#------------------------------------------------------------------------------ #$Date: 2023-03-04 20:20:11 +0200 (Sat, 04 Mar 2023) $ #$Revision: 281455 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/61/7246198.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_7246198 loop_ _publ_author_name 'Das, Lakshmi Kanta' 'Bhunia, Pradip' 'Gomila, Rosa M.' 'Frontera, Antonio' 'Ghosh, Ashutosh' _publ_section_title ; Influence of non-covalent interactions on the coordination geometry of Ni(ii) in Ni(ii)--M(ii) complexes (M = Zn and Hg) with a salen-type N2O2 Schiff base ligand and thiocyanate ion as the coligand ; _journal_issue 9 _journal_name_full CrystEngComm _journal_page_first 1393 _journal_page_last 1402 _journal_paper_doi 10.1039/D2CE01632J _journal_volume 25 _journal_year 2023 _chemical_formula_sum 'C19 H16 N4 Ni O2 S2 Zn' _chemical_formula_weight 520.56 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2022-12-01 deposited with the CCDC. 2023-01-24 downloaded from the CCDC. ; _cell_angle_alpha 90.000(5) _cell_angle_beta 90.000(5) _cell_angle_gamma 90.000(5) _cell_formula_units_Z 8 _cell_length_a 14.866(5) _cell_length_b 16.411(5) _cell_length_c 17.012(5) _cell_measurement_reflns_used 27568 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.394 _cell_measurement_theta_min 2.202 _cell_volume 4150(2) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0451 _diffrn_reflns_av_unetI/netI 0.0296 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 27568 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.394 _diffrn_reflns_theta_min 2.202 _exptl_absorpt_coefficient_mu 2.287 _exptl_absorpt_correction_T_max 0.760 _exptl_absorpt_correction_T_min 0.651 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details SADABS _exptl_crystal_colour GREEN _exptl_crystal_density_diffrn 1.666 _exptl_crystal_description RECTANGULAR _exptl_crystal_F_000 2598 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.160 _exptl_crystal_size_min 0.120 _refine_diff_density_max 0.417 _refine_diff_density_min -0.228 _refine_diff_density_rms 0.056 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 270 _refine_ls_number_reflns 3805 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.014 _refine_ls_R_factor_all 0.0431 _refine_ls_R_factor_gt 0.0283 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+1.8253P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0624 _refine_ls_wR_factor_ref 0.0685 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2964 _reflns_number_total 3805 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d2ce01632j2.cif _cod_data_source_block 1 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was changed to 'empirical' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas Adding full bibliography for 