#------------------------------------------------------------------------------ #$Date: 2020-04-21 05:37:37 +0300 (Tue, 21 Apr 2020) $ #$Revision: 250976 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557835.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_1557835 loop_ _publ_author_name 'Afra, salar' 'Samouei, Hamidreza' 'Truong, Phuc' 'Nasr-El-Din, Hisham' _publ_section_title ; Micellar Growth and Network Formation in Acidic Solutions of a Sulfobetaine Zwitterionic Surfactant Triggered by an Inorganic Salt ; _journal_name_full 'Soft Matter' _journal_paper_doi 10.1039/D0SM00399A _journal_year 2020 _chemical_formula_moiety '0.5(Cl2 Fe H8 O4), 0.5(Cl), 0.5(H4 O2)' _chemical_formula_sum 'Cl1.5 Fe0.5 H6 O3' _chemical_formula_weight 135.15 _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_Hall '-C 2y' _space_group_name_H-M_alt 'C 1 2/m 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _audit_creation_date 2019-07-30 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-09-11 deposited with the CCDC. 2020-04-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 100.159(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.7058(7) _cell_length_b 6.9904(4) _cell_length_c 5.9153(4) _cell_measurement_reflns_used 4451 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 30.01 _cell_measurement_theta_min 5.40 _cell_volume 476.45(5) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 119.99 _diffrn_detector 'Bruker CMOS area detector' _diffrn_detector_area_resol_mean 10.5 _diffrn_detector_type 'CMOS area detector' _diffrn_measured_fraction_theta_full 0.959 _diffrn_measured_fraction_theta_max 0.971 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0238 _diffrn_reflns_av_unetI/netI 0.0151 _diffrn_reflns_Laue_measured_fraction_full 0.959 _diffrn_reflns_Laue_measured_fraction_max 0.971 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 5047 _diffrn_reflns_point_group_measured_fraction_full 0.959 _diffrn_reflns_point_group_measured_fraction_max 0.971 _diffrn_reflns_theta_full 26.000 _diffrn_reflns_theta_max 30.029 _diffrn_reflns_theta_min 3.536 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.404 _exptl_absorpt_correction_type none _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 1.884 _exptl_crystal_F_000 274 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.785 _refine_diff_density_min -0.721 _refine_diff_density_rms 0.184 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.248 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 