#------------------------------------------------------------------------------ #$Date: 2021-10-14 02:13:13 +0300 (Thu, 14 Oct 2021) $ #$Revision: 269926 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708553.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_7708553 loop_ _publ_author_name 'Jim\'enez, Juan-Ram\'on' 'Xu, Buqin' 'El Said, Hasnaa' 'Li, Yanling' 'von Bardeleben, Jurgen' 'Chamoreau, Lise-Marie' 'Lescouezec, Rodrigue' 'Shova, Sergiu' 'Visinescu, Diana' 'Alexandru, Maria-Gabriela' 'Cano, Joan' 'Julve, Miguel' _publ_section_title ; Field-induced Single Ion Magnet behaviour in discrete and one-dimensional complexes containing the bis(1-methylimidazol-2-yl)ketone]-containing cobalt(II) building units ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT02441H _journal_year 2021 _chemical_formula_moiety 'C20 H20 Co N10 O2 Se2' _chemical_formula_sum 'C20 H20 Co N10 O2 Se2' _chemical_formula_weight 649.31 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2021-06-15 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-09-02 deposited with the CCDC. 2021-10-05 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 99.092(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.7139(3) _cell_length_b 14.5798(5) _cell_length_c 22.4322(7) _cell_measurement_reflns_used 4033 _cell_measurement_temperature 200 _cell_measurement_theta_max 68 _cell_measurement_theta_min 4 _cell_volume 2491.19(15) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'DIAMONd (Brandeburg)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 200 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker KappaAPEXII' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0266 _diffrn_reflns_av_unetI/netI 0.0273 _diffrn_reflns_Laue_measured_fraction_full 0.988 _diffrn_reflns_Laue_measured_fraction_max 0.985 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 7437 _diffrn_reflns_point_group_measured_fraction_full 0.988 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.116 _diffrn_reflns_theta_min 3.991 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _exptl_absorpt_coefficient_mu 9.080 _exptl_absorpt_correction_T_max 0.7 _exptl_absorpt_correction_T_min 0.48 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details Sadabs _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.731 _exptl_crystal_description plate _exptl_crystal_F_000 1284 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.366 _refine_diff_density_min -0.378 _refine_diff_density_rms 