#------------------------------------------------------------------------------ #$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000392.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_4000392 _journal_name_full 'Chemistry of Materials' _journal_paper_doi 10.1021/cm035379d _journal_year 2004 _chemical_formula_sum 'C44 H34 N4 Si' _chemical_formula_weight 646.84 _chemical_name_common lj28a _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 61.103(4) _cell_angle_beta 68.788(4) _cell_angle_gamma 74.871(5) _cell_formula_units_Z 2 _cell_length_a 11.681(3) _cell_length_b 13.303(3) _cell_length_c 13.344(3) _cell_measurement_reflns_used ? _cell_measurement_temperature 293(2) _cell_measurement_theta_max ? _cell_measurement_theta_min ? _cell_volume 1682.9(7) _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0537 _diffrn_reflns_av_sigmaI/netI 0.2980 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 12187 _diffrn_reflns_theta_max 28.51 _diffrn_reflns_theta_min 1.76 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 0.109 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.760 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ? _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.276 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 680 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.05 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.716 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 442 _refine_ls_number_reflns 7751 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.716 _refine_ls_R_factor_all 0.2172 _refine_ls_R_factor_gt 0.0604 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0715 _refine_ls_wR_factor_ref 0.0914 _reflns_number_gt 2223 _reflns_number_total 7751 _reflns_threshold_expression >2sigma(I) _[local]_cod_cif_authors_sg_H-M P-1 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4000392 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 Si1 Si -0.17439(8) 0.37843(8) 0.43882(8) 0.0474(3) Uani 1 1 d . . . N1 N -0.0185(2) -0.0618(2) 0.2460(2) 0.0497(8) Uani 1 1 d . . . N2 N 0.1403(3) -0.0085(2) 0.0590(2) 0.0577(8) Uani 1 1 d . . . N3 N -0.4530(2) 0.8230(2) 0.6170(2) 0.0442(7) Uani 1 1 d . . . N4 N -0.2680(2) 0.8265(2) 0.6559(2) 0.0525(8) Uani 1 1 d . . . C1 C -0.2255(3) 0.2721(2) 0.5951(2) 0.0641(10) Uani 1 1 d . . . H1A H -0.3091 0.2590 0.6131 0.096 Uiso 1 1 calc R . . H1B H -0.2210 0.3011 0.6468 0.096 Uiso 1 1 calc R . . H1C H -0.1730 0.2008 0.6069 0.096 Uiso 1 1 calc R . . C2 C -0.0128(2) 0.4042(2) 0.4040(3) 