data_2003355 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 623 _journal_page_last 625 _publ_section_title ; Tetrakis(acetonitrile)copper(I) Hexafluorophosphate(V) Acetonitrile Solvate (1/1) ; _chemical_formula_moiety '(C8 H12 Cu1 N4 1+), (F6 P1 1-), C2 H3 N1' _chemical_formula_sum 'C10 H15 Cu1 F6 N5 P1' _chemical_formula_weight 413.77 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z _symmetry_space_group_name_H-M 'P 21 21 21' _cell_length_a 8.563(3) _cell_length_b 21.871(1) _cell_length_c 27.728(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5192.9(2.7) _cell_formula_units_Z 12 _exptl_crystal_density_diffrn 1.587 _exptl_crystal_density_meas 1.59 _exptl_crystal_density_method 'flotation' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 250 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_absorpt_coefficient_mu 1.38 _cell_measurement_temperature 150 _exptl_crystal_description 'air sensitive needles' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_colour 'colourless' _chemical_compound_source ? _diffrn_measurement_device ; Enraf-Nonius FAST area detector diffractometer ; _diffrn_measurement_method \w _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number '21 901' _reflns_number_total 8033 _reflns_number_observed 5927 _reflns_observed_criterion F>4\s(F) _diffrn_reflns_av_R_equivalents 0.049 _diffrn_reflns_theta_max 50.2 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 30 _diffrn_standards_number No _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0539 _refine_ls_wR_factor_obs 0.0678 _refine_ls_wR_factor_all ? _refine_ls_goodness_of_fit_obs 1.09 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 5914 _refine_ls_number_parameters 397 _refine_ls_hydrogen_treatment 'H atoms not located' _refine_ls_weighting_scheme 'w = 1/[\s^2^(F) + 0.0015F^2^]' _refine_ls_shift/esd_max 0.2 _refine_diff_density_max 1.42 _refine_diff_density_min -0.94 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C ? SHELX76 ? ? H ? SHELX76 ? ? N ? SHELX76 ? ? P ? SHELX76 ? ? F ? SHELX76 ? ? Cu ? 'International Tables for X-ray Crystallography (1974, Vol. IV)' 0.263 ; ORTEPII (Johnson, 1976), PLUTO (Motherwell & Clegg, 1978) ; 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 Cu1 . 0.5062(1) 0.40481(4) 0.77393(3) 0.0250(5) Cu2 . -0.0215(1) 0.25693(4) 0.42823(3) 0.0252(5) Cu3 . -0.0143(1) 0.42195(4) 1.05264(3) 0.0273(5) P1 . 0.0147(3) 0.0797(1) 0.6509(1) 0.0259(12) P2 . 0.0206(3) 0.2367(1) 0.8563(1) 0.0279(12) P3 . -0.0315(2) 0.4110(1) 0.6316(1) 0.0280(12) F11 . 0.1414(6) 0.0343(3) 0.6679(3) 0.109(6) F12 . -0.1169(5) 0.0365(3) 0.6734(2) 0.058(4) F13 . 0.1454(6) 0.1212(3) 0.6270(3) 0.072(5) F14 . 0.0222(12) 0.1161(4) 0.6980(3) 0.140(7) F15 . 0.0040(10) 0.0428(4) 0.6014(2) 0.115(6) F16 . -0.1162(6) 0.1243(3) 0.6314(3) 0.089(5) F21 . 0.1494(5) 0.2786(2) 0.8326(2) 0.051(4) F22 . -0.1095(6) 0.1959(3) 0.8814(2) 0.067(4) F23 . -0.0679(8) 0.2341(4) 0.8077(2) 0.121(6) F24 . 0.1102(7) 0.2405(4) 0.9056(2) 0.108(6) F25 . 0.1202(8) 0.1790(3) 0.8440(4) 0.112(6) F26 . -0.0755(7) 0.2962(3) 0.8714(3) 0.087(5) F31 . 0.0629(5) 0.3552(2) 0.6548(2) 0.049(3) F32 . -0.1598(7) 0.4040(4) 0.6714(3) 0.109(6) F33 . -0.1310(5) 0.4660(2) 0.6091(2) 0.045(3) F34 . -0.1311(10) 0.3651(3) 0.6012(3) 0.121(7) F35 . 0.0575(7) 0.4567(3) 0.6645(3) 0.089(5) F36 . 0.0853(8) 0.4159(4) 0.5900(2) 0.120(6) N11 . 0.5954(7) 0.4787(3) 0.7401(2) 0.0272(16) N12 . 0.6023(7) 0.3304(3) 0.7427(2) 0.0247(15) N13 . 0.5998(7) 0.4074(3) 0.8401(2) 0.0254(15) N14 . 0.2764(7) 0.4047(3) 0.7738(2) 0.0274(16) N21 . 