7246198--7246199.cif. ; _cod_database_code 7246198 _shelx_shelxl_version_number 2016/6 _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. ; _shelx_estimated_absorpt_t_min 0.651 _shelx_estimated_absorpt_t_max 0.760 _shelx_res_file ; TITL agld52_0m in P b c a agld52_0m.res created by SHELXL-2016/6 at 13:33:24 on 24-Apr-2021 CELL 0.71073 14.8660 16.4110 17.0120 90.000 90.000 90.000 ZERR 8.00 0.0050 0.0050 0.0050 0.005 0.005 0.005 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, - Z SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O S Ni Zn UNIT 171 144 36 18 18 18 8 MERG 2 L.S. 9 ACTA FMAP 2 PLAN 25 SIZE 0.12 0.16 0.20 WGHT 0.030000 1.825300 FVAR 0.06745 ZN1 7 0.309055 0.157311 0.778206 11.00000 0.03977 0.03090 = 0.03776 -0.00089 0.00089 -0.00296 NI1 6 0.180871 0.025679 0.833559 11.00000 0.03966 0.03648 = 0.03893 0.00027 0.00064 -0.00743 S1 5 0.306818 -0.078278 0.813162 11.00000 0.03950 0.03692 = 0.07854 -0.00917 0.00299 -0.00342 S2 5 0.074468 0.153722 0.870308 11.00000 0.04389 0.05797 = 0.06429 -0.01512 -0.01142 0.01012 N4 3 0.270351 0.269442 0.790235 11.00000 0.05802 0.03045 = 0.06241 -0.00411 0.00330 -0.00140 N3 3 0.424643 0.150582 0.726506 11.00000 0.04486 0.05842 = 0.06392 0.01099 0.00884 0.00532 O2 4 0.283009 0.095797 0.874263 11.00000 0.04343 0.03589 = 0.03029 -0.00155 -0.00091 -0.00619 O1 4 0.218581 0.083808 0.735038 11.00000 0.04402 0.03871 = 0.03665 0.00164 -0.00599 -0.00821 N2 3 0.158201 -0.016665 0.942415 11.00000 0.04486 0.03841 = 0.04816 0.00754 0.01304 0.00282 C18 1 0.487422 0.151300 0.686999 11.00000 0.04109 0.03486 = 0.04903 0.00385 -0.00578 0.00312 C19 1 0.238120 0.332216 0.799639 11.00000 0.03693 0.03844 = 0.04012 -0.00063 -0.00221 -0.00782 C17 1 0.299141 0.118030 0.948247 11.00000 0.04386 0.03160 = 0.03567 -0.00169 -0.00565 0.01149 N1 3 0.081779 -0.031665 0.775510 11.00000 0.03206 0.03728 = 0.05867 -0.00737 0.00311 -0.00286 C1 1 0.172449 0.093714 0.668712 11.00000 0.04355 0.03753 = 0.03362 -0.00642 -0.00225 0.00761 C8 1 0.032262 -0.098331 0.814186 11.00000 0.03796 0.04742 = 0.08608 0.00207 -0.00229 -0.01188 AFIX 23 H8A 2 0.065780 -0.148602 0.807749 11.00000 -1.20000 H8B 2 -0.025402 -0.105138 0.788324 11.00000 -1.20000 AFIX 0 C13 1 0.277472 0.105809 1.088652 11.00000 0.08088 0.05489 = 0.03565 0.00263 0.00425 0.02880 AFIX 43 H13 2 0.249223 0.081275 1.131301 11.00000 -1.20000 AFIX 0 C16 1 0.361365 0.179297 0.963775 11.00000 0.05722 0.04036 = 0.04502 -0.00438 -0.00958 0.00207 AFIX 43 H16 2 0.390037 0.205144 0.922073 11.00000 -1.20000 AFIX 0 C6 1 0.094141 0.048631 0.653898 11.00000 0.03688 0.05500 = 0.04397 -0.01367 -0.00272 0.00711 C12 1 0.255379 0.080147 1.011852 11.00000 0.04959 0.03945 = 0.03669 -0.00037 0.00020 0.01573 C11 1 0.192539 0.013523 1.004766 11.00000 0.05197 0.04584 = 0.04122 0.01160 