0.056 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 161 _refine_ls_number_reflns 2245 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.047 _refine_ls_R_factor_all 0.0292 _refine_ls_R_factor_gt 0.0266 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+2.4177P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0671 _refine_ls_wR_factor_ref 0.0684 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2090 _reflns_number_total 2245 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02441h2.cif _cod_data_source_block jr_cobik_secn_0m _cod_database_code 7708553 _shelx_shelxl_version_number 2017/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C6(H6), C7(H7) 2.b Idealised Me refined as rotating group: C8(H8A,H8B,H8C), C9(H9A,H9B,H9C) ; _shelx_res_file ; TITL jr_cobik_secn_0m_a.res in C2/c jr_cobik_secn_0m.res created by SHELXL-2017/1 at 15:14:24 on 15-Jun-2021 REM Old TITL jr_cobik_secn_0m in C2/c REM SHELXT solution in C2/c REM R1 0.100, Rweak 0.010, Alpha 0.038, Orientation as input REM Formula found by SHELXT: C20 N10 O2 Co Se2 CELL 1.54178 7.7139 14.5798 22.4322 90 99.092 90 ZERR 4 0.0003 0.0005 0.0007 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Co N O Se UNIT 80 80 4 40 8 8 L.S. 8 PLAN 20 TEMP 23 BOND $H list 4 fmap 2 acta REM REM REM WGHT 0.035600 2.417700 FVAR 0.22783 SE1 6 0.297628 0.945714 0.896714 11.00000 0.04198 0.03824 = 0.03805 -0.01220 0.01116 -0.00307 CO1 3 0.500000 0.729520 0.750000 10.50000 0.03119 0.02299 = 0.02490 0.00000 0.00852 0.00000 O1 5 0.425576 0.628201 0.545738 11.00000 0.05889 0.04913 = 0.02362 0.00232 0.00854 0.01158 N1 4 0.609841 0.624339 0.702524 11.00000 0.03278 0.03007 = 0.02556 0.00058 0.00569 0.00768 N2 4 0.290939 0.727794 0.676265 11.00000 0.03333 0.03045 = 0.03242 0.00122 0.00553 0.00835 N3 4 0.374516 0.829174 0.797106 11.00000 0.04569 0.03315 = 0.04111 -0.00886 0.01372 0.00061 N4 4 0.682549 0.535554 0.630482 11.00000 0.02991 0.04064 = 0.03400 -0.00934 0.00764 0.00762 N5 4 0.128189 0.706289 0.587250 11.00000 0.03984 0.03072 = 0.03865 0.00222 -0.00454 0.01053 C1 1 0.744107 0.568339 0.726272 11.00000 0.03832 0.04755 = 0.03263 -0.00237 -0.00151 0.01590 AFIX 43 H1 2 0.797590 0.568131 0.766447 11.00000 -1.20000 AFIX 0 C2 1 0.788117 0.513022 0.682683 11.00000 0.03630 0.05010 = 0.04298 -0.00672 -0.00007 0.01985 AFIX 43 H2 2 0.874545 0.467968 0.687555 11.00000 -1.20000 AFIX 0 C3 1 0.572931 0.603074 0.643977 11.00000 0.02814 0.02961 = 0.02728 -0.00065 0.01041 