34 _refine_ls_number_reflns 731 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.248 _refine_ls_R_factor_all 0.0306 _refine_ls_R_factor_gt 0.0297 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+0.9883P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1156 _refine_ls_wR_factor_ref 0.1170 _reflns_Friedel_coverage 0.000 _reflns_number_gt 713 _reflns_number_total 731 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0sm00399a1.cif _cod_data_source_block hs_sma_fe2_0m _cod_original_formula_sum 'Cl1.50 H6 Fe0.50 O3' _cod_database_code 1557835 _shelx_shelxl_version_number 2018/3 _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. Others Fixed Sof: H2A(0.5) H2B(0.5) Fixed U12: Fe1(0) Cl3(0) Cl2(0) O2(0) Fixed U23: Fe1(0) Cl3(0) Cl2(0) O2(0) Fixed Uiso: H1A(0.023) H1B(0.023) H2A(0.025) H2B(0.025) Fixed X: Fe1(0.5) Cl3(0.5) H1A(0.568876) H1B(0.670178) H2A(0.669419) H2B(0.749717) Fixed Y: Fe1(0.5) Cl3(1) Cl2(0.5) H1A(0.733337) H1B(0.661497) O2(1) H2A(0.887589) H2B(1.025753) Fixed Z: Fe1(0.5) Cl3(0) H1A(0.233022) H1B(0.380142) H2A(0.588901) H2B(0.697863) ; _shelx_res_file ; TITL hs_sma_fe2_0m_a.res in C2/m hs_sma_fe2_0m.res created by SHELXL-2018/3 at 21:41:21 on 30-Jul-2019 REM Old TITL HS_SMA_Fe2_0m in C2/m #12 REM SHELXT solution in C2/m REM R1 0.086, Rweak 0.014, Alpha 0.058, Orientation as input REM Formula found by SHELXT: C4 O2 Cl3 Fe CELL 0.71073 11.7058 6.9904 5.9153 90 100.159 90 ZERR 4 0.0007 0.0004 0.0004 0 0.002 0 LATT 7 SYMM -X,+Y,-Z SFAC Cl Fe H O UNIT 6 2 24 12 L.S. 10 PLAN 20 TEMP -153.16 BOND $H LIST 6 MORE -1 CONF fmap 2 acta 52 REM REM REM WGHT 0.069600 0.988300 FVAR 1.20841 FE1 2 0.500000 0.500000 0.500000 10.25000 0.01266 0.01013 = 0.00960 0.00000 0.00056 0.00000 CL3 1 0.500000 1.000000 0.000000 10.25000 0.01854 0.01258 = 0.01202 0.00000 0.00185 0.00000 CL2 1 0.369887 0.500000 0.163818 10.50000 0.01814 0.01904 = 0.01166 0.00000 -0.00254 0.00000 O1 4 0.599076 0.704444 0.376153 11.00000 0.01715 0.01411 = 0.01445 0.00233 0.00147 -0.00107 AFIX 7 H1A 3 0.568876 0.733337 0.233022 11.00000 -1.50000 H1B 3 0.670178 0.661497 0.380142 11.00000 -1.50000 AFIX 6 O2 4 0.676519 1.000000 0.652943 10.50000 0.01564 0.01723 = 0.01730 0.00000 0.00239 0.00000 H2A 3 0.669419 0.887589 0.588901 10.50000 -1.50000 H2B 3 0.749717 1.025753 0.697863 10.50000 -1.50000 AFIX 0 HKLF 4 REM hs_sma_fe2_0m_a.res in C2/m REM wR2 = 0.116987, GooF = S = 1.24763, Restrained GooF = 1.24763 for all data REM R1 = 0.029655 for 713 Fo > 4sig(Fo) and 0.030565 for all 731 data REM 