Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2004 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Sumio Kaizaki' 'Akira Fuyuhiro' 'Satoshi Kawata' 'Syotaro Morimoto' 'Keisaku Nakano' 'Saburo Nasu' 'Naohiko Suemura' 'Takashi Yagi' _publ_contact_author_name 'Prof Sumio Kaizaki' _publ_contact_author_address ; Department of Chemistry Graduate School of Science, Osaka University 1-1 Machikaneyama chyo Toyonaka Osaka 560-0043 JAPAN ; _publ_contact_author_email KAIZAKI@CHEM.SCI.OSAKA-U.AC.JP _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Magnetic behavior and Mossbauer spectra of spin-crossover pyrazolate bridged dinuclear diirion(II) complexes: X-ray structures of high-spin and low-spin [{Fe(NCBH3)(py)}2(u-bpypz)2] ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku/MSC and Rigaku Corporation. (2001). CrystalStructure. Single Crystal Structure Analysis Software. Version 3.10. Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381-5209. Rigaku, 3-9-12 Akishima, Tokyo 196-8666, Japan. Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W., CRYSTALS Issue 10, Chemical Crystallography Laboratory, Oxford, UK. ; #============================================================================== data_[Fe2(bpypz)2(NCBH3)2(py)2](296K) _audit_creation_date 2003-01-28 _audit_creation_method 'by CrystalStructure v3.10' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C38 H34 B2 Fe2 N12 ' _chemical_formula_moiety 'C38 H34 B2 Fe2 N12 ' _chemical_formula_weight 792.08 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 #------------------------------------------------------------------------------ _cell_length_a 13.4293(8) _cell_length_b 9.3858(4) _cell_length_c 15.2459(7) _cell_angle_alpha 90 _cell_angle_beta 98.051(2) _cell_angle_gamma 90 _cell_volume 1902.7(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 12292 _cell_measurement_theta_min 2.6 _cell_measurement_theta_max 27.4 _cell_measurement_temperature 296.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.382 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 816.00 _exptl_absorpt_coefficient_mu 0.807 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K¥a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type ? _diffrn_reflns_number 8384 _diffrn_reflns_av_R_equivalents 0.040 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.9972 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.9972 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4366 _reflns_number_gt 0 _reflns_threshold_expression F^2^>2.0¥s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0390 _refine_ls_wR_factor_ref 0.1060 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 4366 _refine_ls_number_parameters 313 _refine_ls_goodness_of_fit_ref 0.841 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[¥s^2^(Fo^2^)+(0.0507P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0290 _refine_diff_density_max 0.37 _refine_diff_density_min -0.32 _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) ; B B 0.001 0.001 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Fe Fe 0.346 0.844 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Fe1 Fe 0.11889(3) 0.09275(4) 0.94161(3) 0.0474(2) Uani 1.00 1 d . . . N1 N 0.1093(2) 0.3174(3) 0.8884(2) 0.0547(7) Uani 1.00 1 d . . . N2 N -0.0240(2) 0.1650(3) 0.9626(2) 0.0474(6) Uani 1.00 1 d . . . N3 N -0.1004(2) 0.1050(3) 0.9989(2) 0.0469(6) Uani 1.00 1 d . . . N4 N -0.2664(2) 0.0219(3) 1.0608(2) 0.0509(7) Uani 1.00 1 d . . . N5 N 0.0816(2) 0.0233(3) 0.8067(2) 0.0629(8) Uani 1.00 1 d . . . N6 N 0.1903(2) 0.1838(3) 1.0700(2) 0.0495(6) Uani 1.00 1 d . . . C1 C 0.1780(3) 0.3915(4) 0.8522(2) 0.066(1) Uani 1.00 1 d . . . C2 C 0.1629(4) 0.5290(4) 0.8221(3) 0.072(1) Uani 1.00 1 d . . . C3 C 0.0736(4) 0.5922(5) 0.8272(3) 0.077(1) Uani 1.00 1 d . . . C4 C 0.0008(4) 0.5184(4) 0.8631(3) 0.065(1) Uani 1.00 1 d . . . C5 C 0.0199(3) 0.3813(3) 0.8938(2) 0.0502(8) Uani 1.00 1 d . . . C6 C -0.0526(2) 0.2972(3) 0.9346(2) 0.0455(7) Uani 1.00 1 d . . . C7 C -0.1488(3) 0.3236(4) 0.9535(2) 0.0530(9) Uani 1.00 1 d . . . C8 C -0.1765(2) 0.1997(3) 0.9937(2) 0.0466(8) Uani 1.00 1 d . . . C9 C -0.2667(2) 0.1570(4) 1.0298(2) 0.0486(8) Uani 1.00 1 d . . . C10 C -0.3475(3) 0.2465(4) 1.0334(3) 0.067(1) Uani 1.00 1 d . . . C11 C -0.4296(3) 0.1987(6) 1.0676(3) 0.083(1) Uani 1.00 1 d . . . C12 C -0.4301(3) 0.0628(5) 1.0983(3) 0.077(1) Uani 1.00 1 d . . . C13 C -0.3480(3) -0.0222(5) 1.0941(2) 0.065(1) Uani 1.00 1 d . . . C14 C 0.0623(3) -0.0242(3) 0.7378(3) 0.0547(8) Uani 1.00 1 d . . . C15 C 0.2714(3) 0.2674(4) 1.0788(3) 0.064(1) Uani 1.00 1 d . . . C16 C 0.3154(3) 0.3214(5) 1.1586(3) 0.081(1) Uani 1.00 1 d . . . C17 C 0.2738(4) 0.2900(5) 1.2326(3) 0.086(1) Uani 1.00 1 d . . . C18 C 0.1905(4) 0.2056(4) 1.2258(3) 0.076(1) Uani 1.00 1 d . . . C19 C 0.1516(3) 0.1548(4) 1.1442(2) 0.0584(9) Uani 1.00 1 d . . . B1 B 0.0352(4) -0.0945(6) 0.6433(3) 0.069(1) Uani 1.00 1 d . . . H1 H 0.241(3) 0.345(4) 0.851(2) 0.08(1) Uiso 1.00 1 c . . . H2 H 0.220(3) 0.568(4) 0.799(2) 0.07(1) Uiso 1.00 1 c . . . H3 H 0.059(3) 0.685(4) 0.807(2) 0.09(1) Uiso 1.00 1 c . . . H4 H -0.056(2) 0.550(3) 0.864(2) 0.05(1) Uiso 1.00 1 c . . . H5 H -0.188(2) 0.400(3) 0.943(2) 0.053(9) Uiso 1.00 1 c . . . H6 H -0.346(2) 0.333(4) 1.010(2) 0.06(1) Uiso 1.00 1 c . . . H7 H -0.482(3) 0.253(4) 1.070(2) 0.08(1) Uiso 1.00 1 c . . . H8 H -0.480(3) 0.028(4) 1.122(2) 0.07(1) Uiso 1.00 1 c . . . H9 H -0.348(2) -0.124(4) 1.114(2) 0.07(1) Uiso 1.00 1 c . . . H10 H 0.031(3) -0.201(5) 0.649(3) 0.12(2) Uiso 1.00 1 c . . . H11 H -0.027(3) -0.053(5) 0.609(3) 0.13(2) Uiso 1.00 1 c . . . H12 H 0.086(3) -0.078(4) 0.595(2) 0.10(1) Uiso 1.00 1 c . . . H13 H 0.297(2) 0.292(3) 1.020(2) 0.06(1) Uiso 1.00 1 c . . . H14 H 0.374(3) 0.380(4) 1.154(2) 0.10(1) Uiso 1.00 1 c . . . H15 H 0.299(3) 0.322(4) 1.282(3) 0.09(1) Uiso 1.00 1 c . . . H16 H 0.155(3) 0.185(4) 1.274(2) 0.08(1) Uiso 1.00 1 c . . . H17 H 0.095(2) 0.099(3) 1.137(2) 0.053(9) Uiso 1.00 1 c . . . 