0.0673(11) Uani 1 1 d . . . H2A H 0.0399 0.3330 0.4156 0.101 Uiso 1 1 calc R . . H2B H -0.0083 0.4331 0.4557 0.101 Uiso 1 1 calc R . . H2C H 0.0137 0.4597 0.3226 0.101 Uiso 1 1 calc R . . C3 C -0.1827(3) 0.3448(3) 0.3213(3) 0.0413(8) Uani 1 1 d . . . C4 C -0.2790(2) 0.5153(2) 0.3930(3) 0.0431(9) Uani 1 1 d . . . C5 C -0.2990(3) 0.5332(2) 0.2919(3) 0.0417(8) Uani 1 1 d . . . C6 C -0.2429(3) 0.4383(3) 0.2503(3) 0.0449(9) Uani 1 1 d . . . C7 C -0.1263(3) 0.2405(3) 0.3002(3) 0.0424(9) Uani 1 1 d . . . C8 C -0.1347(3) 0.1330(3) 0.3941(3) 0.0514(10) Uani 1 1 d . . . H8A H -0.1678 0.1269 0.4713 0.062 Uiso 1 1 calc R . . C9 C -0.0955(3) 0.0327(3) 0.3777(3) 0.0526(10) Uani 1 1 d . . . H9A H -0.1040 -0.0393 0.4429 0.063 Uiso 1 1 calc R . . C10 C -0.0438(3) 0.0412(3) 0.2635(3) 0.0449(9) Uani 1 1 d . . . C11 C -0.0237(3) 0.1475(3) 0.1691(3) 0.0463(9) Uani 1 1 d . . . H11A H 0.0172 0.1528 0.0929 0.056 Uiso 1 1 calc R . . C12 C -0.0640(3) 0.2470(2) 0.1864(3) 0.0504(9) Uani 1 1 d . . . H12A H -0.0494 0.3186 0.1218 0.060 Uiso 1 1 calc R . . C13 C -0.0837(3) -0.1569(3) 0.3192(3) 0.0600(10) Uani 1 1 d . . . H13A H -0.1449 -0.1656 0.3899 0.072 Uiso 1 1 calc R . . C14 C -0.0469(3) -0.2349(3) 0.2746(3) 0.0679(11) Uani 1 1 d . . . H14A H -0.0774 -0.3057 0.3083 0.082 Uiso 1 1 calc R . . C15 C 0.0471(3) -0.1895(3) 0.1664(3) 0.0532(10) Uani 1 1 d . . . C16 C 0.1207(3) -0.2258(3) 0.0797(3) 0.0679(12) Uani 1 1 d . . . H16A H 0.1161 -0.2977 0.0865 0.082 Uiso 1 1 calc R . . C17 C 0.2001(3) -0.1524(3) -0.0159(3) 0.0717(12) Uani 1 1 d . . . H17A H 0.2500 -0.1734 -0.0766 0.086 Uiso 1 1 calc R . . C18 C 0.2072(3) -0.0461(3) -0.0235(3) 0.0710(11) Uani 1 1 d . . . H18A H 0.2622 0.0018 -0.0904 0.085 Uiso 1 1 calc R . . C19 C 0.0626(3) -0.0804(3) 0.1494(3) 0.0471(9) Uani 1 1 d . . . C20 C -0.3300(3) 0.5923(2) 0.4546(3) 0.0419(8) Uani 1 1 d . . . C21 C -0.2719(3) 0.5882(2) 0.5302(3) 0.0470(9) Uani 1 1 d . . . H21A H -0.2043 0.5337 0.5453 0.056 Uiso 1 1 calc R . . C22 C -0.3108(3) 0.6626(3) 0.5846(2) 0.0498(9) Uani 1 1 d . . . H22A H -0.2684 0.6588 0.6335 0.060 Uiso 1 1 calc R . . C23 C -0.4132(3) 0.7423(3) 0.5652(3) 0.0406(8) Uani 1 1 d . . . C24 C -0.4766(3) 0.7431(3) 0.4970(3) 0.0534(10) Uani 1 1 d . . . H24A H -0.5476 0.7940 0.4867 0.064 Uiso 1 1 calc R . . C25 C -0.4368(3) 0.6690(3) 0.4427(3) 0.0566(10) Uani 1 1 d . . . H25A H -0.4823 0.6704 0.3974 0.068 Uiso 1 1 calc R . . C26 C -0.5709(3) 0.8829(3) 0.6303(3) 0.0556(10) Uani 1 1 d . . . H26A H -0.6349 0.8738 0.6104 0.067 Uiso 1 1 calc R . . C27 C -0.5784(3) 