34 parameters refined using 0 restraints END WGHT 0.0697 1.0091 REM Highest difference peak 0.785, deepest hole -0.721, 1-sigma level 0.184 Q1 1 0.6322 0.7859 0.4719 11.00000 0.05 0.79 Q2 1 0.6447 1.0000 0.7734 10.50000 0.05 0.70 Q3 1 0.7269 1.1477 0.9582 11.00000 0.05 0.40 Q4 1 0.7439 1.0865 0.7366 11.00000 0.05 0.40 Q5 1 0.7634 1.0000 0.6268 10.50000 0.05 0.39 Q6 1 0.7548 1.0591 0.9022 11.00000 0.05 0.38 Q7 1 0.7018 0.6494 0.5518 11.00000 0.05 0.37 Q8 1 0.7413 0.8612 0.5990 11.00000 0.05 0.36 Q9 1 0.7333 0.7972 0.4380 11.00000 0.05 0.35 Q10 1 0.6715 0.8686 0.9789 11.00000 0.05 0.34 Q11 1 0.7014 1.0000 0.9276 10.50000 0.05 0.33 Q12 1 0.7330 0.8296 0.2901 11.00000 0.05 0.32 Q13 1 0.7598 0.7377 0.4240 11.00000 0.05 0.32 Q14 1 0.1977 0.5000 0.0561 10.50000 0.05 0.32 Q15 1 0.6962 1.0000 0.2754 10.50000 0.05 0.31 Q16 1 0.2681 0.5000 0.3265 10.50000 0.05 0.30 Q17 1 0.7042 1.0000 0.6381 10.50000 0.05 0.30 Q18 1 0.7700 1.0000 0.4960 10.50000 0.05 0.28 Q19 1 0.3290 0.5000 0.4149 10.50000 0.05 0.27 Q20 1 0.6702 0.5442 0.5973 11.00000 0.05 0.27 ; _shelx_res_checksum 94762 _shelx_hkl_file ; -2 0 0 637.54 18.40 4 0 0 1545.55 45.20 -4 0 0 1657.03 44.90 4 0 0 1564.64 45.30 -4 0 0 1516.55 45.10 -4 0 0 1557.04 45.10 -6 0 0 3169.18 87.39 -6 0 0 3119.59 87.79 6 0 0 3068.79 88.09 6 0 0 3056.49 87.99 -6 0 0 3085.29 87.89 -8 0 0 6778.62 191.58 -8 0 0 6932.91 190.68 8 0 0 7045.40 192.28 8 0 0 6849.61 191.98 -8 0 0 6880.51 191.78 10 0 0 2763.12 81.69 -10 0 0 2736.43 79.39 -10 0 0 2693.13 81.39 -10 0 0 2693.33 80.89 10 0 0 2794.12 81.89 -12 0 0 595.54 23.20 12 0 0 552.24 23.10 12 0 0 531.25 22.80 -12 0 0 511.15 21.90 -12 0 0 514.85 22.00 14 0 0 445.76 21.40 -14 0 0 440.96 20.50 14 0 0 450.65 21.60 -14 0 0 449.56 20.90 16 0 0 854.81 34.80 16 0 0 859.11 36.20 3 -1 0 6.30 1.00 -3 -1 0 11.20 1.60 3 -1 0 6.20 1.30 -3 -1 0 11.40 1.10 -3 1 0 12.90 1.70 -3 1 0 10.90 1.90 3 1 0 8.90 1.60 -3 1 0 6.20 1.20 5 -1 0 1727.03 50.69 -5 -1 0 1742.33 51.39 -5 -1 0 1789.92 51.59 -5 -1 0 1761.92 50.49 5 -1 0 1766.12 52.19 -5 1 0 1809.72 51.99 5 1 0 1821.32 50.59 -5 1 0 1740.63 50.59 5 1 0 1744.53 50.49 5 1 0 1735.23 51.69 7 -1 0 1997.10 60.19 -7 -1 0 2016.00 59.09 -7 -1 0 1999.60 59.29 -7 -1 0 1995.20 58.39 7 -1 0 1981.80 63.59 7 1 0 2058.19 57.79 7 1 0 1992.90 58.49 -7 1 0 1997.70 58.39 -7 1 0 1994.90 59.69 -7 1 0 2003.40 58.49 7 1 0 1967.00 59.69 -9 -1 0 2042.60 62.19 9 -1 0 2098.89 61.89 -9 -1 0 2129.79 61.39 -9 -1 0 2024.60 61.29 9 -1 0 2032.30 63.09 -9 1 0 2058.99 61.29 -9 1 0 2018.50 62.59 -9 1 0 