0.01495 0.01845 C15 1 0.381390 0.202469 1.039601 11.00000 0.08212 0.04515 = 0.05193 -0.01300 -0.02098 0.00715 AFIX 43 H15 2 0.423665 0.243201 1.048538 11.00000 -1.20000 AFIX 0 C2 1 0.202989 0.148151 0.611919 11.00000 0.06173 0.05367 = 0.04121 0.00128 -0.00316 -0.00021 AFIX 43 H2 2 0.254436 0.178770 0.621658 11.00000 -1.20000 AFIX 0 C7 1 0.055901 -0.011897 0.706572 11.00000 0.03171 0.05080 = 0.06019 -0.01728 -0.00309 -0.00053 C5 1 0.050433 0.060211 0.581405 11.00000 0.04830 0.09602 = 0.05352 -0.01466 -0.01366 0.00287 AFIX 43 H5 2 -0.001592 0.030754 0.570717 11.00000 -1.20000 AFIX 0 C9 1 0.016568 -0.083674 0.900963 11.00000 0.04772 0.05695 = 0.09611 0.00885 0.02325 -0.01124 AFIX 23 H9A 2 -0.010455 -0.030289 0.907391 11.00000 -1.20000 H9B 2 -0.026360 -0.123641 0.919868 11.00000 -1.20000 AFIX 0 C14 1 0.339372 0.165840 1.101854 11.00000 0.09844 0.04994 = 0.04095 -0.01325 -0.01883 0.02015 AFIX 43 H14 2 0.352899 0.181748 1.152974 11.00000 -1.20000 AFIX 0 C4 1 0.082131 0.113405 0.526293 11.00000 0.06924 0.12446 = 0.04212 0.00422 -0.01703 0.00769 AFIX 43 H4 2 0.052139 0.119664 0.478699 11.00000 -1.20000 AFIX 0 C10 1 0.099567 -0.088004 0.951608 11.00000 0.06593 0.04805 = 0.06422 0.00959 0.02043 -0.00811 AFIX 23 H10A 2 0.081592 -0.092474 1.006251 11.00000 -1.20000 H10B 2 0.133190 -0.136703 0.938159 11.00000 -1.20000 AFIX 0 C3 1 0.158307 0.157459 0.541510 11.00000 0.07494 0.08929 = 0.04380 0.01379 -0.00279 0.00965 AFIX 43 H3 2 0.180036 0.193858 0.504160 11.00000 -1.20000 AFIX 0 H11 2 0.175101 -0.008472 1.054737 11.00000 0.05353 H7 2 0.004857 -0.039235 0.684041 11.00000 0.05221 HKLF 4 REM agld52_0m in P b c a REM R1 = 0.0283 for 2964 Fo > 4sig(Fo) and 0.0431 for all 3805 data REM 270 parameters refined using 0 restraints END WGHT 0.0300 1.8253 REM Highest difference peak 0.417, deepest hole -0.228, 1-sigma level 0.056 Q1 1 0.2418 0.1561 0.7763 11.00000 0.05 0.42 Q2 1 0.1782 0.0159 0.8989 11.00000 0.05 0.37 Q3 1 0.3070 0.1524 0.8408 11.00000 0.05 0.36 Q4 1 0.3822 0.1522 0.7756 11.00000 0.05 0.35 Q5 1 0.3028 0.1603 0.7203 11.00000 0.05 0.32 Q6 1 0.2424 0.0167 0.8338 11.00000 0.05 0.31 Q7 1 0.1169 0.0204 0.8273 11.00000 0.05 0.28 Q8 1 0.0784 0.1511 0.8124 11.00000 0.05 0.25 Q9 1 0.5083 0.1515 0.6346 11.00000 0.05 0.25 Q10 1 0.3584 0.1420 0.7204 11.00000 0.05 0.25 Q11 1 0.3004 -0.0737 0.8799 11.00000 0.05 0.24 Q12 1 0.4880 0.1423 0.7341 11.00000 0.05 0.23 Q13 1 0.1162 0.0899 0.6706 11.00000 0.05 0.22 Q14 1 0.2994 0.0858 0.9895 11.00000 0.05 0.22 Q15 1 0.1945 0.0299 0.7699 11.00000 0.05 0.22 Q16 1 0.0632 0.0667 0.6347 11.00000 0.05 0.22 Q17 1 0.2659 0.0985 1.0440 11.00000 0.05 0.21 Q18 1 0.1446 0.0572 0.6580 11.00000 0.05 0.21 Q19 1 0.0960 0.0453 0.6104 11.00000 0.05 0.20 Q20 1 0.4574 0.1309 0.6749 11.00000 0.05 0.19 Q21 1 0.4249 0.1206 