#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003328.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2003328 loop_ _publ_author_name 'Corey, J. Y.' 'Zhu, X.-H.' 'Brammer, L.' 'Rath, N. P.' _publ_section_title ; Zirconocene Dichloride ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 565 _journal_page_last 567 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C10 H10 Cl2 Zr' _chemical_formula_weight 292.3 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_type_scat_source IntTabIV _cell_angle_alpha 71.08(3) _cell_angle_beta 76.82(3) _cell_angle_gamma 87.62(3) _cell_formula_units_Z 4 _cell_length_a 8.109(3) _cell_length_b 11.845(5) _cell_length_c 12.364(5) _cell_measurement_reflns_used 14 _cell_measurement_temperature 298 _cell_measurement_theta_max 13 _cell_measurement_theta_min 10 _cell_volume 1093.1(8) _diffrn_measurement_device 'Siemens R3m/V' _diffrn_measurement_method \w/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0178 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 6835 _diffrn_reflns_theta_max 30 _diffrn_standards_decay_% .0 _diffrn_standards_interval_count 50 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.435 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.7346 _exptl_absorpt_correction_type empirical _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.776 _exptl_crystal_description Rectangular _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.54 _refine_diff_density_min 0.39 _refine_ls_extinction_coef '\c = 0.0003(2)' _refine_ls_extinction_method 'Larson (1970)' _refine_ls_goodness_of_fit_obs 1.08 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 316 _refine_ls_number_reflns 4450 _refine_ls_R_factor_obs 0.0320 _refine_ls_shift/esd_max 0.159 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 'w = 1/[\s^2^(F) + 0.0004F^2^]' _refine_ls_wR_factor_obs 0.0379 _reflns_number_observed 4450 _reflns_number_total 6418 _reflns_observed_criterion F>4.0\s(F) _[local]_cod_data_source_file cr1136.cif _[local]_cod_data_source_block cr1136a _[local]_cod_chemical_formula_sum_orig 'C10 H10 Cl2 Zr1' _cod_original_cell_volume 1093.1(7) _cod_database_code 2003328 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Zr(1) .11200(10) .23800(10) .10660(10) .0350(10) Zr(2) -.33010(10) .26540(10) .61260(10) .0370(10) Cl(1) .13830(10) .37580(10) -.09290(10) .0680(10) Cl(2) .27790(10) .07850(10) .05360(10) .0630(10) Cl(3) -.28010(10) .42230(10) .42110(10) .0630(10) Cl(4) -.09060(10) .14370(10) .56560(10) .0690(10) C(1) -.1921(5) .2648(5) .1823(5) .074(2) C(2) -.1455(6) .1651(7) .2637(4) .093(3) C(3) -.1090(6) .0757(5) .2114(5) .079(2) C(4) -.1361(5) .1233(4) .0985(4) .062(2) C(5) -.1877(5) .2372(4) .0820(4) .065(2) C(6) .3694(5) .3521(4) .1014(4) .063(2) C(7) .2271(7) .4139(4) .1385(6) .079(3) C(8) .1400(6) .3398(6) .2480(5) .083(3) C(9) .2261(6) .2354(5) .2772(4) .074(2) C(10) .3677(5) .2451(4) .1884(4) .064(2) C(11) -.5282(8) .1781(8) .5284(6) .097(3) C(12) -.4821(7) .0860(5) .6125(8) .100(3) C(13) -.5403(8) .0989(6) .7169(6) .099(3) C(14) -.6306(6) .2002(7) .7003(6) .093(3) C(15) -.6241(6) .2528(5) .5842(7) .091(3) C(16) -.4037(7) .3769(7) .7527(7) .096(3) C(17) -.3490(9) .2706(6) .8122(4) .093(3) C(18) -.1797(8) .2660(6) .7680(5) .085(3) C(19) -.1281(7) .3674(6) .6807(5) .085(3) C(20) -.2642(12) .4389(5) .6699(5) .102(4) H(1) -.216(6) .353(5) .187(4) .14(2) H(2) -.137(6) .160(4) .319(4) .090(17) H(3) -.066(5) .009(4) .232(4) .072(14) H(4) -.118(5) .092(3) .038(3) .069(12) H(5) -.204(6) .298(4) .004(4) .100(16) H(6) .441(6) .381(4) .028(4) .090(15) H(7) .210(7) .478(4) .091(4) .10(2) H(8) .044(8) .353(5) .288(5) .14(2) H(9) .188(5) .177(3) .344(3) .057(11) H(10) .432(5) .189(4) .196(3) .069(13) H(11) -.495(7) .187(5) .474(4) .10(2) H(12) -.415(8) .029(6) .582(5) .16(3) H(13) -.520(8) .054(5) .791(5) .15(3) H(14) -.679(7) .225(5) .754(5) .13(2) H(15) -.665(8) .328(5) .533(5) .16(3) H(16) -.506(8) .419(5) .746(5) .16(3) H(17) -.390(6) .218(4) .861(4) .087(17) H(18) -.125(6) .205(4) .784(4) .088(18) H(19) -.033(9) .400(6) .617(5) .19(3) H(20) -.258(6) .499(4) .618(4) .092(18) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag Cl(1) Zr(1) Cl(2) 97.00(10) yes Cl(3) Zr(2) Cl(4) 97.10(10) yes Cp1 Zr(1) Cp2 129.5 yes Cp3 Zr(2) Cp4 129.1 yes C(2) C(1) C(5) 108.0(5) no C(2) C(3) C(4) 106.6(4) no C(1) C(5) C(4) 108.7(4) no C(6) C(7) C(8) 107.0(4) no C(8) C(9) C(10) 107.8(4) no C(12) C(11) C(15) 107.3(6) no C(12) C(13) C(14) 107.2(6) no C(11) C(15) C(14) 105.5(5) no C(16) C(17) C(18) 108.6(5) no C(18) C(19) C(20) 108.2(5) no C(1) C(2) C(3) 107.8(5) no C(3) C(4) C(5) 108.9(5) no C(7) C(6) C(10) 107.4(4) no C(7) C(8) C(9) 108.3(4) no C(6) C(10) C(9) 109.4(4) no C(11) C(12) C(13) 110.2(6) no C(13) C(14) C(15) 109.8(7) no C(17) C(16) C(20) 106.9(6) no C(17) C(18) C(19) 108.7(6) no C(16) C(20) C(19) 107.6(5) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Zr(1) Cl(1) 2.4440(10) yes Zr(2) Cl(3) 2.4480(10) yes Zr(1) Cl(2) 2.4500(10) yes Zr(2) Cl(4) 2.446(2) yes Zr(1) Cp1 2.200 yes Zr(2) Cp3 2.208 yes Zr(1) Cp2 2.201 yes Zr(2) Cp4 2.202 yes C(1) C(2) 1.384(8) no C(2) C(3) 1.401(10) no C(4) C(5) 1.360(7) no C(6) C(10) 1.370(6) no C(8) C(9) 1.379(8) no C(11) C(12) 1.348(10) no C(12) C(13) 1.325(12) no C(14) C(15) 1.356(10) no C(16) C(20) 1.385(9) no C(18) C(19) 1.333(8) no C(1) C(5) 1.373(9) no C(3) C(4) 1.390(7) no C(6) C(7) 1.408(7) no C(7) C(8) 1.395(7) no C(9) C(10) 1.375(6) no C(11) C(15) 1.400(11) no C(13) C(14) 1.362(10) no C(16) C(17) 1.351(10) no C(17) C(18) 1.363(9) no C(19) C(20) 1.368(10) no