# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_global _journal_coden_Cambridge 182 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Nather, Christian' 'Boeckmann, Jan' _publ_contact_author_name 'Dr Christian Nather' _publ_contact_author_email cnaether@ac.uni-kiel.de _publ_section_title ; Rational route to SCM materials based on 1-D cobalt selenocyanato coordination polymer ; data_ta191 _database_code_depnum_ccdc_archive 'CCDC 822755' #TrackingRef '- TA191.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C22 H20 Co N6 Se2' _chemical_formula_sum 'C22 H20 Co N6 Se2' _chemical_formula_weight 585.29 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 12.5221(5) _cell_length_b 13.2875(7) _cell_length_c 15.2441(6) _cell_angle_alpha 90.00 _cell_angle_beta 108.418(3) _cell_angle_gamma 90.00 _cell_volume 2406.50(19) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 18323 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 26.79 _exptl_crystal_description block _exptl_crystal_colour pink _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.615 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1156 _exptl_absorpt_coefficient_mu 3.759 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.588 _exptl_absorpt_correction_T_max 0.702 _exptl_absorpt_process_details 'X-Shape and X-Red32 (Stoe, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS-2' _diffrn_measurement_method 'Omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 0 _diffrn_standards_decay_% NONE _diffrn_reflns_number 18323 _diffrn_reflns_av_R_equivalents 0.0946 _diffrn_reflns_av_sigmaI/netI 0.0410 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.30 _diffrn_reflns_theta_max 26.79 _reflns_number_total 2568 _reflns_number_gt 2123 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'X-Area (Stoe, 2008)' _computing_cell_refinement 'X-Area (Stoe, 2008)' _computing_data_reduction 'X-Area (Stoe, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in SHELXTL (Sheldrick, 2008)' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+5.7260P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2568 _refine_ls_number_parameters 142 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0753 _refine_ls_R_factor_gt 0.0592 _refine_ls_wR_factor_ref 0.1183 _refine_ls_wR_factor_gt 0.1130 _refine_ls_goodness_of_fit_ref 1.237 _refine_ls_restrained_S_all 1.237 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 Co1 Co 0.7500 0.7500 0.5000 0.0421(2) Uani 1 2 d S . . N11 N 0.6358(3) 0.6246(3) 0.4378(3) 0.0492(9) Uani 1 1 d . . . C11 C 0.6687(4) 0.5291(4) 0.4484(4) 0.0630(13) Uani 1 1 d . . . H11 H 0.7441 0.5159 0.4794 0.076 Uiso 1 1 calc R . . C12 C 0.5985(6) 0.4490(4) 0.4164(5) 0.0782(17) Uani 1 1 d . . . H12 H 0.6258 0.3835 0.4266 0.094 Uiso 1 1 calc R . . C13 C 0.4877(6) 0.4667(5) 0.3692(5) 0.0820(19) Uani 1 1 d . . . H13 H 0.4377 0.4140 0.3468 0.098 