1995.60 60.59 9 1 0 2087.69 62.99 -9 1 0 2028.00 60.99 9 1 0 2065.39 61.59 11 -1 0 311.97 14.90 11 -1 0 305.07 15.70 -11 -1 0 319.67 13.50 -11 -1 0 311.37 14.90 -11 -1 0 312.37 15.00 -11 1 0 297.27 14.10 11 1 0 300.77 15.30 -11 1 0 297.17 13.40 11 1 0 305.77 14.60 -11 1 0 300.87 15.00 -11 1 0 261.57 13.40 13 -1 0 1.90 2.80 -13 -1 0 7.80 3.00 -13 -1 0 2.30 1.90 13 -1 0 0.80 2.30 -13 1 0 3.40 2.40 13 1 0 6.40 2.90 -13 1 0 1.00 2.30 -13 1 0 3.60 1.70 -13 1 0 3.30 2.60 13 1 0 -2.00 2.00 15 -1 0 563.14 25.10 -15 -1 0 516.15 23.50 15 -1 0 550.04 25.80 -15 1 0 540.95 24.90 15 1 0 549.74 24.50 15 1 0 553.74 25.70 2 -2 0 1447.86 42.10 -2 -2 0 1485.15 41.50 -2 -2 0 1405.56 42.80 2 -2 0 1444.06 42.90 -2 2 0 1449.26 42.00 -2 2 0 1429.96 43.30 2 2 0 1464.75 41.50 2 2 0 1440.36 42.50 4 -2 0 2338.87 65.39 -4 -2 0 2397.76 67.49 4 -2 0 2376.96 68.29 -4 -2 0 2362.36 68.19 -4 -2 0 2392.76 64.89 -4 2 0 2387.76 65.49 -4 2 0 2357.36 67.99 4 2 0 2336.17 64.69 -4 2 0 2346.87 69.49 4 2 0 2272.27 67.49 -8 -2 0 4255.07 122.79 8 -2 0 4395.26 121.49 -8 -2 0 4549.14 126.39 -8 -2 0 4400.96 120.99 8 -2 0 4321.67 124.39 -8 2 0 4359.46 123.89 -8 2 0 4403.56 121.29 8 2 0 4260.37 120.69 -8 2 0 4097.99 122.99 8 2 0 4251.67 123.69 8 2 0 4157.78 120.69 10 -2 0 228.38 13.40 -10 -2 0 239.38 12.70 10 -2 0 249.58 12.00 -10 -2 0 262.97 12.30 -10 -2 0 244.48 11.40 -10 2 0 240.48 11.80 -10 2 0 248.28 13.30 10 2 0 233.98 13.10 10 2 0 237.98 11.40 -10 2 0 230.28 12.10 10 2 0 233.08 10.60 -10 2 0 259.47 11.80 -12 -2 0 148.59 10.40 -12 -2 0 149.69 9.50 12 -2 0 152.98 10.10 12 -2 0 125.69 13.80 12 2 0 136.49 10.70 -12 2 0 142.59 9.00 12 2 0 148.79 9.40 -12 2 0 157.68 9.60 -12 2 0 148.89 10.50 -12 2 0 154.68 9.60 -14 -2 0 1167.58 40.80 14 -2 0 1186.78 42.10 14 -2 0 1184.38 44.30 -14 2 0 1191.58 48.20 -14 2 0 1181.08 41.40 14 2 0 1183.88 44.00 -14 2 0 1142.09 38.90 -14 2 0 1152.18 39.70 14 2 0 1200.68 41.00 1 -3 0 198.88 6.20 1 -3 0 210.18 8.30 -1 -3 0 208.58 10.10 -1 -3 0 194.38 7.50 -1 -3 0 199.98 7.00 1 -3 0 208.68 10.10 -1 3 0 214.68 10.30 1 3 0 208.38 9.90 -1 3 0 208.98 8.30 1 3 0 216.98 7.00 1 3 0 202.88 7.50 -3 -3 0 175.98 9.40 -3 -3 0 186.28 8.00 3 -3 0 174.88 8.60 3 -3 0 185.48 9.40 -3 3 0 185.98 8.60 3 3 0 182.58 9.00 -3 3 0 176.48 9.70 3 3 0 171.98 7.90 5 -3 0 38.90 2.40 5 -3 0 33.00 4.00 -5 -3 0 33.00 4.00 5 3 0 34.50 3.70 5 3 0 31.60 3.70 -5 3 0 33.70 4.30 -5 3 0 43.40 4.20 7 -3 0 2409.46 67.69 -7 -3 0 2390.66 70.49 -7 -3 0 2343.17 66.69 7 -3 0 2425.86 72.19 -7 -3 0 2365.26 71.59 7 3 0 2402.86 71.29 