0.00182 C4 1 0.430272 0.640725 0.599843 11.00000 0.03731 0.02571 = 0.02649 0.00201 0.00734 0.00188 C5 1 0.286982 0.690982 0.621923 11.00000 0.03474 0.02536 = 0.02691 0.00527 0.00199 0.00422 C6 1 0.030813 0.753659 0.621416 11.00000 0.04136 0.04824 = 0.06152 -0.00408 -0.00155 0.01797 AFIX 43 H6 2 -0.084432 0.773075 0.609840 11.00000 -1.20000 AFIX 0 C7 1 0.131426 0.767822 0.675683 11.00000 0.04139 0.05012 = 0.04975 -0.00724 0.00676 0.01698 AFIX 43 H7 2 0.096907 0.799950 0.707651 11.00000 -1.20000 AFIX 0 C8 1 0.682431 0.487373 0.572912 11.00000 0.04207 0.06192 = 0.04349 -0.01984 0.00811 0.01541 AFIX 137 H8A 2 0.773330 0.441763 0.577717 11.00000 -1.50000 H8B 2 0.703193 0.530572 0.542521 11.00000 -1.50000 H8C 2 0.570691 0.458318 0.560900 11.00000 -1.50000 AFIX 0 C9 1 0.060018 0.671391 0.526445 11.00000 0.05093 0.04406 = 0.03980 0.00412 -0.01399 0.00618 AFIX 137 H9A 2 0.124222 0.698661 0.497653 11.00000 -1.50000 H9B 2 -0.062057 0.686811 0.516231 11.00000 -1.50000 H9C 2 0.073454 0.605955 0.525817 11.00000 -1.50000 AFIX 0 C10 1 0.342467 0.874364 0.835880 11.00000 0.02782 0.02627 = 0.03377 0.00206 0.00596 -0.00309 HKLF 4 REM jr_cobik_secn_0m_a.res in C2/c REM R1 = 0.0266 for 2090 Fo > 4sig(Fo) and 0.0292 for all 2245 data REM 161 parameters refined using 0 restraints END WGHT 0.0356 2.4177 REM Highest difference peak 0.366, deepest hole -0.378, 1-sigma level 0.056 Q1 1 0.2329 0.9459 0.8634 11.00000 0.05 0.37 Q2 1 0.3350 0.8948 0.9073 11.00000 0.05 0.32 Q3 1 0.2904 0.6950 0.6549 11.00000 0.05 0.23 Q4 1 0.6047 0.6213 0.6738 11.00000 0.05 0.21 Q5 1 0.3547 0.6662 0.6100 11.00000 0.05 0.20 Q6 1 0.2142 0.7003 0.6016 11.00000 0.05 0.20 Q7 1 0.8543 0.4415 0.6680 11.00000 0.05 0.19 Q8 1 0.4299 1.0370 0.9042 11.00000 0.05 0.19 Q9 1 0.4555 0.7183 0.7103 11.00000 0.05 0.19 Q10 1 0.6898 0.5222 0.6029 11.00000 0.05 0.19 Q11 1 0.5890 0.4806 0.5501 11.00000 0.05 0.18 Q12 1 0.2461 0.7423 0.6817 11.00000 0.05 0.17 Q13 1 0.7244 0.5246 0.6499 11.00000 0.05 0.17 Q14 1 0.0567 0.7676 0.6532 11.00000 0.05 0.17 Q15 1 0.3460 1.0050 0.8755 11.00000 0.05 0.16 Q16 1 0.3327 0.5736 0.6438 11.00000 0.05 0.16 Q17 1 0.0135 0.5510 0.5596 11.00000 0.05 0.16 Q18 1 0.0971 0.6977 0.5641 11.00000 0.05 0.16 Q19 1 0.3245 0.9411 0.9478 11.00000 0.05 0.16 Q20 1 0.4100 0.6252 0.5815 11.00000 0.05 0.16 ; _shelx_res_checksum 13144 _shelx_hkl_file ; -2 0 0 1423.46 45.90 2 0 0 1526.85 46.10 4 0 0 145.79 5.70 6 0 0 66.09 4.60 -6 0 0 62.99 4.20 -8 0 0 58.69 4.40 -1 -1 0 53.59 2.30 1 1 0 