0.7291 11.00000 0.05 0.19 Q22 1 -0.0195 -0.0145 0.6493 11.00000 0.05 0.19 Q23 1 0.2885 0.0932 0.8296 11.00000 0.05 0.19 Q24 1 0.2329 0.0850 0.8810 11.00000 0.05 0.19 Q25 1 0.0826 -0.0502 0.7316 11.00000 0.05 0.19 ; _shelx_res_checksum 25346 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -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 Zn1 Zn 0.30905(2) 0.15731(2) 0.77821(2) 0.03614(10) Uani 1 1 d . . . . . Ni1 Ni 0.18087(2) 0.02568(2) 0.83356(2) 0.03836(11) Uani 1 1 d . . . . . S1 S 0.30682(5) -0.07828(5) 0.81316(5) 0.0517(2) Uani 1 1 d . . . . . S2 S 0.07447(5) 0.15372(5) 0.87031(5) 0.0554(2) Uani 1 1 d . . . . . N4 N 0.27035(17) 0.26944(14) 0.79023(15) 0.0503(6) Uani 1 1 d . . . . . N3 N 0.42464(17) 0.15058(16) 0.72651(16) 0.0557(7) Uani 1 1 d . . . . . O2 O 0.28301(11) 0.09580(10) 0.87426(10) 0.0365(4) Uani 1 1 d . . . . . O1 O 0.21858(12) 0.08381(11) 0.73504(10) 0.0398(4) Uani 1 1 d . . . . . N2 N 0.15820(15) -0.01666(14) 0.94242(14) 0.0438(6) Uani 1 1 d . . . . . C18 C 0.48742(19) 0.15130(16) 0.68700(17) 0.0417(7) Uani 1 1 d . . . . . C19 C 0.23812(18) 0.33222(17) 0.79964(15) 0.0385(6) Uani 1 1 d . . . . . C17 C 0.29914(17) 0.11803(16) 0.94825(15) 0.0370(6) Uani 1 1 d . . . . . N1 N 0.08178(14) -0.03166(13) 0.77551(15) 0.0427(6) Uani 1 1 d . . . . . C1 C 0.17245(17) 0.09371(16) 0.66871(15) 0.0382(6) Uani 1 1 d . . . . . C8 C 0.03226(19) -0.09833(19) 0.8142(2) 0.0572(8) Uani 1 1 d . . . . . H8A H 0.065780 -0.148602 0.807749 0.069 Uiso 1 1 calc R U . . . H8B H -0.025402 -0.105138 0.788324 0.069 Uiso 1 1 calc R U . . . C13 C 0.2775(2) 0.10581(19) 1.08865(17) 0.0571(9) Uani 1 1 d . . . . . H13 H 0.249223 0.081275 1.131301 0.069 Uiso 1 1 calc R U . . . C16 C 0.3614(2) 0.17930(17) 0.96378(17) 0.0475(7) Uani 1 1 d . . . . . H16 H 0.390037 0.205144 0.922073 0.057 Uiso 1 1 calc R U . . . C6 C 0.09414(18) 0.04863(18) 0.65390(17) 0.0453(7) Uani 1 1 d . . . . . C12 C 0.25538(19) 0.08015(16) 1.01185(16) 0.0419(7) Uani 1 1 d . . . . . C11 C 0.1925(2) 0.01352(19) 1.00477(19) 0.0463(7) Uani 1 1 d . . . . . C15 C 0.3814(2) 0.20247(19) 1.03960(19) 0.0597(9) Uani 1 1 d . . . . . H15 H 0.423665 0.243201 1.048538 0.072 Uiso 1 1 calc R U . . . C2 C 0.2030(2) 0.14815(18) 0.61192(17) 0.0522(8) Uani 1 1 d . . . . . H2 H 0.254436 0.178770 0.621658 0.063 Uiso 1 1 calc R U . . . C7 C 0.05590(19) -0.01190(19) 0.70657(19) 0.0476(7) Uani 1 1 d . . . . . C5 C 0.0504(2) 0.0602(2) 0.5814(2) 0.0659(10) Uani 1 1 d . . . . . H5 H -0.001592 0.030754 0.570717 0.079 Uiso 1 1 calc R U . . . C9 C 0.0166(2) -0.0837(2) 0.9010(2) 0.0669(10) Uani 1 1 d . . . . . H9A H -0.010455 -0.030289 0.907391 0.080 Uiso 1 1 calc R U . . . H9B H -0.026360 -0.123641 0.919868 0.080 Uiso 1 1 calc R U . . . C14 C 0.3394(3) 0.1658(2) 1.10185(19) 0.0631(9) Uani 1 1 d . . . . . H14 H 0.352899 0.181748 1.152974 0.076 Uiso 1 1 calc R U . . . C4 C 0.0821(2) 0.1134(3) 0.5263(2) 0.0786(11) Uani 1 1 d . . . . . H4 H 0.052139 0.119664 0.478699 0.094 Uiso 1 1 calc R U . . . C10 C 0.0996(2) -0.08800(19) 0.95161(19) 0.0594(9) Uani 1 1 d . . . . . H10A H 0.081592 -0.092474 1.006251 0.071 Uiso 1 1 calc R U . . . H10B H 0.133190 -0.136703 0.938159 0.071 Uiso 1 1 calc R U . . . C3 C 0.1583(3) 0.1575(2) 0.54151(19) 0.0693(10) Uani 1 1 d . . . . . H3 H 0.180036 0.193858 0.504160 0.083 Uiso 1 1 calc R U . . . H11 H 0.1751(18) -0.0085(18) 1.0547(18) 0.054(9) Uiso 1 1 d . . . . . H7 H 0.005(2) -0.0392(17) 0.6840(16) 0.052(8) Uiso 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 Zn1 0.03977(18) 0.03090(17) 0.03776(18) -0.00089(13) 0.00089(13) -0.00296(13) Ni1 0.03966(19) 0.0365(2) 0.0389(2) 0.00027(15) 0.00064(15) -0.00743(15) S1 0.0395(4) 0.0369(4) 0.0785(6) -0.0092(4) 0.0030(4) -0.0034(3) S2 0.0439(4) 0.0580(5) 0.0643(5) -0.0151(4) -0.0114(4) 0.0101(4) N4 0.0580(15) 0.0304(14) 0.0624(17) -0.0041(12) 0.0033(13) -0.0014(12) N3 0.0449(15) 0.0584(17) 0.0639(17) 0.0110(13) 0.0088(13) 0.0053(12) O2 0.0434(10) 0.0359(10) 0.0303(10) -0.0015(8) -0.0009(8) -0.0062(8) O1 0.0440(10) 0.0387(11) 0.0367(11) 0.0016(8) -0.0060(8) -0.0082(8) N2 0.0449(13) 0.0384(13) 0.0482(16) 0.0075(11) 0.0130(11) 0.0028(11) C18 0.0411(16) 0.0349(16) 0.0490(17) 0.0039(13) -0.0058(13) 0.0031(13) C19 0.0369(15) 0.0384(17) 0.0401(16) -0.0006(13) -0.0022(12) -0.0078(13) C17 0.0439(15) 0.0316(15) 0.0357(16) -0.0017(12) -0.0056(12) 0.0115(12) N1 0.0321(11) 0.0373(13) 0.0587(16) -0.0074(11) 0.0031(11) -0.0029(10) C1 0.0436(15) 0.0375(15) 0.0336(15) -0.0064(12) -0.0022(12) 0.0076(12) C8 0.0380(16) 0.0474(19) 0.086(2) 0.0021(17) -0.0023(16) -0.0119(14) C13 0.081(2) 0.055(2) 0.0356(18) 0.0026(15) 0.0043(15) 0.0288(18) C16 0.0572(18) 0.0404(16) 0.0450(18) -0.0044(14) -0.0096(14) 0.0021(14) C6 0.0369(14) 0.0550(18) 0.0440(17) -0.0137(14) -0.0027(12) 0.0071(13) C12 0.0496(16) 0.0395(16) 0.0367(16) -0.0004(13) 0.0002(13) 0.0157(13) C11 0.0520(18) 0.0458(18) 0.0412(18) 0.0116(15) 0.0149(14) 0.0184(14) C15 0.082(2) 0.0452(19) 0.052(2) -0.0130(16) -0.0210(18) 0.0072(16) C2 0.0617(19) 0.054(2) 0.0412(17) 0.0013(15) -0.0032(14) -0.0002(15) C7 0.0317(15) 0.0508(18) 0.060(2) -0.0173(16) -0.0031(14) -0.0005(13) C5 0.0483(18) 0.096(3) 0.054(2) -0.015(2) -0.0137(16) 0.0029(18) C9 0.0477(18) 0.057(2) 0.096(3) 0.0089(19) 0.0232(19) -0.0112(16) C14 0.098(3) 0.050(2) 0.0409(19) -0.0132(16) -0.0188(18) 0.0202(19) C4 0.069(2) 0.124(3) 0.042(2) 0.004(2) -0.0170(18) 0.008(2) C10 0.066(2) 0.0481(19) 0.064(2) 0.0096(16) 0.0204(17) -0.0081(16) C3 0.075(2) 0.089(3) 0.044(2) 0.0138(19) -0.0028(17) 0.010(2) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 '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 N3 Zn1 N4 111.47(11) . . ? N3 Zn1 O1 113.97(10) . . ? N4 Zn1 O1 114.97(9) . . ? N3 Zn1 O2 121.71(9) . . ? N4 Zn1 O2 110.02(9) . . ? O1 Zn1 O2 81.90(7) . . ? N3 Zn1 Ni1 131.26(8) . . ? N4 Zn1 Ni1 117.20(8) . . ? O1 Zn1 Ni1 40.75(5) . . ? O2 Zn1 Ni1 41.36(5) . . ? N2 Ni1 N1 99.69(10) . . ? N2 Ni1 O1 169.00(9) . . ? N1 Ni1 O1 90.97(9) . . ? N2 Ni1 O2 90.41(9) . . ? N1 Ni1 O2 169.64(9) . . ? O1 Ni1 O2 78.83(7) . . ? N2 Ni1 S1 90.98(7) . . ? N1 Ni1 S1 99.08(7) . . ? O1 Ni1 S1 89.96(6) . . ? O2 Ni1 S1 82.91(6) . . ? N2 Ni1 S2 87.56(7) . . ? N1 Ni1 S2 92.80(7) . . ? O1 Ni1 S2 89.26(6) . . ? O2 Ni1 S2 85.30(6) . . ? S1 Ni1 S2 168.11(3) . . ? N2 Ni1 Zn1 129.74(7) . . ? N1 Ni1 Zn1 129.99(7) . . ? O1 Ni1 Zn1 39.34(5) . . ? O2 Ni1 Zn1 39.69(5) . . ? S1 Ni1 Zn1 88.45(3) . . ? S2 Ni1 Zn1 83.44(3) . . ? C19 S1 Ni1 108.68(10) 7_655 . ? C18 S2 Ni1 108.00(10) 6_557 . ? C19 N4 Zn1 172.2(2) . . ? C18 N3 Zn1 170.5(2) . . ? C17 O2 Zn1 127.68(16) . . ? C17 O2 Ni1 127.81(16) . . ? Zn1 O2 Ni1 98.95(7) . . ? C1 O1 Zn1 126.82(17) . . ? C1 O1 Ni1 128.46(16) . . ? Zn1 O1 Ni1 99.91(8) . . ? C11 N2 C10 117.3(3) . . ? C11 N2 Ni1 124.4(2) . . ? C10 N2 Ni1 118.3(2) . . ? N3 C18 S2 178.5(3) . 6_657 ? N4 C19 S1 179.5(3) . 7_665 ? O2 C17 C16 119.8(2) . . ? O2 C17 C12 121.5(2) . . ? C16 C17 C12 118.7(3) . . ? C7 N1 C8 116.6(2) . . ? C7 N1 Ni1 123.6(2) . . ? C8 N1 Ni1 119.66(19) . . ? O1 C1 C2 119.9(2) . . ? O1 C1 C6 121.1(3) . . ? C2 C1 C6 119.0(3) . . ? N1 C8 C9 113.2(2) . . ? C14 C13 C12 121.6(3) . . ? C15 C16 C17 121.4(3) . . ? C1 C6 C5 118.0(3) . . ? C1 C6 C7 125.1(3) . . ? C5 C6 C7 116.9(3) . . ? C17 C12 C13 118.2(3) . . ? C17 C12 C11 124.7(3) . . ? C13 C12 C11 117.0(3) . . ? N2 C11 C12 128.5(3) . . ? C14 C15 C16 120.3(3) . . ? C3 C2 C1 121.1(3) . . ? N1 C7 C6 128.5(3) . . ? C4 C5 C6 121.9(3) . . ? C10 C9 C8 115.1(3) . . ? C13 C14 C15 119.8(3) . . ? C5 C4 C3 119.6(3) . . ? N2 C10 C9 112.8(3) . . ? C4 C3 C2 120.3(3) . . ? 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 Zn1 N3 1.934(3) . ? Zn1 N4 1.939(2) . ? Zn1 O1 1.9502(17) . ? Zn1 O2 1.9594(17) . ? Zn1 Ni1 3.0306(8) . ? Ni1 N2 2.006(2) . ? Ni1 N1 2.008(2) . ? Ni1 O1 2.0083(18) . ? Ni1 O2 2.0271(17) . ? Ni1 S1 2.5567(10) . ? Ni1 S2 2.7034(10) . ? S1 C19 1.630(3) 7_655 ? S2 C18 1.621(3) 6_557 ? N4 C19 1.147(3) . ? N3 C18 1.150(3) . ? O2 C17 1.332(3) . ? O1 C1 1.330(3) . ? N2 C11 1.277(4) . ? N2 C10 1.468(4) . ? C17 C16 1.392(4) . ? C17 C12 1.407(4) . ? N1 C7 1.276(4) . ? N1 C8 1.474(4) . ? C1 C2 1.392(4) . ? C1 C6 1.402(4) . ? C8 C9 1.514(4) . ? C13 C14 1.367(5) . ? C13 C12 1.411(4) . ? C16 C15 1.377(4) . ? C6 C5 1.407(4) . ? C6 C7 1.454(4) . ? C12 C11 1.443(4) . ? C15 C14 1.369(5) . ? C2 C3 1.378(4) . ? C5 C4 1.365(5) . ? C9 C10 1.507(5) . ? C4 C3 1.368(5) . ?