . H(8) H 0.7581(6) 0.9175(4) 1.1011(3) 0.09(2) Uiso 1.00 1 c . . . H(9) H 0.9492(6) 0.7102(4) 1.1083(3) 0.06(1) Uiso 1.00 1 c . . . H(10) H 1.0480(6) 0.7306(4) 1.0104(3) 0.09(2) Uiso 1.00 1 c . . . H(11) H 0.5307(6) 0.8081(4) 1.1237(4) 0.13(2) Uiso 1.00 1 c . . . H(12) H 0.4447(6) 0.7769(4) 1.0371(4) 0.11(2) Uiso 1.00 1 c . . . H(13) H 0.6502(6) 0.5729(4) 1.0211(4) 0.08(2) Uiso 1.00 1 c . . . H(14) H 0.7172(6) 0.5973(4) 1.1164(4) 0.07(1) Uiso 1.00 1 c . . . H(15) H 0.5768(7) 0.8026(4) 0.8751(3) 0.10(2) Uiso 1.00 1 c . . . H(16) H 0.7220(7) 0.8730(4) 0.8605(3) 0.07(1) Uiso 1.00 1 c . . . H(17) H 0.9400(6) 0.6780(4) 0.8640(3) 0.08(1) Uiso 1.00 1 c . . . H(18) H 0.7956(6) 0.6068(4) 0.8702(3) 0.09(2) Uiso 1.00 1 c . . . H(19) H 0.5000 1.0000 1.0000 440.8411 Uiso 1.00 1 c . . . H(20) H 1.0000 0.5000 1.0000 0.16(4) Uiso 1.00 1 c . . . _cod_database_code 4060210