50.69 2.40 3 -1 0 850.81 26.20 -3 -1 0 814.22 26.00 -3 1 0 779.52 25.80 3 1 0 863.01 26.50 5 -1 0 688.43 22.90 5 1 0 686.33 23.00 -7 -1 0 76.89 5.10 7 1 0 67.19 5.50 -7 1 0 75.99 4.80 -9 -1 0 13.90 2.30 -9 1 0 13.00 2.10 0 -2 0 4.30 0.80 -2 2 0 4512.55 144.49 2 2 0 4793.62 145.19 4 -2 0 46.10 2.60 -4 -2 0 46.00 2.10 4 2 0 48.50 3.00 -6 -2 0 15.30 2.30 6 -2 0 6.90 2.00 6 2 0 7.50 2.30 -6 2 0 4.70 1.90 6 2 0 8.80 1.60 -8 -2 0 229.98 8.90 -8 2 0 220.78 8.50 8 2 0 212.48 8.20 1 -3 0 162.08 5.90 1 -3 0 169.28 5.50 -1 3 0 170.38 5.40 3 -3 0 1.60 0.70 3 3 0 1.60 0.90 5 -3 0 245.38 9.20 5 3 0 251.07 9.70 -7 -3 0 177.88 7.70 -7 3 0 164.88 7.20 7 3 0 173.28 7.10 -9 -3 0 32.30 2.60 0 -4 0 653.03 21.00 0 4 0 660.83 20.80 2 -4 0 380.76 12.30 2 4 0 382.16 12.80 4 -4 0 640.04 20.70 -4 -4 0 638.04 20.60 4 4 0 631.64 21.40 -6 -4 0 267.17 9.90 6 -4 0 256.07 10.00 -6 4 0 258.67 9.60 6 4 0 255.17 10.80 6 4 0 263.37 9.60 -8 -4 0 9.20 2.60 8 4 0 3.10 2.00 1 -5 0 59.99 2.80 3 -5 0 29.40 2.00 3 5 0 26.80 2.40 5 -5 0 582.14 19.60 -5 -5 0 591.94 19.10 -5 -5 0 590.94 19.50 5 5 0 567.74 19.30 -7 -5 0 12.90 2.60 7 5 0 12.20 2.40 0 -6 0 494.85 16.30 2 -6 0 4.30 1.10 4 -6 0 277.17 9.80 4 6 0 263.97 10.50 -6 -6 0 43.30 3.20 6 -6 0 35.50 3.70 6 6 0 36.20 3.10 -8 -6 0 1.20 3.50 8 6 0 1.70 2.10 1 -7 0 29.20 2.50 3 -7 0 487.75 16.50 5 -7 0 3.70 1.80 -5 -7 0 3.20 1.70 -5 -7 0 1.30 1.60 5 7 0 1.40 1.70 -7 -7 0 102.29 5.10 7 7 0 107.99 5.30 0 -8 0 81.79 4.00 2 -8 0 1492.95 47.90 4 -8 0 63.99 4.10 -4 8 0 49.99 4.40 4 8 0 58.09 3.80 4 8 0 63.29 3.50 6 8 0 -2.10 1.90 1 -9 0 1039.80 33.80 3 -9 0 120.69 6.10 -3 -9 0 124.69 5.30 3 9 0 125.39 5.60 -3 9 0 126.59 6.50 3 9 0 129.79 5.20 5 -9 0 294.07 11.70 -5 -9 0 271.47 11.00 5 9 0 325.67 11.00 5 9 0 307.07 11.40 7 9 0 66.19 4.40 2 -10 0 156.78 6.80 2 -10 0 145.59 5.90 -2 -10 0 156.88 6.20 -2 10 0 144.69 6.90 2 10 0 152.38 6.30 2 10 0 152.78 5.80 4 -10 0 116.29 6.30 -4 10 0 131.19 7.80 4 10 0 116.99 5.50 4 10 0 114.09 5.90 6 10 0 34.10 2.90 6 10 0 23.90 2.90 -1 -11 0 197.38 7.40 1 -11 0 189.38 8.10 1 -11 0 189.88 7.30 1 11 0 193.48 8.10 1 11 0 194.68 7.50 -1 11 0 186.28 8.30 -1 11 0 189.08 6.90 3 -11 0 300.87 11.60 -3 -11 0 298.97 10.80 3 11 0 289.07 11.10 -3 11 0 301.27 12.30 3 11 0 297.47 10.60 5 11 0 77.39 4.90 -5 11 0 61.89 5.10 5 11 0 72.59 4.10 0 -12 0 315.67 11.50 0 12 0 328.07 11.40 0 12 0 330.47 12.70 -2 -12 0 128.49 6.00 2 -12 0 132.19 5.70 2 12 0 133.09 6.10 -2 12 0 125.09 7.20 4 12 0 7.50 2.60 -4 12 0 6.20 3.10 4 