7 3 0 2320.87 69.19 7 3 0 2373.76 66.19 -7 3 0 2281.57 72.09 9 -3 0 520.05 19.00 9 -3 0 528.25 22.40 -9 -3 0 511.65 21.00 -9 3 0 519.35 21.90 9 3 0 508.05 19.10 9 3 0 498.65 17.70 -9 3 0 531.85 21.80 -9 3 0 519.75 18.90 -11 -3 0 870.71 32.40 11 -3 0 863.11 30.30 -11 -3 0 889.51 31.20 -11 -3 0 842.52 29.40 11 3 0 871.11 29.30 11 3 0 868.71 37.30 -11 3 0 880.81 31.30 -11 3 0 866.41 30.00 -11 3 0 869.01 33.10 11 3 0 856.01 29.00 -11 3 0 870.31 32.50 13 -3 0 20.50 5.50 -13 -3 0 13.90 3.00 -13 -3 0 18.00 3.50 13 -3 0 11.50 3.70 13 3 0 15.50 3.50 -13 3 0 17.20 4.30 -13 3 0 14.30 3.70 -13 3 0 11.90 3.60 13 3 0 14.60 4.60 -15 3 0 430.26 19.20 2 -4 0 2737.83 77.39 -2 -4 0 2578.94 75.79 2 -4 0 2673.93 79.99 -2 -4 0 2727.53 73.69 -2 -4 0 2700.23 80.49 -2 4 0 2714.53 77.19 2 4 0 2629.24 79.49 2 4 0 2662.43 75.89 -2 4 0 2702.43 80.89 2 4 0 2711.43 73.49 4 -4 0 8.60 2.50 4 -4 0 8.60 2.50 -4 -4 0 9.10 2.70 4 4 0 9.70 2.30 -4 4 0 8.50 2.80 4 4 0 18.40 3.70 6 -4 0 3174.98 87.09 6 -4 0 3162.78 93.89 -6 -4 0 3119.59 94.69 -6 -4 0 3193.28 92.09 -6 4 0 2970.00 95.19 -6 4 0 3576.74 100.49 6 4 0 3088.79 92.39 6 4 0 3060.29 92.29 8 -4 0 3891.91 113.29 8 -4 0 3847.52 106.59 -8 -4 0 3734.83 110.79 -8 -4 0 3764.52 112.59 -8 4 0 3811.32 115.69 8 4 0 3776.62 111.69 8 4 0 3705.73 109.59 -8 4 0 3930.61 112.39 -10 -4 0 1103.69 38.80 -10 -4 0 1105.19 39.00 10 -4 0 1092.19 35.40 10 4 0 1133.09 42.60 -10 4 0 1107.69 40.60 10 4 0 1039.90 36.10 -10 4 0 1117.09 39.90 -12 -4 0 286.07 14.90 12 -4 0 282.47 14.00 12 -4 0 300.27 17.70 -12 -4 0 281.97 16.00 -12 4 0 284.67 16.20 12 4 0 297.57 17.30 -12 4 0 284.47 15.50 12 4 0 280.07 13.30 14 -4 0 510.85 21.90 14 -4 0 580.04 38.30 14 4 0 464.95 19.00 -14 4 0 506.35 23.50 -14 4 0 469.35 22.30 -1 -5 0 2826.52 81.89 -1 -5 0 2962.50 81.69 1 -5 0 2953.00 83.59 -1 -5 0 2921.61 88.89 1 -5 0 2986.70 88.79 -1 5 0 2944.71 83.49 1 5 0 2805.62 87.89 1 5 0 2994.60 82.09 -1 5 0 2870.21 88.79 1 5 0 2934.81 81.49 -3 -5 0 35.80 5.20 -3 -5 0 36.30 3.60 3 -5 0 35.80 4.30 3 -5 0 40.70 5.60 3 5 0 36.00 3.70 3 5 0 32.80 4.90 -3 5 0 33.70 6.40 -3 5 0 42.90 4.40 -5 -5 0 1169.88 39.30 -5 -5 0 1252.27 43.90 5 -5 0 1256.67 41.70 5 5 0 1259.07 40.10 -5 5 0 1211.28 41.70 -5 5 0 1231.98 44.50 5 5 0 1234.08 41.60 7 -5 0 708.83 28.00 -7 -5 0 659.03 28.40 -7 -5 0 689.23 25.90 7 5 0 754.42 30.20 7 5 0 655.13 26.20 -7 5 0 708.13 27.20 -7 5 0 632.54 28.70 9 -5 0 1377.56 41.70 9 -5 0 1545.45 54.89 -9 -5 0 1468.45 48.60 -9 -5 0 1435.56 50.49 9 5 0 1416.76 47.30 9 5 0 1426.66 49.60 -9 5 0 1415.46 