data_2001996 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 1993 _journal_volume C49 _journal_page_first 365 _journal_page_last 368 _publ_section_title ; Structure du Bis(\p-allylhimachal\'ene)-\a,\a-dichlorodipalladium ; loop_ _publ_author_name 'Chiaroni, Ang\`ele' 'Riche, Claude' 'El Firdoussi, L.' 'Benharref, A.' 'Karim, A.' _chemical_name_systematic ; bis(\p-allylhimachal\`ene) \a,\a-dichlorodipalladium ; _chemical_formula_sum 'C30 H46 Cl2 Pd2' _chemical_formula_weight 690.40 _chemical_melting_point ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' 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 _cell_length_a 10.059(7) _cell_length_b 10.226(7) _cell_length_c 29.416(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3026.(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 4.00 _cell_measurement_theta_max 20.70 _cell_measurement_temperature 293 _exptl_crystal_description Prisme _exptl_crystal_colour jaune _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.70 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.52 _exptl_crystal_density_meas ? _exptl_crystal_F_000 1408.01 _exptl_absorpt_coefficient_mu 1.37 _exptl_absorpt_correction_type none _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device 'Philips PW1100 diffractometer' _diffrn_measurement_method \q/2\q _diffrn_reflns_number 4109 _diffrn_reflns_av_R_equivalents 0.039 _diffrn_reflns_theta_min 2.43 _diffrn_reflns_theta_max 25.98 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 36 _diffrn_standards_number 3 _diffrn_standards_interval_time 180 _diffrn_standards_decay_% 5 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 3 0 -4 2 -4 2 -2 8 _reflns_number_total 3245 _reflns_number_observed 2797 _reflns_observed_criterion I>3.0\s(I) _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_R_factor_obs 0.051 _refine_ls_wR_factor_obs 0.064 _refine_ls_goodness_of_fit_obs 1.15 _refine_ls_number_reflns 2720 _refine_ls_number_parameters 169 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme '1/[\s^2^(F)+0.0004F^2^]' _refine_ls_shift/esd_max 0.05 _refine_diff_density_max 0.86 _refine_diff_density_min -1.00 _atom_type_scat_source ; International Tables for X-ray Crystallography (1974, Tome IV, Tableau 2.2B) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Pd1 0.06460(10) 0.57150(10) 0.19630(10) 0.0330(10) Uani ? ? Pd2 0.17150(10) 0.30990(10) 0.21550(10) 0.0350(10) Uani ? ? Cl1 0.2320(3) 0.5131(3) 0.25340(10) 0.047(3) Uani ? ? Cl2 -0.0613(3) 0.3825(3) 0.22140(10) 0.045(3) Uani ? ? C1 0.1400(10) 0.6101(11) 0.0931(4) 0.035(3) Uiso ? ? C2 0.2919(12) 0.6230(12) 0.0956(5) 0.043(3) Uiso ? ? C3 0.3578(12) 0.6898(14) 0.1273(5) 0.050(3) Uiso ? ? C4 0.2948(11) 0.7609(12) 0.1658(5) 0.043(3) Uiso ? ? C5 0.1483(12) 0.7450(12) 0.1670(4) 0.042(3) Uiso ? ? C6 0.0741(10) 0.6715(10) 0.1342(4) 0.031(2) Uiso ? ? C7 -0.0597(11) 0.6448(9) 0.1452(4) 0.033(2) Uiso ? ? C8 -0.1382(11) 0.5469(11) 0.1153(4) 0.040(3) Uiso ? ? C9 -0.1641(13) 0.5997(13) 0.0692(5) 0.055(3) Uiso ? ? C10 -0.0509(14) 0.5899(14) 