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 Fe1 0.0486(3) 0.0368(2) 0.0557(3) 0.0009(2) 0.0032(2) 0.0037(2) N1 0.062(2) 0.045(2) 0.056(2) -0.005(1) 0.005(1) 0.006(1) N2 0.049(2) 0.034(1) 0.057(2) 0.001(1) 0.002(1) 0.003(1) N3 0.044(1) 0.037(1) 0.058(2) -0.000(1) 0.005(1) 0.004(1) N4 0.052(2) 0.049(2) 0.051(2) 0.001(1) 0.006(1) -0.000(1) N5 0.065(2) 0.054(2) 0.067(2) 0.002(1) -0.001(2) 0.003(2) N6 0.048(2) 0.042(1) 0.058(2) 0.001(1) 0.005(1) 0.000(1) C1 0.074(3) 0.060(2) 0.063(2) -0.010(2) 0.010(2) 0.009(2) C2 0.096(3) 0.060(2) 0.060(2) -0.019(3) 0.015(2) 0.012(2) C3 0.113(4) 0.049(2) 0.070(3) -0.004(3) 0.010(2) 0.018(2) C4 0.081(3) 0.047(2) 0.068(2) 0.006(2) 0.007(2) 0.013(2) C5 0.066(2) 0.039(2) 0.043(2) -0.001(2) -0.002(2) 0.001(1) C6 0.054(2) 0.035(2) 0.045(2) 0.001(1) -0.004(2) 0.001(1) C7 0.058(2) 0.040(2) 0.058(2) 0.013(2) -0.002(2) 0.003(2) C8 0.049(2) 0.041(2) 0.047(2) 0.006(2) -0.002(2) 0.001(1) C9 0.047(2) 0.048(2) 0.048(2) 0.006(2) -0.000(1) -0.003(1) C10 0.058(3) 0.061(3) 0.083(3) 0.012(2) 0.006(2) 0.007(2) C11 0.057(3) 0.094(4) 0.098(3) 0.020(3) 0.014(2) -0.001(3) C12 0.059(3) 0.094(4) 0.083(3) -0.001(3) 0.024(2) 0.006(2) C13 0.062(3) 0.068(3) 0.066(3) 0.000(2) 0.015(2) 0.003(2) C14 0.053(2) 0.045(2) 0.065(2) 0.003(2) 0.003(2) 0.007(2) C15 0.055(2) 0.067(2) 0.070(3) -0.011(2) 0.008(2) 0.000(2) C16 0.071(3) 0.079(3) 0.089(3) -0.024(2) -0.006(3) -0.005(3) C17 0.105(4) 0.076(3) 0.067(3) -0.015(3) -0.019(3) -0.002(2) C18 0.099(3) 0.072(3) 0.057(3) -0.007(2) 0.005(2) 0.009(2) C19 0.056(2) 0.053(2) 0.064(3) -0.007(2) 0.004(2) 0.007(2) B1 0.081(3) 0.061(3) 0.064(3) 0.003(3) 0.009(3) -0.006(3) #============================================================================== _computing_data_collection Unknown _computing_cell_refinement Unknown _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure Ver. 3.10' _computing_molecular_graphics ? #============================================================================== # EndofCIF data_[Fe2(bpypz)2(NCBH3)2(py)2](100K) _audit_creation_date 2001-07-30 _audit_creation_method 'by CrystalStructure v2.00' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C38 H34 B2 Fe2 N12 ' _chemical_formula_moiety 'C38 H34 B2 Fe2 N12 ' _chemical_formula_weight 792.08 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 #------------------------------------------------------------------------------ _cell_length_a 13.360(2) _cell_length_b 9.1198(7) _cell_length_c 14.817(1) _cell_angle_alpha 90 _cell_angle_beta 98.804(4) _cell_angle_gamma 90 _cell_volume 1784.0(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 17580 _cell_measurement_theta_min 2.6 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 296.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.474 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.861 _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 0.578 _exptl_absorpt_correction_T_max 0.918 #============================================================================== # EXPERIMENTAL DATA _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 7316 _diffrn_reflns_av_R_equivalents 0.051 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9816 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9816 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4266 _reflns_number_gt 0 _reflns_threshold_expression F^2^>2.0¥s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0470 _refine_ls_wR_factor_ref 0.1280 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 4017 _refine_ls_number_parameters 312 _refine_ls_goodness_of_fit_ref 0.956 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[¥s^2^(Fo^2^)+(0.000P)^2^+0.000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 0.40 _refine_diff_density_min -0.64 _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 0.006 0.003 ; 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 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; B B 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Fe Fe 0.349 0.972 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Fe1 Fe 0.38307(3) 0.40883(5) 0.55338(3) 0.0251(1) Uani 1.00 1 d . . . N1 N 0.3820(2) 0.2012(3) 0.6091(2) 0.0288(6) Uani 1.00 1 d . . . N2 N 0.5180(2) 0.3430(3) 0.5380(2) 0.0256(5) Uani 1.00 1 d . . . N3 N 0.5951(2) 0.4030(3) 0.5010(2) 0.0254(5) Uani 1.00 1 d . . . N4 N 0.7555(2) 0.4919(3) 0.4403(2) 0.0273(6) Uani 1.00 1 d . . . N5 N 0.4247(2) 0.4797(3) 0.6793(2) 0.0285(6) Uani 1.00 1 d . . . N6 N 0.3239(2) 0.3260(3) 0.4316(2) 0.0263(6) Uani 1.00 1 d . . . C1 C 0.3103(3) 0.1309(4) 0.6463(2) 0.0338(7) Uani 1.00 1 d . . . C2 C 0.3198(3) -0.0111(4) 0.6791(2) 0.0375(8) Uani 1.00 1 d . . . C3 C 0.4087(3) -0.0852(4) 0.6775(2) 0.0361(8) Uani 1.00 1 d . . . C4 C 0.4849(3) -0.0150(4) 0.6420(2) 0.0332(8) Uani 1.00 1 d . . . C5 C 0.4704(2) 0.1251(3) 0.6075(2) 0.0283(7) Uani 1.00 1 d . . . C6 C 0.5456(2) 0.2056(3) 0.5665(2) 0.0267(7) Uani 1.00 1 d . . . C7 C 0.6424(3) 0.1750(4) 0.5473(2) 0.0300(7) Uani 1.00 1 d . . . C8 C 0.6702(2) 0.3019(3) 0.5064(2) 0.0274(7) Uani 1.00 1 d . . . C9 C 0.7599(2) 0.3499(3) 0.4701(2) 0.0270(7) Uani 1.00 1 d . . . C10 C 0.8427(3) 0.2601(4) 0.4668(2) 0.0329(7) Uani 1.00 1 d . . . C11 C 0.9255(3) 0.3143(4) 0.4321(2) 0.0362(8) Uani 1.00 1 d . . . C12 C 0.9233(3) 0.4583(4) 0.4032(2) 0.0362(8) Uani 1.00 1 d . . . C13 C 0.8384(3) 0.5414(4) 0.4084(2) 0.0339(7) Uani 1.00 1 d . . . C14 C 0.4416(2) 0.5195(4) 0.7539(2) 0.0287(7) Uani 1.00 1 d . . . C15 C 0.2401(3) 0.2419(4) 0.4210(2) 0.0327(7) Uani 1.00 1 d . . . C16 C 0.1981(3) 0.1816(4) 0.3386(2) 0.0382(8) Uani 1.00 1 d . . . C17 C 0.2429(3) 0.2076(4) 0.2619(2) 0.0356(8) Uani 1.00 1 d . . . C18 C 0.3277(3) 0.2949(4) 0.2709(2) 0.0334(7) Uani 1.00 1 d . . . C19 C 0.3661(3) 0.3517(4) 0.3555(2) 0.0289(7) Uani 1.00 1 d . . . B1 B 0.4663(3) 0.5817(5) 0.8559(3) 0.0331(8) Uani 1.00 1 d . . . H1 H 0.252(3) 0.182(4) 0.651(2) 0.03(1) Uiso 1.00 1 c . . . H2 H 0.266(3) -0.046(4) 0.702(2) 0.04(1) Uiso 1.00 1 c . . . H3 H 0.418(2) -0.182(4) 0.698(2) 0.029(9) Uiso 1.00 1 c . . . H4 H 0.541(3) -0.055(4) 0.638(2) 0.04(1) Uiso 1.00 1 c . . . H5 H 0.675(2) 0.089(3) 0.560(2) 0.023(8) Uiso 1.00 1 c . . . H6 H 0.845(3) 0.159(4) 0.485(2) 0.04(1) Uiso 1.00 1 c . . . H7 H 0.976(3) 0.249(4) 0.425(3) 0.05(1) Uiso 1.00 1 c . . . H8 H 0.978(3) 0.503(4) 0.382(2) 0.04(1) Uiso 1.00 1 c . . . H9 H 0.840(2) 0.639(4) 0.389(2) 0.021(8) Uiso 1.00 1 c . . . H10 H 0.405(3) 0.557(4) 0.900(2) 0.04(1) Uiso 1.00 1 c . . . H11 H 0.537(3) 0.530(4) 0.889(2) 0.05(1) Uiso 1.00 1 c . . . H12 H 0.467(3) 0.707(4) 0.851(2) 0.05(1) Uiso 1.00 1 c . . . H13 H 0.208(2) 0.221(3) 0.476(2) 0.021(8) Uiso 1.00 1 c . . . H14 H 0.137(3) 0.124(4) 0.335(2) 0.033(9) Uiso 1.00 1 c . . . H15 H 0.217(3) 0.159(4) 0.205(2) 0.04(1) Uiso 1.00 1 c . . . H16 H 0.365(2) 0.317(4) 0.221(2) 0.034(9) Uiso 1.00 1 c . . . H17 H 0.428(3) 0.419(4) 0.364(2) 0.04(1) Uiso 1.00 1 c . . . 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 Fe1 0.0266(2) 0.0212(2) 0.0267(2) -0.0003(2) 0.0014(2) 0.0011(2) N1 0.033(2) 0.027(1) 0.026(1) -0.003(1) 0.003(1) 0.000(1) N2 0.030(1) 0.021(1) 0.024(1) 0.000(1) 0.001(1) 0.002(1) N3 0.024(1) 0.026(1) 0.025(1) 0.001(1) 0.002(1) 0.001(1) N4 0.030(1) 0.026(1) 0.025(1) -0.002(1) 0.000(1) 0.000(1) N5 0.027(1) 0.022(1) 0.036(1) -0.000(1) 0.004(1) 0.003(1) N6 0.027(1) 0.022(1) 0.030(1) 0.002(1) 0.002(1) 0.000(1) C1 0.033(2) 0.031(2) 0.037(2) -0.004(2) 0.006(1) 0.002(2) C2 0.043(2) 0.034(2) 0.035(2) -0.009(2) 0.004(2) 0.007(2) C3 0.047(2) 0.027(2) 0.032(2) -0.006(2) -0.001(1) 0.009(2) C4 0.041(2) 0.025(2) 0.032(2) 0.002(2) 0.002(2) 0.003(1) C5 0.033(2) 0.025(2) 0.025(1) -0.004(1) -0.003(1) -0.000(1) C6 0.032(2) 0.020(1) 0.026(1) 0.001(1) -0.002(1) 0.001(1) C7 0.034(2) 0.023(2) 0.032(2) 0.004(1) -0.000(1) 0.003(1) C8 0.027(2) 0.026(2) 0.027(1) 0.002(1) -0.003(1) 0.000(1) C9 0.029(2) 0.025(2) 0.026(1) -0.001(1) -0.002(1) -0.001(1) C10 0.033(2) 0.028(2) 0.036(2) 0.001(1) 0.000(1) -0.004(2) C11 0.031(2) 0.038(2) 0.039(2) 0.006(2) 0.001(2) -0.007(2) C12 0.030(2) 0.042(2) 0.037(2) -0.003(2) 0.007(1) 0.000(2) C13 0.035(2) 0.034(2) 0.033(2) -0.003(2) 0.005(1) 0.005(2) C14 0.027(2) 0.025(2) 0.034(2) 0.002(1) 0.004(1) 0.004(1) C15 0.035(2) 0.030(2) 0.034(2) -0.003(1) 0.006(1) 0.002(2) C16 0.035(2) 0.036(2) 0.041(2) -0.010(2) -0.001(2) 0.000(2) C17 0.046(2) 0.027(2) 0.031(2) -0.005(2) -0.003(2) -0.001(1) C18 0.038(2) 0.030(2) 0.032(2) -0.001(2) 0.004(2) 0.004(1) C19 0.032(2) 0.024(2) 0.030(2) 0.002(1) 0.003(1) 0.004(1) B1 0.030(2) 0.035(2) 0.033(2) 0.002(2) 0.003(2) 0.002(2) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure Ver. 2.00' _computing_molecular_graphics ? #============================================================================== # EndofCIF