0.9562(3) 0.6763(3) 0.0587(10) Uani 1 1 d . . . H27A H -0.6472 1.0060 0.6923 0.070 Uiso 1 1 calc R . . C28 C -0.4631(3) 0.9436(3) 0.6958(3) 0.0496(9) Uani 1 1 d . . . C29 C -0.4116(3) 0.9926(3) 0.7373(3) 0.0623(11) Uani 1 1 d . . . H29A H -0.4575 1.0488 0.7628 0.075 Uiso 1 1 calc R . . C30 C -0.2908(3) 0.9568(3) 0.7403(3) 0.0630(10) Uani 1 1 d . . . H30A H -0.2544 0.9874 0.7697 0.076 Uiso 1 1 calc R . . C31 C -0.2232(3) 0.8746(3) 0.6991(3) 0.0630(10) Uani 1 1 d . . . H31A H -0.1417 0.8519 0.7020 0.076 Uiso 1 1 calc R . . C32 C -0.3848(3) 0.8600(3) 0.6566(3) 0.0444(9) Uani 1 1 d . . . C33 C -0.2604(3) 0.4569(3) 0.1372(3) 0.0441(9) Uani 1 1 d . . . C34 C -0.3417(3) 0.3972(3) 0.1381(3) 0.0558(10) Uani 1 1 d . . . H34A H -0.3840 0.3428 0.2102 0.067 Uiso 1 1 calc R . . C35 C -0.3610(3) 0.4171(3) 0.0338(4) 0.0775(13) Uani 1 1 d . . . H35A H -0.4164 0.3766 0.0358 0.093 Uiso 1 1 calc R . . C36 C -0.2980(5) 0.4973(4) -0.0734(4) 0.0964(18) Uani 1 1 d . . . H36A H -0.3100 0.5107 -0.1443 0.116 Uiso 1 1 calc R . . C37 C -0.2189(4) 0.5562(3) -0.0749(4) 0.0916(16) Uani 1 1 d . . . H37A H -0.1771 0.6109 -0.1472 0.110 Uiso 1 1 calc R . . C38 C -0.1990(3) 0.5366(3) 0.0288(3) 0.0669(11) Uani 1 1 d . . . H38A H -0.1435 0.5777 0.0257 0.080 Uiso 1 1 calc R . . C39 C -0.3695(3) 0.6343(3) 0.2167(3) 0.0432(9) Uani 1 1 d . . . C40 C -0.4827(3) 0.6236(3) 0.2130(3) 0.0510(9) Uani 1 1 d . . . H40A H -0.5166 0.5538 0.2612 0.061 Uiso 1 1 calc R . . C41 C -0.5452(3) 0.7152(4) 0.1389(3) 0.0648(11) Uani 1 1 d . . . H41A H -0.6217 0.7068 0.1386 0.078 Uiso 1 1 calc R . . C42 C -0.4973(4) 0.8175(4) 0.0663(3) 0.0766(13) Uani 1 1 d . . . H42A H -0.5395 0.8788 0.0156 0.092 Uiso 1 1 calc R . . C43 C -0.3848(4) 0.8288(3) 0.0690(3) 0.0732(12) Uani 1 1 d . . . H43A H -0.3509 0.8985 0.0194 0.088 Uiso 1 1 calc R . . C44 C -0.3214(3) 0.7386(3) 0.1439(3) 0.0588(10) Uani 1 1 d . . . H44A H -0.2460 0.7482 0.1452 0.071 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Si1 0.0483(6) 0.0488(7) 0.0518(6) -0.0291(6) -0.0180(5) 0.0053(5) N1 0.0519(19) 0.040(2) 0.053(2) -0.0229(17) -0.0064(16) -0.0028(15) N2 0.060(2) 0.060(2) 0.058(2) -0.0363(18) -0.0056(17) -0.0060(16) N3 0.0451(18) 0.0436(18) 0.0523(18) -0.0291(15) -0.0153(15) 0.0021(15) N4 0.050(2) 0.059(2) 0.061(2) -0.0329(17) -0.0217(17) -0.0038(16) C1 0.080(3) 0.063(2) 0.058(2) -0.034(2) -0.028(2) 0.007(2) C2 0.050(2) 0.084(3) 0.083(3) -0.051(2) -0.023(2) 0.0046(19) C3 0.042(2) 0.044(2) 0.043(2) -0.0216(19) -0.0113(17) -0.0062(17) C4 0.043(2) 0.047(2) 