12 0 5.80 1.80 6 12 0 0.60 1.70 6 12 0 2.00 2.20 1 -13 0 61.89 4.20 -1 -13 0 69.69 4.50 1 13 0 69.89 4.30 -1 13 0 72.49 5.70 1 13 0 70.69 5.50 -3 -13 0 12.70 2.10 3 -13 0 9.90 2.00 3 13 0 9.70 2.60 -3 13 0 20.00 3.50 -5 13 0 51.69 4.50 5 13 0 55.59 4.20 0 -14 0 3.00 2.00 0 14 0 4.90 2.80 -2 -14 0 3.20 2.00 2 -14 0 2.20 1.80 2 14 0 5.60 2.20 -2 14 0 3.50 3.10 -4 14 0 4.20 3.10 4 14 0 6.60 2.40 -1 -15 0 47.30 3.80 1 -15 0 44.80 3.50 1 15 0 43.50 3.80 -1 15 0 47.10 4.30 1 15 0 37.60 2.80 -3 -15 0 8.10 2.00 3 -15 0 5.10 1.70 -3 15 0 9.40 3.10 3 15 0 6.80 2.10 0 -16 0 92.79 4.90 0 16 0 100.89 6.40 2 -16 0 69.69 4.00 -2 -16 0 65.19 3.70 -2 16 0 74.49 5.80 1 -17 0 0.80 1.60 -1 -17 0 1.30 1.60 -1 17 0 -4.00 2.30 -8 0 1 0.80 2.20 6 0 -1 0.50 1.80 -6 0 1 -0.50 1.70 4 0 -1 0.90 1.00 -2 0 1 -1.40 0.40 -2 0 1 -1.50 0.30 0 0 -1 -0.80 0.10 2 0 1 0.10 0.60 -2 0 -1 -0.60 0.40 -4 0 -1 0.70 0.50 4 0 1 1.10 1.10 6 0 1 2.10 1.90 -6 0 -1 2.20 1.80 -8 0 -1 -0.70 2.30 8 0 1 -0.70 1.80 -9 -1 1 49.99 3.60 -9 1 1 49.00 3.40 -7 -1 1 15.30 2.70 -7 1 1 17.10 2.70 5 -1 -1 559.84 18.90 5 1 -1 570.14 19.20 3 1 -1 199.18 7.00 -1 -1 1 2033.60 63.59 1 1 -1 2037.90 64.79 3 -1 1 582.64 18.60 -3 -1 -1 559.94 18.30 -3 1 -1 556.84 18.10 3 1 1 603.94 18.80 5 -1 1 126.49 5.70 5 1 1 127.99 6.00 -7 -1 -1 1.50 2.40 7 1 1 1.90 1.70 -7 1 -1 3.00 2.30 -9 -1 -1 9.20 2.10 -9 1 -1 7.10 1.90 -8 -2 1 2.30 2.50 -8 2 1 -0.10 2.00 8 2 -1 -1.70 1.70 -6 -2 1 10.00 2.30 6 -2 -1 14.20 2.30 6 2 -1 18.00 2.70 -6 2 1 8.70 2.00 -4 -2 1 138.39 4.90 4 -2 -1 146.09 5.30 4 2 -1 142.59 5.80 2 2 -1 1503.45 46.80 2 2 -1 1476.35 47.20 0 -2 1 223.58 7.80 0 2 -1 237.08 7.80 2 -2 1 1.10 0.60 -2 2 -1 0.50 0.40 2 2 1 0.50 0.70 4 -2 1 404.46 13.40 -4 -2 -1 395.36 12.90 4 2 1 386.76 13.70 -6 -2 -1 410.26 14.70 6 -2 1 420.66 15.20 6 2 1 429.76 15.60 -6 2 -1 416.06 14.60 6 2 1 415.66 14.30 -8 -2 -1 43.70 3.60 -8 2 -1 42.40 3.40 8 2 1 41.30 3.30 -9 -3 1 5.30 2.00 -7 -3 1 291.27 10.90 7 3 -1 277.27 10.20 -7 3 1 263.77 10.30 5 -3 -1 9.60 1.60 5 3 -1 9.30 1.90 3 3 -1 200.08 7.30 1 3 -1 1046.00 34.20 1 3 -1 1138.89 35.00 1 3 -1 1086.99 34.40 1 -3 1 4935.91 159.38 1 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3.50 -2 -6 -23 49.90 4.40 -2 6 -23 55.59 3.50 -3 -7 23 48.80 3.70 -3 7 23 47.20 3.40 -1 -7 23 46.50 3.40 -1 -7 -23 2.60 5.10 1 -7 23 1.00 1.80 -1 7 -23 0.00 1.80 -2 -8 23 4.70 1.90 0 -8 23 7.20 2.00 0 8 -23 11.80 2.20 -1 -9 23 1.20 1.50 -4 0 24 45.90 4.20 -2 0 24 133.29 6.30 0 0 24 14.80 2.60 2 0 