data_2003256 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 489 _journal_page_last 491 _publ_section_title ; 1-Diphenylmethylene-4-(triphenylmethyl)cyclohexa-2,5-diene Benzene Solvate ; _chemical_formula_moiety 'C38 H30 , C6 H6' _chemical_formula_sum 'C44 H36' _chemical_formula_weight 564.73 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 10.555(3) _cell_length_b 12.680(3) _cell_length_c 13.675(4) _cell_angle_alpha 62.42(2) _cell_angle_beta 87.01(2) _cell_angle_gamma 85.63(2) _cell_volume 1617.2(8) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.160 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 12 _cell_measurement_theta_max 12.5 _exptl_absorpt_coefficient_mu 0.065 _cell_measurement_temperature 193(2) _exptl_crystal_description 'parallelepiped' _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.4 _exptl_crystal_colour 'light yellow' _chemical_compound_source ? _diffrn_measurement_device 'Syntex P2~1~' _diffrn_measurement_method '\q/2\q' _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 5197 _reflns_number_total 4882 _reflns_number_observed 3251 _reflns_observed_criterion I>2\s(I) _diffrn_reflns_av_R_equivalents 0.0516 _diffrn_reflns_theta_max 24.05 _diffrn_reflns_limit_h_min -2 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number 2 _diffrn_standards_interval_count 98 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 1.1 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0525 _refine_ls_wR_factor_obs 0.1291 _refine_ls_wR_factor_all 0.1790 _refine_ls_goodness_of_fit_obs 0.988 _refine_ls_goodness_of_fit_all 1.038 _refine_ls_number_reflns 4871 _refine_ls_number_parameters 541 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0976P)^2^ + 0.4246P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max -0.199 _refine_diff_density_max 0.269 _refine_diff_density_min -0.280 _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' 0.0033 0.001 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 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 C1 1 -0.3106(3) -0.2543(2) 0.0643(2) 0.0326(6) C2 1 -0.1935(3) -0.2699(2) 0.1337(2) 0.0337(6) C3 1 -0.1846(3) -0.2002(3) 0.1874(2) 0.0431(7) C4 1 -0.0852(3) -0.2190(3) 0.2567(3) 0.0521(9) C5 1 0.0079(3) -0.3072(3) 0.2754(3) 0.0577(10) C6 1 0.0014(3) -0.3776(3) 0.2244(3) 0.0533(9) C7 1 -0.0984(3) -0.3604(3) 0.1549(2) 0.0445(8) C8 1 -0.4154(3) -0.3173(2) 0.1507(2) 0.0319(6) C9 1 -0.3991(3) -0.4406(2) 0.2185(2) 0.0377(7) C10 1 -0.4870(3) -0.5027(3) 0.2990(2) 0.0426(8) C11 1 -0.5950(3) -0.4434(3) 0.3150(2) 0.0462(8) C12 1 -0.6134(3) -0.3220(3) 0.2506(2) 0.0449(8) C13 1 -0.5242(3) -0.2601(3) 0.1699(2) 0.0383(7) C14 1 -0.2884(3) -0.3081(2) -0.0158(2) 0.0339(7) C15 1 -0.3860(3) -0.3611(2) -0.0386(2) 0.0405(7) C16 1 -0.3696(4) -0.4037(3) -0.1157(3) 0.0494(8) C17 1 -0.2562(4) -0.3959(3) -0.1702(3) 0.0544(9) C18 1 -0.1588(4) -0.3416(3) -0.1519(3) 0.0518(8) C19 1 -0.1752(3) -0.2964(3) -0.0762(2) 0.0422(7) C20 1 -0.3479(3) -0.1162(2) -0.0110(2) 0.0337(7) C21 1 -0.4568(3) -0.0985(2) -0.0847(2) 0.0342(7) C22 1 -0.4565(3) -0.0273(2) -0.1934(2) 0.0355(7) C23 1 -0.3471(2) 0.0400(2) -0.2536(2) 0.0331(6) C24 1 -0.2385(3) 0.0222(2) -0.1855(2) 0.0348(7) C25 1 -0.2381(3) -0.0475(2) -0.0764(2) 0.0362(7) C26 1 -0.3477(3) 0.1151(2) -0.3653(2) 0.0348(7) C27 1 -0.4634(3) 0.1464(2) -0.4329(2) 0.0359(7) C28 1 -0.5763(3) 0.1903(3) -0.4052(3) 0.0478(8) C29 1 -0.6818(3) 0.2200(3) -0.4704(3) 0.0585(10) C30 1 -0.6758(3) 0.2055(3) -0.5652(3) 0.0545(9) C31 1 -0.5639(3) 0.1658(3) -0.5959(3) 0.0477(8) C32 1 -0.4585(3) 0.1368(3) -0.5303(2) 0.0415(7) C33 1 -0.2325(3) 0.1731(2) -0.4282(2) 0.0357(7) C34 1 -0.2375(3) 0.2970(3) -0.4935(2) 0.0410(7) C35 1 -0.1335(3) 0.3534(3) -0.5561(2) 0.0496(8) C36 1 -0.0240(3) 0.2880(3) -0.5570(3) 0.0534(9) C37 1 -0.0170(3) 0.1647(3) -0.4944(3) 0.0541(9) C38 1 -0.1209(3) 0.1082(3) -0.4302(2) 0.0445(8) C1S 1 -0.1602(8) 0.1440(8) 0.2444(8) 0.149(3) C2S 1 -0.1369(9) 0.1050(6) 0.1644(15) 0.180(6) C3S 1 -0.1713(6) 0.1783(6) 0.0572(8) 0.112(2) C4S 1 -0.2240(5) 0.2821(5) 0.0336(4) 0.0844(13) C5S 1 -0.2451(6) 0.3185(5) 0.1108(4) 0.101(2) C6S 1 -0.2134(6) 0.2488(6) 0.2170(5) 0.107(2) H3 1 -0.2533(29) -0.1417(26) 0.1791(23) 0.043(8) H4 1 -0.0865(31) -0.1659(31) 0.2925(28) 0.064(10) H5 1 0.0770(30) -0.3245(26) 0.3224(24) 0.046(8) H6 1 0.0703(34) -0.4408(31) 0.2329(27) 0.064(10) H7 1 -0.1028(29) -0.4123(28) 0.1226(25) 0.054(9) H9 1 -0.3233(27) -0.4800(24) 0.2064(21) 0.034(7) H10 1 -0.4737(28) -0.5880(30) 0.3439(26) 0.052(9) H11 1 -0.6574(28) -0.4834(26) 0.3694(25) 0.044(8) H12 1 -0.6929(29) -0.2764(25) 0.2590(23) 0.044(8) H13 1 -0.5410(25) -0.1749(27) 0.1282(22) 0.037(7) H15 1 -0.4677(27) -0.3648(23) -0.0011(22) 0.032(7) H16 1 -0.4428(34) -0.4370(32) -0.1271(29) 0.071(11) H17 1 -0.2420(32) -0.4294(31) -0.2231(30) 0.071(10) H18 1 -0.0742(30) -0.3325(26) -0.1899(25) 0.050(9) H19 1 -0.1075(28) -0.2574(26) -0.0642(23) 0.042(8) H20 1 -0.3766(25) -0.0826(23) 0.0398(22) 0.036(7) H21 1 -0.5352(26) -0.1403(24) -0.0513(22) 0.037(7) H22 1 -0.5268(28) -0.0210(24) -0.2358(23) 0.038(8) H24 1 -0.1606(28) 0.0639(25) -0.2214(23) 0.039(7) H25 1 -0.1608(26) -0.0578(23) -0.0356(21) 0.033(7) H28 1 -0.5814(26) 0.2038(24) -0.3398(25) 0.041(8) H29 1 -0.7625(35) 0.2551(30) -0.4511(27) 0.065(10) H30 1 -0.7488(33) 0.2254(29) -0.6088(27) 0.061(10) H31 1 -0.5574(31) 0.1596(30) -0.6655(30) 0.067(10) H32 1 -0.3788(28) 0.1103(24) -0.5543(22) 0.037(8) H34 1 -0.3143(29) 0.3429(26) -0.4953(23) 0.041(8) H35 1 -0.1398(31) 0.4426(32) -0.5992(28) 0.063(10) H36 1 0.0498(34) 0.3215(30) -0.5975(28) 0.061(10) H37 1 0.0607(35) 0.1177(30) -0.4958(27) 0.066(10) H38 1 -0.1166(25) 0.0224(27) -0.3874(23) 0.038(8) H1S 1 -0.1467(70) 0.0903(75) 0.3143(70) 0.187(31) H2S 1 -0.1060(57) 0.0626(56) 0.1537(50) 0.117(23) H3S 1 -0.1503(50) 0.1611(50) -0.0077(45) 0.130(20) H4S 1 -0.2467(49) 0.3314(48) -0.0436(47) 0.127(19) H5S 1 -0.2956(49) 0.3967(50) 0.0933(42) 0.129(18) H6S 