0.0374(5) 0.059(3) Uiso ? ? C11 0.0822(12) 0.6599(11) 0.0479(4) 0.044(3) Uiso ? ? C12 0.5073(13) 0.6955(17) 0.1259(6) 0.067(4) Uiso ? ? C13 -0.1469(12) 0.7503(13) 0.1659(5) 0.049(3) Uiso ? ? C14 0.0623(15) 0.8059(14) 0.0474(5) 0.064(4) Uiso ? ? C15 0.1750(17) 0.6163(17) 0.0079(6) 0.078(5) Uiso ? ? C1' 0.2814(11) 0.2499(12) 0.1202(4) 0.042(3) Uiso ? ? C2' 0.1557(12) 0.2369(12) 0.0943(5) 0.046(3) Uiso ? ? C3' 0.0486(12) 0.1760(12) 0.1073(4) 0.047(3) Uiso ? ? C4' 0.0416(12) 0.1016(13) 0.1500(5) 0.050(3) Uiso ? ? C5' 0.1558(12) 0.1262(11) 0.1804(5) 0.045(3) Uiso ? ? C6' 0.2692(10) 0.1916(11) 0.1679(4) 0.036(2) Uiso ? ? C7' 0.3603(12) 0.2286(13) 0.2015(5) 0.055(3) Uiso ? ? C8' 0.4716(11) 0.3228(13) 0.1911(5) 0.053(3) Uiso ? ? C9' 0.5797(17) 0.2621(16) 0.1596(6) 0.074(4) Uiso ? ? C11' 0.4020(14) 0.1927(16) 0.0952(5) 0.061(4) Uiso ? ? C12' -0.0789(17) 0.1734(19) 0.0802(6) 0.086(5) Uiso ? ? C13' 0.3959(14) 0.1358(14) 0.2405(6) 0.061(4) Uiso ? ? C10' 0.532(3) 0.277(3) 0.1113(11) 0.061(8) Uiso ? ? C14' 0.420(3) 0.047(3) 0.0990(10) 0.054(7) Uiso ? ? C15' 0.398(3) 0.233(3) 0.0422(11) 0.062(8) Uiso ? ? C10" 0.522(4) 0.148(3) 0.1272(14) 0.081(10) Uiso ? ? C14" 0.365(3) 0.040(4) 0.0773(14) 0.078(10) Uiso ? ? C15" 0.465(4) 0.272(5) 0.0569(16) 0.106(14) Uiso ? ? H1 0.11920 0.51447 0.09380 0.041 Uiso calc C1 H2 0.34543 0.57771 0.07171 0.047 Uiso calc C2 H4a 0.31573 0.85610 0.16269 0.046 Uiso calc C4 H4b 0.33280 0.72713 0.19490 0.046 Uiso calc C4 H5 0.09847 0.78820 0.19231 0.047 Uiso calc C5 H8a -0.22512 0.52784 0.13040 0.045 Uiso calc C8 H8b -0.08580 0.46415 0.11245 0.045 Uiso calc C8 H9a -0.18822 0.69417 0.07226 0.062 Uiso calc C9 H9b -0.24064 0.55066 0.05578 0.062 Uiso calc C9 H10a -0.02985 0.49469 0.03435 0.066 Uiso calc C10 H10b -0.08244 0.62445 0.00745 0.066 Uiso calc C10 H12a 0.54012 0.74953 0.15194 0.074 Uiso calc C12 H12b 0.53721 0.73565 0.09665 0.074 Uiso calc C12 H12c 0.54394 0.60491 0.12845 0.074 Uiso calc C12 H13a -0.23796 0.71437 0.17135 0.054 Uiso calc C13 H13b -0.15268 0.82682 0.14484 0.054 Uiso calc C13 H13c -0.10736 0.77897 0.19549 0.054 Uiso calc C13 H14a 0.14862 0.85023 0.05428 0.070 Uiso calc C14 H14b -0.00488 0.83047 0.07098 0.070 Uiso calc C14 H14c 0.03008 0.83389 0.01679 0.070 Uiso calc C14 H15a 0.26463 0.65719 0.01175 0.087 Uiso calc C15 H15b 0.13555 0.64490 -0.02164 0.087 Uiso calc C15 H15c 0.18409 0.51893 0.00817 0.087 Uiso calc C15 H1' 0.29788 0.34604 0.12295 0.046 Uiso calc C1' H2' 0.15259 0.27980 0.06379 0.051 Uiso calc C2' H4'a 0.03891 0.00621 0.14254 0.055 Uiso calc C4' H4'b -0.04169 0.12674 0.16634 0.055 Uiso calc C4' H5' 0.15038 0.09266 0.21225 0.048 Uiso calc C5' H8'a 0.43326 0.40133 0.17566 0.057 Uiso calc C8' H8'b 0.51434 0.34992 0.22031 0.057 Uiso calc C8' H12'a -0.14718 0.12059 0.09671 0.095 Uiso calc C12' H12'b -0.06164 0.13328 0.04974 0.095 Uiso calc C12' H12'c -0.11224 0.26477 0.07607 0.095 Uiso calc C12' H13'a 0.31959 0.07542 0.24630 0.068 Uiso calc C13' H13'b 0.41515 0.18748 0.26857 0.068 Uiso calc C13' H13'c 0.47613 0.08370 0.23189 0.068 Uiso calc C13'