24 173.88 6.90 -2 0 -24 174.68 6.90 -5 -1 24 123.79 5.50 -5 1 24 126.79 5.70 -3 -1 24 107.39 5.90 -3 1 24 113.39 5.70 -1 -1 24 14.90 2.60 -1 1 24 12.30 2.50 1 -1 24 22.70 3.00 1 1 24 22.30 2.60 -4 -2 24 76.49 4.60 -4 2 24 74.79 4.70 -2 -2 24 28.30 3.10 -2 -2 24 35.90 3.20 -2 2 24 26.80 2.90 0 -2 24 332.27 12.00 0 2 24 321.57 11.80 2 -2 24 15.90 2.40 -2 -2 -24 18.10 2.70 -2 2 -24 15.30 2.30 -5 3 24 22.60 2.40 -3 -3 24 55.99 3.80 -3 -3 24 62.89 4.30 -3 3 24 61.09 4.60 -1 -3 24 5.60 2.40 -1 3 24 4.00 2.10 1 -3 24 1.90 2.20 -1 3 -24 -0.60 1.90 1 3 24 0.20 2.30 -4 -4 24 66.39 4.00 -4 4 24 74.89 4.30 -2 -4 24 108.59 5.30 -2 -4 24 104.19 5.40 -2 4 24 103.59 5.30 0 -4 24 4.00 2.40 0 4 24 2.70 1.70 2 -4 24 17.70 2.40 -2 4 -24 19.40 2.30 -3 -5 24 15.20 2.30 -3 5 24 13.60 2.30 -1 -5 24 35.80 3.00 -1 -5 24 32.90 3.40 -1 5 24 30.00 2.60 1 -5 24 -1.40 2.00 -1 5 -24 3.30 2.00 -4 -6 24 2.00 2.20 -2 -6 24 139.99 6.10 -2 6 24 142.69 5.90 0 -6 24 9.20 2.10 0 6 -24 6.80 2.00 -3 -7 24 0.40 1.60 -1 -7 24 10.70 2.00 -4 0 25 -2.10 1.90 -2 0 25 1.90 2.10 0 0 25 -0.20 2.10 -3 -1 25 3.60 2.20 -3 1 25 6.20 2.30 -1 -1 25 63.69 4.50 -1 1 25 66.59 4.50 1 -1 25 14.80 2.30 1 1 25 15.80 2.20 -4 -2 25 39.80 3.40 -4 2 25 47.20 3.60 -2 -2 25 12.50 2.40 -2 2 25 9.00 2.30 0 -2 25 20.80 2.70 0 2 25 13.40 2.30 -3 -3 25 72.99 4.50 -3 3 25 79.69 4.50 -1 -3 25 42.00 3.30 -1 -3 25 37.20 2.80 -1 3 25 46.60 3.70 1 -3 25 117.19 5.30 -1 3 -25 109.09 5.00 -4 4 25 53.69 3.30 -2 -4 25 112.09 5.30 -2 -4 25 115.09 5.50 -2 4 25 117.09 5.40 0 -4 25 6.50 2.10 -3 -5 25 12.30 1.90 -3 5 25 13.40 1.90 -1 -5 25 96.59 4.60 -1 -5 25 95.39 4.70 -2 -6 25 68.89 3.70 0 -6 25 79.29 4.30 -2 0 26 21.20 2.50 0 0 26 89.09 4.50 -3 -1 26 69.39 4.10 -3 1 26 71.89 4.10 -1 -1 26 39.90 3.50 -1 1 26 41.70 3.10 -2 -2 26 1.50 1.90 -2 2 26 4.00 1.80 0 -2 26 11.50 2.20 0 2 26 9.40 1.80 -3 3 26 2.40 1.70 -1 -3 26 63.19 3.90 -1 3 26 68.09 3.70 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 38615 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_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' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Se1 Se 0.29763(4) 0.94571(2) 0.89671(2) 0.03890(11) Uani 1 1 d . . . . . Co1 Co 0.500000 0.72952(3) 0.750000 0.02592(14) Uani 1 2 d S T P . . O1 O 0.4256(3) 0.62820(13) 0.54574(7) 0.0437(4) Uani 1 1 d . . . . . N1 N 0.6098(3) 0.62434(13) 0.70252(8) 0.0294(4) Uani 1 1 d . . . . . N2 N 0.2909(3) 0.72779(13) 0.67627(9) 0.0320(4) Uani 1 1 d . . . . . N3 N 