Uiso 1 1 calc R . . C14 C 0.4526(5) 0.5648(5) 0.3561(5) 0.0845(19) Uani 1 1 d . . . H14 H 0.3779 0.5796 0.3240 0.101 Uiso 1 1 calc R . . C15 C 0.5281(4) 0.6412(4) 0.3905(4) 0.0655(14) Uani 1 1 d . . . H15 H 0.5030 0.7073 0.3803 0.079 Uiso 1 1 calc R . . N21 N 0.7880(3) 0.6872(3) 0.6409(3) 0.0477(9) Uani 1 1 d . . . C21 C 0.7562(4) 0.7332(4) 0.7065(4) 0.0591(12) Uani 1 1 d . . . H21 H 0.7196 0.7949 0.6929 0.071 Uiso 1 1 calc R . . C22 C 0.7753(5) 0.6932(5) 0.7935(4) 0.0716(16) Uani 1 1 d . . . H22 H 0.7514 0.7277 0.8370 0.086 Uiso 1 1 calc R . . C23 C 0.8292(5) 0.6029(5) 0.8158(4) 0.0728(16) Uani 1 1 d . . . H23 H 0.8428 0.5750 0.8743 0.087 Uiso 1 1 calc R . . C24 C 0.8628(5) 0.5547(4) 0.7493(4) 0.0667(14) Uani 1 1 d . . . H24 H 0.8990 0.4927 0.7615 0.080 Uiso 1 1 calc R . . C25 C 0.8420(4) 0.5994(4) 0.6649(4) 0.0571(12) Uani 1 1 d . . . H25 H 0.8670 0.5667 0.6211 0.069 Uiso 1 1 calc R . . Se1 Se 0.41819(5) 0.85051(4) 0.58213(5) 0.0702(2) Uani 1 1 d . . . C1 C 0.5368(4) 0.8380(3) 0.5427(3) 0.0446(10) Uani 1 1 d . . . N1 N 0.6142(3) 0.8278(3) 0.5184(3) 0.0542(10) Uani 1 1 d . . . 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 Co1 0.0373(4) 0.0419(4) 0.0480(5) -0.0022(4) 0.0147(3) 0.0023(3) N11 0.045(2) 0.048(2) 0.054(2) -0.0013(18) 0.0155(18) 0.0010(16) C11 0.062(3) 0.054(3) 0.073(4) -0.009(3) 0.020(3) 0.000(2) C12 0.098(5) 0.048(3) 0.095(5) -0.015(3) 0.041(4) -0.014(3) C13 0.082(4) 0.073(4) 0.093(5) -0.025(4) 0.030(4) -0.038(3) C14 0.053(3) 0.089(5) 0.100(5) -0.012(4) 0.008(3) -0.016(3) C15 0.055(3) 0.058(3) 0.077(4) -0.003(3) 0.011(3) -0.005(2) N21 0.044(2) 0.048(2) 0.050(2) -0.0028(18) 0.0140(17) -0.0010(16) C21 0.059(3) 0.064(3) 0.054(3) -0.010(3) 0.016(2) 0.001(2) C22 0.074(4) 0.094(4) 0.050(3) -0.012(3) 0.025(3) -0.001(3) C23 0.065(3) 0.099(5) 0.051(3) 0.017(3) 0.014(3) -0.005(3) C24 0.065(3) 0.066(3) 0.066(4) 0.014(3) 0.018(3) 0.011(3) C25 0.060(3) 0.055(3) 0.058(3) 0.000(2) 0.021(3) 0.007(2) Se1 0.0696(4) 0.0657(4) 0.0932(5) 0.0023(3) 0.0512(3) 0.0085(3) C1 0.050(2) 0.036(2) 0.045(3) -0.0018(19) 0.011(2) 0.0024(18) N1 0.045(2) 0.059(2) 0.062(3) -0.003(2) 0.0214(19) 0.0061(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 N1 2.083(4) 7_666 ? Co1 N1 2.083(4) . ? Co1 N11 2.205(4) 7_666 ? Co1 N11 2.205(4) . ? Co1 N21 2.212(4) 7_666 ? Co1 N21 2.212(4) . ? N11 C11 1.328(6) . ? N11 C15 1.331(6) . ? C11 C12 1.368(8) . ? C11 H11 0.9300 . ? C12 C13 1.367(9) . ? C12 H12 0.9300 . ? C13 C14 1.369(9) . ? C13 H13 0.9300 . ? C14 C15 1.373(8) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? N21 C21 1.335(6) . ? N21 C25 1.339(6) . ? C21 C22 1.377(7) . ? C21 H21 0.9300 . ? C22 C23 1.366(9) . ? C22 H22 0.9300 . ? C23 C24 1.373(8) . ? C23 H23 0.9300 . ? C24 C25 1.366(7) . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? Se1 C1 1.777(4) . ? C1 N1 1.150(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Co1 N1 180.0(2) 7_666 . ? N1 Co1 N11 89.25(15) 7_666 7_666 ? N1 Co1 N11 90.75(15) . 