0.047(2) -0.0259(19) -0.0193(18) 0.0040(17) C5 0.040(2) 0.041(2) 0.043(2) -0.0160(19) -0.0123(18) -0.0036(16) C6 0.043(2) 0.050(2) 0.045(2) -0.027(2) -0.0081(18) -0.0042(18) C7 0.047(2) 0.043(2) 0.045(2) -0.024(2) -0.0178(19) 0.0015(18) C8 0.060(2) 0.047(2) 0.040(2) -0.017(2) -0.0122(19) 0.0005(19) C9 0.063(2) 0.041(2) 0.045(2) -0.0157(19) -0.011(2) -0.0044(18) C10 0.049(2) 0.041(2) 0.043(2) -0.020(2) -0.0115(19) 0.0000(18) C11 0.056(2) 0.046(2) 0.037(2) -0.022(2) -0.0089(18) -0.0019(19) C12 0.058(2) 0.042(2) 0.049(2) -0.021(2) -0.0104(19) -0.0047(18) C13 0.065(3) 0.048(3) 0.057(3) -0.019(2) -0.007(2) -0.010(2) C14 0.083(3) 0.039(2) 0.081(3) -0.030(2) -0.014(2) -0.013(2) C15 0.063(3) 0.049(3) 0.056(3) -0.029(2) -0.022(2) 0.002(2) C16 0.080(3) 0.057(3) 0.083(3) -0.046(3) -0.027(3) 0.005(2) C17 0.076(3) 0.075(3) 0.084(3) -0.055(3) -0.025(3) 0.009(2) C18 0.063(3) 0.090(3) 0.064(3) -0.048(3) 0.001(2) -0.013(2) C19 0.044(2) 0.053(3) 0.053(3) -0.031(2) -0.012(2) -0.0033(19) C20 0.044(2) 0.048(2) 0.044(2) -0.0276(19) -0.0133(18) -0.0038(17) C21 0.047(2) 0.046(2) 0.055(2) -0.029(2) -0.0183(19) 0.0070(17) C22 0.052(2) 0.058(2) 0.055(2) -0.035(2) -0.0211(19) 0.0016(19) C23 0.038(2) 0.039(2) 0.044(2) -0.0195(18) -0.0104(18) -0.0022(17) C24 0.047(2) 0.062(3) 0.069(3) -0.046(2) -0.027(2) 0.0158(18) C25 0.048(2) 0.072(3) 0.073(3) -0.047(2) -0.031(2) 0.012(2) C26 0.040(2) 0.055(2) 0.070(3) -0.032(2) -0.0114(19) 0.0031(19) C27 0.061(3) 0.057(3) 0.063(3) -0.038(2) -0.010(2) 0.002(2) C28 0.054(3) 0.055(3) 0.044(2) -0.027(2) -0.012(2) -0.004(2) C29 0.081(3) 0.059(3) 0.052(2) -0.033(2) -0.007(2) -0.013(2) C30 0.083(3) 0.061(3) 0.062(3) -0.032(2) -0.026(2) -0.016(2) C31 0.066(3) 0.067(3) 0.069(3) -0.034(2) -0.027(2) -0.006(2) C32 0.049(2) 0.046(2) 0.038(2) -0.0184(18) -0.0089(19) -0.011(2) C33 0.051(2) 0.042(2) 0.042(3) -0.024(2) -0.011(2) 0.0010(18) C34 0.063(3) 0.056(3) 0.058(3) -0.030(2) -0.022(2) -0.001(2) C35 0.094(3) 0.083(3) 0.100(3) -0.066(3) -0.059(3) 0.022(3) C36 0.158(5) 0.079(4) 0.064(4) -0.044(3) -0.053(4) 0.026(3) C37 0.149(5) 0.059(3) 0.050(3) -0.023(3) -0.013(3) -0.007(3) C38 0.093(3) 0.059(3) 0.046(3) -0.026(2) -0.009(2) -0.012(2) C39 0.053(3) 0.043(3) 0.041(2) -0.024(2) -0.015(2) -0.001(2) C40 0.060(3) 0.045(2) 0.046(2) -0.020(2) -0.017(2) 0.001(2) C41 0.065(3) 0.076(3) 0.061(3) -0.038(2) -0.029(2) 0.013(3) C42 0.095(4) 0.064(3) 0.073(3) -0.031(3) -0.045(3) 0.022(3) C43 0.104(4) 0.049(3) 0.061(3) -0.017(2) -0.029(3) -0.006(3) C44 0.070(3) 0.048(3) 0.061(3) -0.024(2) -0.023(2) -0.003(2)