0.3745(3) 0.82917(15) 0.79711(10) 0.0392(5) Uani 1 1 d . . . . . N4 N 0.6825(3) 0.53555(14) 0.63048(9) 0.0346(5) Uani 1 1 d . . . . . N5 N 0.1282(3) 0.70629(14) 0.58725(9) 0.0376(5) Uani 1 1 d . . . . . C1 C 0.7441(3) 0.56834(19) 0.72627(12) 0.0403(6) Uani 1 1 d . . . . . H1 H 0.797590 0.568131 0.766447 0.048 Uiso 1 1 calc R . . . . C2 C 0.7881(3) 0.5130(2) 0.68268(12) 0.0438(7) Uani 1 1 d . . . . . H2 H 0.874545 0.467968 0.687555 0.053 Uiso 1 1 calc R . . . . C3 C 0.5729(3) 0.60307(15) 0.64398(10) 0.0277(5) Uani 1 1 d . . . . . C4 C 0.4303(3) 0.64072(15) 0.59984(10) 0.0296(5) Uani 1 1 d . . . . . C5 C 0.2870(3) 0.69098(15) 0.62192(10) 0.0293(5) Uani 1 1 d . . . . . C6 C 0.0308(4) 0.7537(2) 0.62142(15) 0.0514(7) Uani 1 1 d . . . . . H6 H -0.084432 0.773075 0.609840 0.062 Uiso 1 1 calc R . . . . C7 C 0.1314(4) 0.7678(2) 0.67568(14) 0.0471(7) Uani 1 1 d . . . . . H7 H 0.096907 0.799950 0.707651 0.057 Uiso 1 1 calc R . . . . C8 C 0.6824(4) 0.4874(2) 0.57291(13) 0.0490(7) Uani 1 1 d . . . . . H8A H 0.773330 0.441763 0.577717 0.074 Uiso 1 1 calc GR . . . . H8B H 0.703193 0.530572 0.542521 0.074 Uiso 1 1 calc GR . . . . H8C H 0.570691 0.458318 0.560900 0.074 Uiso 1 1 calc GR . . . . C9 C 0.0600(4) 0.67139(19) 0.52644(12) 0.0472(7) Uani 1 1 d . . . . . H9A H 0.124222 0.698661 0.497653 0.071 Uiso 1 1 calc GR . . . . H9B H -0.062057 0.686811 0.516231 0.071 Uiso 1 1 calc GR . . . . H9C H 0.073454 0.605955 0.525817 0.071 Uiso 1 1 calc GR . . . . C10 C 0.3425(3) 0.87436(16) 0.83588(10) 0.0292(5) 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 Se1 0.04198(18) 0.03824(17) 0.03805(17) -0.01220(11) 0.01116(11) -0.00307(11) Co1 0.0312(3) 0.0230(3) 0.0249(3) 0.000 0.0085(2) 0.000 O1 0.0589(12) 0.0491(10) 0.0236(9) 0.0023(7) 0.0085(8) 0.0116(9) N1 0.0328(10) 0.0301(10) 0.0256(9) 0.0006(8) 0.0057(7) 0.0077(8) N2 0.0333(11) 0.0305(10) 0.0324(10) 0.0012(8) 0.0055(8) 0.0083(8) N3 0.0457(12) 0.0332(11) 0.0411(12) -0.0089(10) 0.0137(10) 0.0006(10) N4 0.0299(10) 0.0406(11) 0.0340(11) -0.0093(9) 0.0076(8) 0.0076(9) N5 0.0398(12) 0.0307(10) 0.0387(11) 0.0022(9) -0.0045(9) 0.0105(9) C1 0.0383(14) 0.0475(15) 0.0326(13) -0.0024(11) -0.0015(10) 0.0159(12) C2 0.0363(14) 0.0501(15) 0.0430(15) -0.0067(12) -0.0001(11) 0.0199(12) C3 0.0281(11) 0.0296(11) 0.0273(11) -0.0006(9) 0.0104(9) 0.0018(9) C4 0.0373(13) 0.0257(11) 0.0265(12) 0.0020(9) 0.0073(9) 0.0019(9) C5 0.0347(12) 0.0254(11) 0.0269(11) 0.0053(9) 0.0020(9) 0.0042(10) C6 0.0414(16) 0.0482(16) 