7_666 ? N1 Co1 N11 90.75(15) 7_666 . ? N1 Co1 N11 89.25(15) . . ? N11 Co1 N11 180.0 7_666 . ? N1 Co1 N21 89.50(15) 7_666 7_666 ? N1 Co1 N21 90.50(15) . 7_666 ? N11 Co1 N21 92.51(14) 7_666 7_666 ? N11 Co1 N21 87.49(14) . 7_666 ? N1 Co1 N21 90.50(15) 7_666 . ? N1 Co1 N21 89.50(15) . . ? N11 Co1 N21 87.49(14) 7_666 . ? N11 Co1 N21 92.51(14) . . ? N21 Co1 N21 180.00(9) 7_666 . ? C11 N11 C15 116.4(4) . . ? C11 N11 Co1 122.4(3) . . ? C15 N11 Co1 121.1(3) . . ? N11 C11 C12 124.1(5) . . ? N11 C11 H11 117.9 . . ? C12 C11 H11 117.9 . . ? C13 C12 C11 119.0(6) . . ? C13 C12 H12 120.5 . . ? C11 C12 H12 120.5 . . ? C12 C13 C14 117.8(5) . . ? C12 C13 H13 121.1 . . ? C14 C13 H13 121.1 . . ? C13 C14 C15 119.8(6) . . ? C13 C14 H14 120.1 . . ? C15 C14 H14 120.1 . . ? N11 C15 C14 122.8(6) . . ? N11 C15 H15 118.6 . . ? C14 C15 H15 118.6 . . ? C21 N21 C25 116.0(4) . . ? C21 N21 Co1 122.1(3) . . ? C25 N21 Co1 121.9(3) . . ? N21 C21 C22 122.8(5) . . ? N21 C21 H21 118.6 . . ? C22 C21 H21 118.6 . . ? C23 C22 C21 120.0(5) . . ? C23 C22 H22 120.0 . . ? C21 C22 H22 120.0 . . ? C22 C23 C24 117.9(5) . . ? C22 C23 H23 121.0 . . ? C24 C23 H23 121.0 . . ? C25 C24 C23 118.8(5) . . ? C25 C24 H24 120.6 . . ? C23 C24 H24 120.6 . . ? N21 C25 C24 124.4(5) . . ? N21 C25 H25 117.8 . . ? C24 C25 H25 117.8 . . ? N1 C1 Se1 178.3(4) . . ? C1 N1 Co1 155.4(4) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 26.79 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.715 _refine_diff_density_min -0.573 _refine_diff_density_rms 0.068 # Attachment '- ta195_g.cif' data_tal95_g _database_code_depnum_ccdc_archive 'CCDC 822757' _chemical_name_systematic ; catena-poly-[bis(u2-selenocyanato-k2N:S)-bis(pyridine-kN)cobalt(II)] ; _chemical_name_common ? _chemical_formula_moiety 'C12 H10 Co N4 Se2' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'C12 H10 Co N4 Se2' _chemical_formula_weight 427.0914 _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source co 12.28410 4.27910 7.34090 0.27840 4.00340 13.53590 2.34880 71.16920 1.01180 -2.46400 3.60800 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 se 17.00060 2.40980 5.81960 0.27260 3.97310 15.23720 4.35430 43.81630 2.84090 -0.87900 1.13900 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560 0.01700 0.00900 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900 0.02900 0.01800 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' x,y,z -x,-y,-z _cell_length_a 8.0268(5) _cell_length_b 8.9535(6) _cell_length_c 16.5775(15) _cell_angle_alpha 95.856(3) _cell_angle_beta 97.077(4) _cell_angle_gamma 112.650(4) _cell_volume 1076.51(14) _cell_formula_units_Z 3 _cell_measurement_temperature 293 _cell_special_details ; ? ; # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode reflection _pd_spec_shape flat_sheet _pd_char_particle_morphology ? _pd_char_colour brown # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type NONE _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_crystal_density_diffrn 1.930 #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature 293 _diffrn_source ? _diffrn_radiation_type 'Cu K\a' _diffrn_source_target Cu _diffrn_radiation_monochromator ? _diffrn_radiation_wavelength 1.540560 _diffrn_measurement_device_type 'XPERT Panalytical' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 2685 _pd_meas_2theta_range_min 10.00300 _pd_meas_2theta_range_max 44.89500 _pd_meas_2theta_range_inc 0.013000 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 1.7902 _pd_proc_ls_prof_wR_factor 2.3155 _pd_proc_ls_prof_wR_expected 1.0895 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 17.3837 _pd_proc_ls_prof_cwR_factor 14.5594 _pd_proc_ls_prof_cwR_expected 6.8504 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 4.5171 _pd_proc_ls_prof_echi2 4.5171 # Items related to LS refinement _refine_ls_R_I_factor 6.7157 _refine_ls_number_reflns 458 _refine_ls_number_parameters 42 _refine_ls_number_restraints 27 _refine_ls_hydrogen_treatment undef # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 10.0444 _pd_proc_2theta_range_max 44.9364 _pd_proc_2theta_range_inc 0.013000 _pd_proc_wavelength 1.540560 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Co1 0.798(2) 0.808(2) 0.8411(11) 0.036(6) 1.00000 Uiso Co Co2 0.50000 0.50000 0.50000 0.036(6) 1.00000 Uiso Co SE1 1.187(2) 0.890(3) 0.8968(8) 0.039(4) 1.00000 Uiso Se C1 1.201(2) 0.985(3) 0.9949(8) 0.078(7) 1.00000 Uiso C N1 1.201(2) 1.045(3) 1.0565(8) 0.078(7) 1.00000 Uiso N SE2 0.8290(20) 0.551(3) 0.5559(6) 0.039(4) 1.00000 Uiso Se C2 0.8191(20) 0.624(3) 0.6538(6) 0.078(7) 1.00000 Uiso C N2 0.8132(20) 0.669(3) 0.7163(6) 0.078(7) 1.00000 Uiso N SE3 0.454(2) 0.780(3) 0.7656(8) 0.039(4) 1.00000 Uiso Se C3 0.453(2) 0.672(3) 0.6735(8) 0.078(7) 1.00000 Uiso C N3 0.449(2) 0.603(3) 0.6150(8) 0.078(7) 1.00000 Uiso N N11 0.701(4) 0.581(3) 0.898(2) 0.078(7) 1.00000 Uiso N C11 0.563(4) 0.447(3) 0.858(2) 0.078(7) 1.00000 Uiso C C12 0.497(4) 0.306(3) 0.888(2) 0.078(7) 1.00000 Uiso C C13 0.578(4) 0.311(3) 0.965(2) 0.078(7) 1.00000 Uiso C C14 0.717(4) 0.442(3) 1.004(2) 0.078(7) 1.00000 Uiso C C15 0.773(4) 0.575(3) 0.967(2) 0.078(7) 1.00000 Uiso C N21 0.879(5) 1.046(4) 0.790(3) 0.078(7) 1.00000 Uiso N C21 0.845(5) 1.173(4) 0.814(3) 0.078(7) 1.00000 Uiso C C22 0.897(5) 1.314(4) 0.787(3) 0.078(7) 1.00000 Uiso C C23 1.006(5) 1.325(4) 0.729(3) 0.078(7) 1.00000 Uiso C C24 1.037(5) 1.200(4) 0.701(3) 0.078(7) 1.00000 Uiso C C25 0.978(5) 1.065(4) 0.733(3) 0.078(7) 1.00000 Uiso C N31 0.599(4) 0.752(4) 0.473(3) 0.078(7) 1.00000 Uiso N C31 0.730(4) 0.882(4) 0.518(3) 0.078(7) 1.00000 Uiso C C32 0.774(4) 1.035(4) 0.499(3) 0.078(7) 1.00000 Uiso C C33 0.702(4) 1.044(4) 0.425(3) 0.078(7) 