1 -0.2332(56) 0.2736(53) 0.2735(51) 0.147(23) 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 C1 0.039(2) -0.0051(12) -0.0015(12) 0.0292(14) -0.0100(12) 0.0272(14) C2 0.034(2) -0.0086(12) 0.0009(12) 0.0349(15) -0.0088(12) 0.0266(13) C3 0.047(2) -0.011(2) -0.0007(14) 0.050(2) -0.0197(15) 0.035(2) C4 0.052(2) -0.021(2) -0.001(2) 0.069(2) -0.029(2) 0.041(2) C5 0.042(2) -0.018(2) -0.010(2) 0.078(3) -0.013(2) 0.040(2) C6 0.039(2) -0.003(2) -0.005(2) 0.061(2) -0.012(2) 0.046(2) C7 0.045(2) -0.0031(15) -0.0054(14) 0.041(2) -0.0107(14) 0.039(2) C8 0.039(2) -0.0088(12) -0.0040(12) 0.0316(15) -0.0130(12) 0.0263(14) C9 0.042(2) -0.0050(14) -0.0049(14) 0.035(2) -0.0128(13) 0.034(2) C10 0.054(2) -0.0149(15) -0.0038(14) 0.036(2) -0.0108(14) 0.034(2) C11 0.054(2) -0.023(2) 0.012(2) 0.049(2) -0.0160(15) 0.034(2) C12 0.047(2) -0.010(2) 0.0116(15) 0.044(2) -0.020(2) 0.043(2) C13 0.046(2) -0.0083(14) 0.0044(13) 0.034(2) -0.0129(14) 0.0324(15) C14 0.043(2) -0.0015(12) -0.0026(12) 0.0291(14) -0.0086(11) 0.0254(13) C15 0.053(2) -0.0060(14) -0.0047(15) 0.033(2) -0.0111(13) 0.032(2) C16 0.073(2) -0.009(2) -0.010(2) 0.042(2) -0.0188(15) 0.037(2) C17 0.084(3) -0.003(2) -0.003(2) 0.043(2) -0.019(2) 0.036(2) C18 0.064(2) -0.002(2) 0.007(2) 0.052(2) -0.021(2) 0.038(2) C19 0.050(2) -0.0073(15) 0.0022(14) 0.041(2) -0.0164(14) 0.035(2) C20 0.038(2) -0.0064(12) 0.0001(13) 0.0303(15) -0.0134(13) 0.0321(14) C21 0.031(2) -0.0050(12) 0.0019(12) 0.0321(15) -0.0104(13) 0.034(2) C22 0.031(2) -0.0037(12) -0.0050(13) 0.034(2) -0.0133(13) 0.039(2) C23 0.030(2) -0.0030(12) -0.0007(12) 0.0314(15) -0.0135(12) 0.036(2) C24 0.034(2) -0.0085(13) -0.0006(13) 0.0307(15) -0.0114(13) 0.037(2) C25 0.037(2) -0.0065(13) -0.0050(13) 0.034(2) -0.0129(13) 0.035(2) C26 0.033(2) -0.0029(12) -0.0020(12) 0.0343(15) -0.0122(13) 0.033(2) C27 0.032(2) -0.0071(12) -0.0010(12) 0.036(2) -0.0085(13) 0.0321(15) C28 0.040(2) -0.0015(15) -0.0011(14) 0.058(2) -0.012(2) 0.035(2) C29 0.033(2) 0.002(2) -0.001(2) 0.077(2) -0.013(2) 0.047(2) C30 0.041(2) -0.010(2) -0.011(2) 0.062(2) -0.007(2) 0.042(2) C31 0.057(2) -0.010(2) -0.008(2) 0.042(2) -0.0082(14) 0.035(2) C32 0.045(2) -0.0032(14) -0.0032(15) 0.035(2) -0.0122(13) 0.039(2) C33 0.030(2) -0.0055(13) -0.0034(12) 0.043(2) -0.0130(13) 0.0300(14) C34 0.039(2) -0.0064(15) -0.0034(14) 0.047(2) -0.0108(14) 0.0298(15) C35 0.047(2) -0.016(2) -0.0020(15) 0.054(2) -0.006(2) 0.034(2) C36 0.038(2) -0.021(2) 0.0065(15) 0.075(2) -0.013(2) 0.035(2) C37 0.035(2) -0.004(2) 0.002(2) 0.074(2) -0.023(2) 0.048(2) C38 0.039(2) -0.002(2) -0.0043(14) 0.050(2) -0.015(2) 0.038(2) C1S 0.154(7) 0.003(5) -0.054(5) 0.092(5) 0.021(5) 0.123(6) C2S 0.147(7) 0.027(4) -0.046(8) 0.047(4) -0.059(7) 0.316(17) C3S 0.104(4) -0.008(4) 0.000(4) 0.093(5) -0.090(5) 0.174(7) C4S 0.110(4) -0.009(3) -0.003(3) 0.074(3) -0.035(3) 0.071(3) C5S 0.139(5) 0.038(3) -0.032(3) 0.078(3) -0.041(3) 0.085(3) C6S 0.115(4) 0.009(4) -0.015(3) 0.127(5) -0.044(4) 0.074(3)