data_2003703 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1254 _journal_page_last 1258 _publ_section_title ; Two Anionic Indium(III)--Thiocyanate Complexes with Potassium-Centred Complex Cations ; _chemical_formula_sum 'C36 H44 In K N8 O6 S4' _chemical_formula_weight 966.95 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 8.941(2) _cell_length_b 9.682(2) _cell_length_c 13.113(3) _cell_angle_alpha 87.25(3) _cell_angle_beta 72.33(2) _cell_angle_gamma 89.05(2) _cell_volume 1080.3(4) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 1.486 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 30 _cell_measurement_theta_min 11.00 _cell_measurement_theta_max 12.48 _exptl_absorpt_coefficient_mu 0.889 _cell_measurement_temperature 160(2) _exptl_crystal_description block _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.31 _exptl_crystal_colour colourless _chemical_compound_source ? _diffrn_measurement_device 'Stoe-Siemens' _diffrn_measurement_method '\w/\q' _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.650 _exptl_absorpt_correction_T_max 0.699 _diffrn_reflns_number 5356 _reflns_number_total 3797 _reflns_number_observed 3391 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0215 _diffrn_reflns_theta_max 24.99 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number 5 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 2 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0207 _refine_ls_wR_factor_obs 0.0508 _refine_ls_wR_factor_all 0.0674 _refine_ls_goodness_of_fit_obs 1.071 _refine_ls_goodness_of_fit_all 1.060 _refine_ls_number_reflns 3789 _refine_ls_number_parameters 256 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0267P)^2^ + 0.3311P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max -0.001 _refine_diff_density_max .254 _refine_diff_density_min -.597 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0033 .0016 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0000 .0000 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0061 .0033 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0106 .0060 'S' 'S' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .1246 .1234 'K' 'K' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .2009 .2494 'In' 'In' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -.7276 1.3 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv In 1 0 0 0 0.01819(6) N1 1 0.0044(2) 0.0034(2) 0.16611(13) 0.0288(4) C1 1 0.0342(2) 0.0337(2) 0.2422(2) 0.0237(4) S1 1 0.07322(6) 0.07167(6) 0.35059(4) 0.03416(13) N2 1 0.0723(2) 0.2156(2) -0.02246(14) 0.0279(4) C2 1 0.1297(2) 0.3132(2) -0.00205(14) 0.0212(4) S2 1 0.21006(6) 0.45002(5) 0.02391(4) 0.03139(12) N3 1 0.2550(2) -0.0657(2) -0.04980(13) 0.0224(3) C3 1 0.2946(2) -0.1890(2) -0.0145(2) 0.0302(4) H3 1 0.2143(2) -0.2466(2) 0.0308(2) 0.036 C4 1 0.4483(2) -0.2353(2) -0.0418(2) 0.0343(5) H4 1 0.4730(2) -0.3232(2) -0.0157(2) 0.041 C5 1 0.5649(2) -0.1520(2) -0.1074(2) 0.0307(4) H5 1 0.6713(2) -0.1817(2) -0.1274(2) 0.037 C6 1 0.5252(2) -0.0247(2) -0.1439(2) 0.0290(4) H6 1 0.6038(2) 0.0343(2) -0.1893(2) 0.035 C7 1 0.3695(2) 0.0156(2) -0.11340(15) 0.0246(4) H7 1 0.3425(2) 0.1035(2) -0.13815(15) 0.030 N4 1 0.4409(3) 0.6839(3) 0.2753(2) 0.0620(6) C8 1 0.3308(3) 0.7371(3) 0.3563(2) 0.0508(6) H8 1 0.3510(3) 0.8240(3) 0.3802(2) 0.061 C9 1 0.1908(3) 0.6748(3) 