1.00000 Uiso C C34 0.565(4) 0.914(4) 0.380(3) 0.078(7) 1.00000 Uiso C C35 0.525(4) 0.767(4) 0.403(3) 0.078(7) 1.00000 Uiso C # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 N1 2.045(3) 2_777 ? Co1 N11 2.230(3) . ? Co1 N21 2.266(3) . ? Co1 N2 2.346(3) . ? Co1 Se3 2.7921(5) . ? Co2 N3 2.193(3) . ? Co2 N3 2.193(3) 2_666 ? Co2 N31 2.205(2) . ? Co2 N31 2.205(2) 2_666 ? Co2 Se2 2.5350(4) 2_666 ? Co2 Se2 2.5350(4) . ? Se1 C1 1.716(5) . ? C1 N1 1.105(4) . ? N1 Co1 2.045(3) 2_777 ? Se2 C2 1.710(5) . ? C2 N2 1.085(4) . ? Se3 C3 1.710(5) . ? C3 N3 1.086(5) . ? N11 C15 1.234(3) . ? N11 C11 1.318(3) . ? C11 C12 1.349(3) . ? C12 C13 1.346(2) . ? C13 C14 1.306(3) . ? C14 C15 1.336(3) . ? N21 C25 1.282(3) . ? N21 C21 1.296(3) . ? C21 C22 1.310(3) . ? C22 C23 1.367(3) . ? C23 C24 1.290(3) . ? C24 C25 1.316(3) . ? N31 C35 1.277(3) . ? N31 C31 1.301(3) . ? C31 C32 1.358(3) . ? C32 C33 1.309(3) . ? C33 C34 1.324(3) . ? C34 C35 1.341(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Co1 N11 93.75(10) 2_777 . ? N1 Co1 N21 82.02(10) 2_777 . ? N11 Co1 N21 174.63(11) . . ? N1 Co1 N2 172.89(6) 2_777 . ? N11 Co1 N2 93.33(10) . . ? N21 Co1 N2 90.94(11) . . ? N1 Co1 Se3 92.93(5) 2_777 . ? N11 Co1 Se3 97.30(11) . . ? N21 Co1 Se3 79.67(6) . . ? N2 Co1 Se3 86.78(4) . . ? N3 Co2 N3 180.0 . 2_666 ? N3 Co2 N31 85.37(9) . . ? N3 Co2 N31 94.63(9) 2_666 . ? N3 Co2 N31 94.63(9) . 2_666 ? N3 Co2 N31 85.37(9) 2_666 2_666 ? N31 Co2 N31 180.0 . 2_666 ? N3 Co2 Se2 84.71(5) . 2_666 ? N3 Co2 Se2 95.29(5) 2_666 2_666 ? N31 Co2 Se2 91.40(9) . 2_666 ? N31 Co2 Se2 88.60(9) 2_666 2_666 ? N3 Co2 Se2 95.29(5) . . ? N3 Co2 Se2 84.71(5) 2_666 . ? N31 Co2 Se2 88.60(9) . . ? N31 Co2 Se2 91.40(9) 2_666 . ? Se2 Co2 Se2 180.000(4) 2_666 . ? N1 C1 Se1 176.2(2) . . ? C1 N1 Co1 168.9(2) . 2_777 ? C2 Se2 Co2 93.82(8) . . ? N2 C2 Se2 178.8(2) . . ? C2 N2 Co1 169.3(2) . . ? C3 Se3 Co1 95.64(8) . . ? N3 C3 Se3 178.8(3) . . ? C3 N3 Co2 168.4(2) . . ? C15 N11 C11 117.6(4) . . ? C15 N11 Co1 121.8(4) . . ? C11 N11 Co1 120.6(4) . . ? N11 C11 C12 124.0(3) . . ? C13 C12 C11 114.6(3) . . ? C14 C13 C12 121.2(3) . . ? C13 C14 C15 118.6(3) . . ? N11 C15 C14 123.8(3) . . ? C25 N21 C21 114.4(3) . . ? C25 N21 Co1 117.8(4) . . ? C21 N21 Co1 127.7(3) . . ? N21 C21 C22 128.4(3) . . ? C21 C22 C23 113.2(3) . . ? C24 C23 C22 120.5(3) . . ? C23 C24 C25 120.0(3) . . ? N21 C25 C24 123.2(4) . . ? C35 N31 C31 118.7(3) . . ? C35 N31 Co2 114.3(3) . . ? C31 N31 Co2 126.8(3) . . ? N31 C31 C32 122.3(3) . . ? C33 C32 C31 116.5(3) . . ? C32 C33 C34 120.7(3) . . ? C33 C34 C35 118.7(3) . . ? N31 C35 C34 121.4(3) . . ? #============================================================================= #============================================================================= # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================= # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./