51.79 -9 5 0 1513.85 50.19 11 -5 0 24.60 5.50 -11 -5 0 29.80 5.40 -11 -5 0 35.60 6.30 11 -5 0 27.00 3.70 11 5 0 33.10 5.30 -11 5 0 38.20 6.30 -11 5 0 34.40 5.70 11 5 0 27.30 5.80 13 -5 0 4.90 5.60 -13 -5 0 -2.90 2.30 13 -5 0 1.50 1.70 -13 5 0 -2.90 3.10 13 5 0 -3.00 2.60 -13 5 0 -3.00 2.70 13 5 0 2.20 2.90 0 -6 0 7830.22 212.48 0 -6 0 7822.22 220.58 0 6 0 7705.63 212.18 0 6 0 7446.75 219.68 0 6 0 7736.13 210.48 2 -6 0 1291.57 46.00 -2 -6 0 1242.08 39.30 2 -6 0 1296.87 41.50 -2 -6 0 1287.07 46.80 -2 6 0 1289.37 47.00 2 6 0 1235.18 45.20 -2 6 0 1336.57 41.40 2 6 0 1406.56 44.60 2 6 0 1303.87 37.20 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6 0 -7 265.37 17.20 -4 0 7 168.48 12.90 -4 0 7 148.79 14.00 -4 0 7 169.58 13.20 -4 0 7 169.18 13.90 -2 0 7 1609.94 61.49 -2 0 7 1370.66 51.99 -2 0 7 1299.37 51.09 0 0 7 51.79 10.10 0 0 7 29.10 5.80 0 0 7 47.00 6.80 2 0 7 478.45 23.70 2 0 7 474.65 21.20 4 0 7 113.39 10.40 4 0 7 136.59 11.30 4 0 7 123.09 7.90 6 0 7 430.56 21.90 6 0 7 457.55 23.70 -11 -1 7 1165.48 63.89 -11 -1 7 1033.10 48.40 -11 1 7 989.90 46.80 -9 -1 7 1378.46 57.99 -9 -1 7 1323.67 52.39 9 -1 -7 1282.67 50.09 9 1 -7 1272.27 50.99 -9 1 7 1305.47 54.79 -7 -1 7 9.00 4.50 -7 -1 7 12.10 4.00 7 -1 -7 9.20 3.50 -7 1 7 20.70 6.60 7 1 -7 8.40 3.20 -7 1 7 8.20 3.30 -5 -1 7 320.47 20.90 -5 -1 7 344.57 20.40 -5 -1 7 317.97 18.80 -5 1 7 314.87 20.30 -5 1 7 337.47 19.00 5 1 -7 323.27 19.40 -5 1 7 330.87 20.90 -3 -1 7 3565.14 111.69 -3 -1 7 3502.35 110.59 -3 1 7 3486.55 110.59 -3 1 7 3337.77 110.19 -3 1 7 3729.43 112.59 3 1 -7 3542.15 131.09 -3 1 7 3619.94 110.39 -1 -1 7 945.11 50.09 -1 -1 7 1110.99 43.00 -1 -1 7 1164.68 45.70 -1 1 7 1119.19 43.80 -1 1 7 1163.38 44.10 1 1 -7 1089.29 42.90 -1 1 7 1128.59 41.90 1 -1 7 49.99 7.00 1 -1 7 53.79 6.80 1 1 7 46.70 6.50 -1 1 -7 42.20 6.50 1 1 7 43.40 6.70 3 -1 7 790.42 33.50 3 -1 7 788.62 29.90 3 1 7 804.92 33.50 3 1 7 800.22 29.20 5 -1 7 1577.44 46.10 5 -1 7 1450.35 67.29 5 1 7 1413.96 57.19 5 1 7 1369.96 45.80 5 1 7 1554.24 53.29 -10 -2 7 154.98 17.20 -10 -2 7 163.28 13.90 10 -2 -7 152.98 13.00 10 2 -7 143.79 13.30 -10 2 7 150.98 16.10 -8 -2 7 3.50 5.00 8 -2 -7 -2.20 1.90 -8 2 7 2.50 3.20 8 2 -7 2.20 3.00 -6 -2 7 8.70 4.60 -6 -2 7 11.50 3.80 -6 -2 7 5.00 4.40 -6 2 7 20.50 6.10 6 2 -7 6.40 3.30 -6 2 7 12.00 4.10 -6 2 7 12.60 5.50 -4 -2 7 202.78 16.00 -4 -2 7 201.88 14.50 -4 2 7 189.88 13.50 4 2 -7 192.88 14.50 -4 2 7 190.38 15.30 -4 2 7 174.38 14.50 4 2 -7 155.78 15.30 -2 -2 7 200.38 14.50 -2 -2 7 182.08 14.60 -2 2 7 207.98 14.90 2 2 -7 211.68 24.50 -2 2 7 208.38 14.80 -2 2 7 205.78 15.30 0 -2 7 70.49 8.40 0 2 7 51.29 7.40 0 2 -7 76.29 9.00 0 2 7 69.69 8.60 2 -2 7 101.69 9.70 2 -2 7 100.89 9.20 -2 2 -7 94.69 9.20 2 2 7 101.49 8.80 2 2 7 100.79 9.80 4 -2 7 796.92 47.90 4 -2 7 964.60 34.10 4 2 7 995.80 32.40 4 2 7 935.91 37.20 4 2 7 937.61 31.60 -9 -3 7 937.21 46.40 -9 -3 7 989.00 41.00 -9 3 7 992.60 45.10 9 3 -7 1011.20 43.10 -7 -3 7 188.88 16.50 -7 -3 7 177.28 13.90 -7 3 7 186.08 16.40 7 3 -7 191.98 15.30 -5 -3 7 661.93 29.90 -5 -3 7 653.73 32.90 -5 3 7 664.43 28.70 5 3 -7 620.44 29.90 -5 3 7 633.24 31.80 -5 3 7 609.34 31.00 -3 -3 7 2445.86 81.79 -3 -3 7 2270.27 77.89 -3 3 7 2345.97 80.89 3 3 -7 2401.56 83.29 3 3 -7 2394.16 79.09 -3 3 7 2465.25 79.09 -3 3 7 2324.87 79.39 -1 -3 7 348.87 20.30 -1 -3 7 318.27 18.90 -1 3 7 303.77 18.20 -1 3 7 356.96 20.60 1 3 -7 343.67 21.00 1 -3 7 16.00 4.70 1 -3 7 21.80 5.00 1 3 7 28.20 6.20 1 3 7 20.30 4.80 1 3 7 20.90 4.60 -1 3 -7 23.20 4.40 3 -3 7 1280.47 45.50 3 3 7 1299.87 42.90 3 3 7 1269.87 43.40 3 3 7 1240.08 49.10 3 3 7 1316.77 47.20 -3 3 -7 1193.78 44.90 -8 -4 7 16.80 6.40 -8 4 7 14.70 6.30 8 4 -7 15.50 5.10 -6 -4 7 72.59 8.30 -6 4 7 77.19 11.50 -6 4 7 52.19 8.70 6 4 -7 65.59 13.00 -4 -4 7 140.89 11.80 -4 -4 7 135.79 13.20 -4 4 7 109.79 12.10 4 4 -7 118.09 11.20 -4 4 7 129.19 13.00 -4 4 7 171.78 17.70 -2 -4 7 613.14 29.90 -2 -4 7 571.24 27.10 -2 4 7 614.94 28.80 -2 4 7 519.55 27.50 -2 4 7 585.34 29.20 0 -4 7 2.10 2.20 0 -4 7 0.00 2.80 0 4 7 1.80 3.40 0 4 -7 5.60 4.70 0 4 7 3.40 3.80 0 4 7 0.70 1.90 0 4 7 3.40 2.30 2 -4 7 221.88 15.30 2 4 7 215.58 13.90 2 4 7 205.98 13.30 2 4 7 209.88 14.50 2 4 7 246.58 17.00 -2 4 -7 192.78 15.50 -5 -5 7 112.39 13.00 -5 -5 7 117.79 10.00 5 5 -7 79.19 11.30 -3 -5 7 2194.38 77.79 -3 5 7 2298.87 81.39 3 5 -7 2501.65 81.39 -3 5 7 2636.64 86.69 -1 -5 7 1038.70 42.00 -1 -5 7 1119.59 45.70 -1 5 7 1189.08 45.30 -1 5 7 1087.19 40.70 -1 5 7 1053.19 43.10 -6 0 8 971.80 42.90 -4 0 8 415.46 24.50 -4 0 8 465.55 35.80 -2 0 8 221.28 16.20 -2 0 8 235.78 24.30 0 0 8 800.02 33.80 0 0 8 827.32 36.60 -7 -1 8 6.10 3.80 -7 -1 8 0.20 3.70 7 1 -8 2.50 3.30 -7 1 8 9.20 4.60 -5 -1 8 472.15 29.70 -5 -1 8 456.45 27.90 -5 1 8 446.86 26.20 -5 1 8 472.65 26.60 -3 -1 8 3.20 2.90 -3 -1 8 3.60 3.00 -3 1 8 0.20 3.60 -3 1 8 0.00 3.20 -1 -1 8 191.68 14.80 -1 -1 8 194.88 15.10 -1 1 8 195.08 14.70 -1 1 8 206.68 16.90 1 -1 8 377.06 20.20 1 -1 8 374.36 22.00 1 1 8 388.06 20.00 1 1 8 407.36 22.50 -4 -2 8 1148.09 49.00 -4 -2 8 1295.17 52.89 -4 2 8 