0.4071(2) 0.0542(7) H9 1 0.1162(3) 0.7161(3) 0.4655(2) 0.065 C10 1 0.1609(3) 0.5507(3) 0.3713(2) 0.0612(8) H10 1 0.0640(3) 0.5046(3) 0.4042(2) 0.073 C11 1 0.2716(3) 0.4941(3) 0.2881(2) 0.0516(6) H11 1 0.2537(3) 0.4078(3) 0.2624(2) 0.062 C12 1 0.4073(3) 0.5632(3) 0.2429(2) 0.0546(7) H12 1 0.4834(3) 0.5234(3) 0.1844(2) 0.065 K 1 0.5000 0.5000 0.5000 0.02977(14) O1 1 0.3375(2) 0.65825(15) 0.67191(12) 0.0312(3) C13 1 0.1789(2) 0.6178(2) 0.7264(2) 0.0363(5) H13A 1 0.1096(2) 0.6493(2) 0.6836(2) 0.054 H13B 1 0.1422(2) 0.6607(2) 0.7968(2) 0.054 C14 1 0.1729(3) 0.4643(2) 0.7417(2) 0.0352(5) H14A 1 0.2453(3) 0.4327(2) 0.7821(2) 0.053 H14B 1 0.0653(3) 0.4349(2) 0.7833(2) 0.053 O2 1 0.2173(2) 0.40402(14) 0.63920(11) 0.0294(3) C15 1 0.2043(3) 0.2573(2) 0.6513(2) 0.0357(5) H15A 1 0.0942(3) 0.2308(2) 0.6892(2) 0.054 H15B 1 0.2711(3) 0.2205(2) 0.6943(2) 0.054 C16 1 0.2556(2) 0.1977(2) 0.5424(2) 0.0349(5) H16A 1 0.2337(2) 0.0973(2) 0.5488(2) 0.052 H16B 1 0.1970(2) 0.2424(2) 0.4967(2) 0.052 O3 1 0.4198(2) 0.22124(15) 0.49545(12) 0.0305(3) C17 1 0.4771(3) 0.1617(2) 0.3937(2) 0.0369(5) H17A 1 0.4179(3) 0.1988(2) 0.3456(2) 0.055 H17B 1 0.4631(3) 0.0601(2) 0.4018(2) 0.055 C18 1 0.6478(2) 0.1960(2) 0.3466(2) 0.0348(5) H18A 1 0.7060(2) 0.1639(2) 0.3966(2) 0.052 H18B 1 0.6921(2) 0.1492(2) 0.2784(2) 0.052 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 In 0.01905(10) -0.00107(6) -0.00604(7) 0.01551(10) -0.00434(7) 0.02046(10) N1 0.0323(9) -0.0041(7) -0.0085(7) 0.0309(9) -0.0031(7) 0.0234(9) C1 0.0190(9) -0.0005(7) -0.0028(7) 0.0247(9) -0.0027(8) 0.0251(10) S1 0.0307(3) -0.0008(2) -0.0115(2) 0.0480(3) -0.0129(2) 0.0268(3) N2 0.0276(8) -0.0024(7) -0.0091(7) 0.0187(8) -0.0032(7) 0.0371(10) C2 0.0190(9) 0.0037(7) -0.0028(7) 0.0217(10) -0.0009(7) 0.0208(9) S2 0.0303(3) -0.0027(2) -0.0128(2) 0.0237(3) -0.0114(2) 0.0425(3) N3 0.0224(8) 0.0006(6) -0.0083(6) 0.0212(8) -0.0066(6) 0.0251(8) C3 0.0250(10) -0.0019(7) -0.0088(9) 0.0218(10) 0.0003(8) 0.0428(12) C4 0.0284(10) 0.0032(8) -0.0134(9) 0.0250(10) -0.0030(9) 0.0505(13) C5 0.0223(9) 0.0037(8) -0.0078(8) 0.0347(11) -0.0122(9) 0.0353(11) C6 0.0260(10) -0.0038(8) -0.0034(8) 0.0340(11) -0.0054(8) 0.0247(10) C7 0.0277(10) -0.0009(7) -0.0054(8) 0.0238(9) -0.0031(7) 0.0213(9) N4 0.0533(14) -0.0162(12) -0.0071(12) 0.067(2) -0.0069(13) 0.060(2) C8 0.066(2) 0.0002(12) -0.0253(14) 0.0354(13) -0.0054(11) 0.056(2) C9 0.0433(14) 0.0109(13) -0.0124(12) 0.069(2) -0.0212(14) 0.050(2) C10 0.0453(15) -0.0218(14) -0.0090(13) 0.082(2) -0.011(2) 0.054(2) C11 0.064(2) -0.0039(13) -0.0245(13) 0.0490(15) -0.0135(12) 0.048(2) C12 0.0484(15) 0.0055(13) -0.0104(12) 0.071(2) -0.0183(13) 0.0437(15) K 0.0291(3) -0.0046(2) 0.0031(2) 0.0244(3) -0.0082(2) 0.0288(3) O1 0.0266(7) -0.0008(6) -0.0007(6) 0.0309(8) -0.0089(6) 0.0314(8) C13 0.0282(11) -0.0011(9) 0.0034(9) 0.0408(12) -0.0134(10) 0.0328(12) C14 0.0353(11) -0.0047(9) 0.0038(8) 0.0404(12) -0.0047(9) 0.0221(10) O2 0.0322(7) -0.0046(6) 0.0004(6) 0.0272(7) -0.0025(6) 0.0233(7) C15 0.0349(11) -0.0084(9) -0.0003(9) 0.0282(11) 0.0015(9) 0.0368(12) C16 0.0292(11) -0.0091(8) -0.0047(9) 0.0306(11) -0.0057(9) 0.0415(13) O3 0.0277(7) -0.0049(6) -0.0058(6) 0.0294(7) -0.0089(6) 0.0331(8) C17 0.0363(11) -0.0041(9) -0.0058(10) 0.0326(11) -0.0192(10) 0.0399(13) C18 0.0334(11) 0.0005(9) -0.0033(9) 0.0294(11) -0.0167(9) 0.0381(12)