0.2115(7) 0.2599(3) 0.4306(2) 0.0262(15) N22 . -0.1078(7) 0.2576(3) 0.3612(2) 0.0249(15) N23 . -0.1203(7) 0.3269(3) 0.4636(2) 0.0256(16) N24 . -0.1054(7) 0.1811(3) 0.4606(2) 0.0231(15) N31 . 0.0353(7) 0.4987(3) 1.0890(2) 0.0322(17) N32 . 0.0941(6) 0.4183(3) 0.9891(2) 0.0263(15) N33 . 0.0265(7) 0.3475(3) 1.0937(2) 0.0353(17) N34 . -0.2503(7) 0.4213(3) 1.0457(2) 0.0281(16) C11 . 0.6631(9) 0.5155(4) 0.7206(3) 0.0290(20) C12 . 0.7538(10) 0.5630(4) 0.6957(3) 0.0428(25) C13 . 0.6771(8) 0.2958(3) 0.7251(3) 0.0220(18) C14 . 0.7784(9) 0.2496(4) 0.7007(3) 0.0322(20) C15 . 0.6681(8) 0.4099(4) 0.8745(3) 0.0211(17) C16 . 0.7599(8) 0.4130(4) 0.9192(3) 0.0316(21) C17 . 0.1437(8) 0.4053(4) 0.7762(3) 0.0227(18) C18 . -0.0287(9) 0.4047(4) 0.7825(3) 0.0335(20) C21 . 0.3424(8) 0.2595(3) 0.4311(3) 0.0231(18) C22 . 0.5136(9) 0.2576(3) 0.4312(2) 0.0291(18) C23 . -0.1697(8) 0.2588(4) 0.3252(3) 0.0230(17) C24 . -0.2475(9) 0.2605(4) 0.2773(3) 0.0405(23) C25 . -0.1855(8) 0.3668(4) 0.4804(3) 0.0242(18) C26 . -0.2686(9) 0.4192(4) 0.5010(3) 0.0343(22) C27 . -0.1599(8) 0.1413(3) 0.4794(3) 0.0211(18) C28 . -0.2334(9) 0.0901(4) 0.5068(3) 0.0364(22) C31 . 0.0442(8) 0.5406(4) 1.1130(3) 0.0301(20) C32 . 0.0554(9) 0.5972(4) 1.1427(3) 0.0372(22) C33 . 0.1478(8) 0.4148(3) 0.9520(3) 0.0239(18) C34 . 0.2148(9) 0.4106(4) 0.9032(3) 0.0328(21) C35 . 0.0260(9) 0.3055(3) 1.1170(3) 0.0267(18) C36 . 0.0310(9) 0.2510(4) 1.1470(3) 0.0369(21) C37 . -0.3771(9) 0.4240(4) 1.0491(3) 0.0310(21) C38 . -0.5554(9) 0.4282(4) 1.0533(3) 0.0321(20) N41S . 0.0115(8) 0.4833(3) 0.4332(2) 0.0423(18) N42S . 0.0609(8) 0.3543(3) 0.2408(3) 0.0425(20) N43S . 0.4704(9) 0.3241(3) 0.9621(3) 0.0489(20) C41S . 0.0102(9) 0.4585(4) 0.3977(3) 0.0334(19) C42S . 0.0136(10) 0.4264(4) 0.3509(3) 0.0413(21) C43S . 0.1529(9) 0.3849(4) 0.2249(3) 0.0359(22) C44S . 0.2782(11) 0.4258(5) 0.2047(4) 0.0548(28) C45S . 0.4032(9) 0.2863(4) 0.9804(3) 0.0370(22) C46S . 0.3225(11) 0.2345(5) 1.0051(4) 0.0588(29) 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 Cu1 0.0238(5) -0.0016(5) -0.0019(4) 0.0282(5) -0.0005(4) 0.0229(5) Cu2 0.0261(5) -0.0008(4) -0.0005(4) 0.0251(5) 0.0002(4) 0.0245(5) Cu3 0.0280(5) 0.0009(5) -0.0005(4) 0.0268(5) -0.0003(4) 0.0270(5) P1 0.0238(12) -0.0003(10) -0.0007(10) 0.0225(11) 0.0014(9) 0.0314(12) P2 0.0297(13) 0.0027(11) 0.0009(9) 0.0243(12) -0.0017(9) 0.0297(12) P3 0.0321(13) -0.0021(10) 0.0022(10) 0.0228(12) 0.0000(9) 0.0292(12) F11 0.0277(33) 0.0010(31) -0.0112(41) 0.0866(54) 0.1080(60) 0.2132(88) F12 0.0345(30) 0.0044(26) 0.0129(28) 0.0523(40) 0.0284(36) 0.0869(47) F13 0.0320(32) -0.0067(27) 0.0049(33) 0.0668(45) 0.0514(42) 0.1160(58) F14 0.2084(90) -0.0617(70) -0.0015(66) 0.1250(69) -0.0595(52) 0.0858(54) F15 0.1525(68) -0.0316(62) 0.0302(54) 0.1253(63) -0.0481(45) 0.0675(44) F16 0.0348(34) 0.0123(30) 0.0219(38) 0.0728(48) 0.0683(49) 0.1587(75) F21 0.0437(32) -0.0072(25) 0.0206(26) 0.0536(38) 0.0093(30) 0.0548(37) F22 0.0662(39) -0.0139(30) 0.0098(34) 0.0465(39) 0.0211(37) 0.0874(51) F23 0.1078(54) -0.0760(59) -0.0246(36) 0.2043(93) -0.0079(53) 0.0504(43) F24 0.0890(47) -0.0127(54) -0.0284(35) 0.1806(86) 0.0255(55) 0.0552(44) F25 0.0921(53) 0.0285(36) 0.0444(54) 0.0369(40) -0.0063(53) 0.2073(93) F26 0.0762(43) 0.0154(31) 0.0492(43) 0.0384(37) 0.0003(41) 0.1461(67) F31 0.0531(34) 0.0092(24) -0.0127(26) 0.0303(30) 0.0094(28) 0.0620(37) F32 0.0575(39) 0.0257(45) 0.0385(40) 0.1486(73) 0.0647(60) 0.1195(63) F33 0.0470(32) 0.0003(24) -0.0060(25) 0.0309(31) 0.0043(28) 0.0572(38) F34 0.1619(72) 0.0281(44) -0.1104(61) 0.0526(46) -0.0332(49) 0.1490(77) F35 0.1061(51) 0.0069(34) -0.0704(45) 0.0396(36) -0.0261(40) 0.1226(59) F36 0.1064(53) 0.0829(54) 0.0678(42) 0.1752(84) 0.0709(57) 0.0794(53)