1118.39 48.10 -4 2 8 1132.99 47.30 -2 -2 8 54.69 8.10 -2 -2 8 52.19 8.00 -2 2 8 65.79 8.80 -2 2 8 60.09 9.20 0 -2 8 87.79 9.90 0 -2 8 91.99 9.90 0 2 8 97.69 10.30 0 2 8 94.89 10.50 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 14671 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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_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 Fe1 Fe 0.500000 0.500000 0.500000 0.0110(2) Uani 1 4 d S T P . . Cl3 Cl 0.500000 1.000000 0.000000 0.0145(3) Uani 1 4 d S T P . . Cl2 Cl 0.36989(6) 0.500000 0.16382(12) 0.0169(2) Uani 1 2 d S T P . . O1 O 0.59908(13) 0.7044(2) 0.3762(3) 0.0154(3) Uani 1 1 d . . . . . H1A H 0.568876 0.733337 0.233022 0.023 Uiso 1 1 d GR . . . . H1B H 0.670178 0.661497 0.380142 0.023 Uiso 1 1 d GR . . . . O2 O 0.67652(19) 1.000000 0.6529(4) 0.0168(4) Uani 1 2 d S T P . . H2A H 0.669419 0.887589 0.588901 0.025 Uiso 0.5 1 d G . . . . H2B H 0.749717 1.025753 0.697863 0.025 Uiso 0.5 1 d G . . . . 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 Fe1 0.0127(3) 0.0101(3) 0.0096(3) 0.000 0.0006(2) 0.000 Cl3 0.0185(5) 0.0126(5) 0.0120(4) 0.000 0.0019(3) 0.000 Cl2 0.0181(4) 0.0190(4) 0.0117(4) 0.000 -0.0025(2) 0.000 O1 0.0171(7) 0.0141(7) 0.0144(7) 0.0023(5) 0.0015(5) -0.0011(5) O2 0.0156(10) 0.0172(10) 0.0173(10) 0.000 0.0024(8) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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' O O 0.0106 0.0060 '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 Cl2 Fe1 Cl2 180.0 . 5_666 ? O1 Fe1 Cl2 88.78(4) 5_666 . ? O1 Fe1 Cl2 91.22(4) 5_666 5_666 ? O1 Fe1 Cl2 88.78(4) . 5_666 ? O1 Fe1 Cl2 91.22(4) . . ? O1 Fe1 Cl2 91.22(4) 6_565 . ? O1 Fe1 Cl2 88.78(4) 6_565 5_666 ? O1 Fe1 Cl2 91.22(4) 2_656 5_666 ? O1 Fe1 Cl2 88.78(4) 2_656 . ? O1 Fe1 O1 180.0 5_666 . ? O1 Fe1 O1 91.88(9) 2_656 . ? O1 Fe1 O1 88.12(9) 5_666 2_656 ? O1 Fe1 O1 180.0 6_565 2_656 ? O1 Fe1 O1 91.88(9) 5_666 6_565 ? O1 Fe1 O1 88.12(9) 6_565 . ? Fe1 O1 H1A 110.2 . . ? Fe1 O1 H1B 110.1 . . ? H1A O1 H1B 108.7 . . ? H2A O2 H2A 129.2 . 6_575 ? H2A O2 H2B 109.5 6_575 6_575 ? H2A O2 H2B 109.5 . . ? H2A O2 H2B 87.7 . 6_575 ? H2B O2 H2A 87.7 . 6_575 ? H2B O2 H2B 23.9 . 6_575 ? 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 Fe1 Cl2 2.2817(7) 5_666 ? Fe1 Cl2 2.2816(7) . ? Fe1 O1 2.0552(15) 2_656 ? Fe1 O1 2.0552(15) 6_565 ? Fe1 O1 2.0552(15) 5_666 ? Fe1 O1 2.0552(15) . ? O1 H1A 0.8815 . ? O1 H1B 0.8812 . ? O2 H2A 0.87(5) 6_575 ? O2 H2A 0.8699 . ? O2 H2B 0.87(2) 6_575 ? O2 H2B 0.8700 . ?