0.0615(19) -0.0041(14) -0.0015(13) 0.0180(13) C7 0.0414(16) 0.0501(16) 0.0497(16) -0.0072(13) 0.0068(12) 0.0170(13) C8 0.0421(15) 0.0619(18) 0.0435(15) -0.0198(14) 0.0081(12) 0.0154(14) C9 0.0509(16) 0.0441(15) 0.0398(14) 0.0041(12) -0.0140(12) 0.0062(13) C10 0.0278(12) 0.0263(11) 0.0338(12) 0.0021(10) 0.0060(9) -0.0031(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 87.26(11) 2_656 . ? N1 Co1 N2 93.91(8) 2_656 . ? N1 Co1 N2 85.10(7) . . ? N1 Co1 N2 85.10(7) 2_656 2_656 ? N1 Co1 N2 93.91(8) . 2_656 ? N2 Co1 N2 178.64(11) . 2_656 ? N3 Co1 N1 89.72(8) . 2_656 ? N3 Co1 N1 176.10(8) . . ? N3 Co1 N1 176.10(8) 2_656 2_656 ? N3 Co1 N1 89.72(8) 2_656 . ? N3 Co1 N2 92.64(8) . . ? N3 Co1 N2 88.29(8) . 2_656 ? N3 Co1 N2 92.64(8) 2_656 2_656 ? N3 Co1 N2 88.29(8) 2_656 . ? N3 Co1 N3 93.40(12) . 2_656 ? C1 N1 Co1 125.31(16) . . ? C3 N1 Co1 128.48(15) . . ? C3 N1 C1 106.1(2) . . ? C5 N2 Co1 128.71(16) . . ? C5 N2 C7 106.0(2) . . ? C7 N2 Co1 125.31(18) . . ? C10 N3 Co1 160.2(2) . . ? C2 N4 C3 107.0(2) . . ? C2 N4 C8 124.0(2) . . ? C3 N4 C8 128.8(2) . . ? C5 N5 C9 129.0(2) . . ? C6 N5 C5 106.9(2) . . ? C6 N5 C9 123.7(2) . . ? N1 C1 H1 125.1 . . ? C2 C1 N1 109.7(2) . . ? C2 C1 H1 125.1 . . ? N4 C2 H2 126.4 . . ? C1 C2 N4 107.1(2) . . ? C1 C2 H2 126.4 . . ? N1 C3 N4 110.05(19) . . ? N1 C3 C4 126.7(2) . . ? N4 C3 C4 123.1(2) . . ? O1 C4 C3 121.1(2) . . ? O1 C4 C5 120.1(2) . . ? C3 C4 C5 118.8(2) . . ? N2 C5 N5 110.3(2) . . ? N2 C5 C4 126.8(2) . . ? N5 C5 C4 122.9(2) . . ? N5 C6 H6 126.3 . . ? N5 C6 C7 107.4(3) . . ? C7 C6 H6 126.3 . . ? N2 C7 H7 125.3 . . ? C6 C7 N2 109.4(3) . . ? C6 C7 H7 125.3 . . ? N4 C8 H8A 109.5 . . ? N4 C8 H8B 109.5 . . ? N4 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N5 C9 H9A 109.5 . . ? N5 C9 H9B 109.5 . . ? N5 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? N3 C10 Se1 178.7(2) . . ? 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 Se1 C10 1.793(2) . ? Co1 N1 2.119(2) 2_656 ? Co1 N1 2.1187(19) . ? Co1 N2 2.1200(19) 2_656 ? Co1 N2 2.1199(19) . ? Co1 N3 2.118(2) 2_656 ? Co1 N3 2.118(2) . ? O1 C4 1.222(3) . ? N1 C1 1.360(3) . ? N1 C3 1.336(3) . ? N2 C5 1.328(3) . ? N2 C7 1.360(3) . ? N3 C10 1.149(3) . ? N4 C2 1.357(3) . ? N4 C3 1.363(3) . ? N4 C8 1.470(3) . ? N5 C5 1.362(3) . ? N5 C6 1.346(4) . ? N5 C9 1.473(3) . ? C1 H1 0.9300 . ? C1 C2 1.352(4) . ? C2 H2 0.9300 . ? C3 C4 1.466(3) . ? C4 C5 1.475(3) . ? C6 H6 0.9300 . ? C6 C7 1.352(4) . ? C7 H7 0.9300 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ?