#------------------------------------------------------------------------------ #$Date: 2018-09-01 18:09:12 +0100 (Sat, 01 Sep 2018) $ #$Revision: 210313 $ #$URL: svn://www.crystallography.net/cod/cif/1/10/08/1100829.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1100829 loop_ _publ_author_name 'Suzuki, Noriyuki' 'Watanabe, Takaaki' 'Iwasaki, Masakazu' 'Chihara, Teiji' _publ_section_title ; Reaction of 1-Zirconacyclopent-3-yne with "Zirconocene": Synthesis and Structure of Bimetallic 1,2,3-Butatriene Complexes ; _journal_coden_ASTM ORGND7 _journal_issue 9 _journal_name_full Organometallics _journal_page_first 2065 _journal_page_last 2069 _journal_paper_doi 10.1021/om049288h _journal_volume 24 _journal_year 2005 _chemical_formula_moiety 'C24 H24 Zr2 ' _chemical_formula_sum 'C24 H24 Zr2' _chemical_formula_weight 494.89 _chemical_melting_point ? _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 91.116(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.7249(6) _cell_length_b 7.9789(6) _cell_length_c 13.8141(8) _cell_measurement_reflns_used 25483 _cell_measurement_temperature 93.2 _cell_measurement_theta_max 25.0 _cell_measurement_theta_min 1.5 _cell_volume 961.5(1) _diffrn_detector_area_resol_mean 10.00 _diffrn_measured_fraction_theta_full 0.9906 _diffrn_measured_fraction_theta_max 0.9906 _diffrn_measurement_device_type 'Rigaku RAXIS-CS Imaging Plate' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.056 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 8284 _diffrn_reflns_theta_full 25.02 _diffrn_reflns_theta_max 25.02 _exptl_absorpt_coefficient_mu 1.088 _exptl_absorpt_correction_T_max 0.897 _exptl_absorpt_correction_T_min 0.512 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_crystal_colour dark _exptl_crystal_density_diffrn 1.709 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description cubic _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _refine_diff_density_max 0.76 _refine_diff_density_min -1.21 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.575 _refine_ls_hydrogen_treatment ? _refine_ls_number_parameters 126 _refine_ls_number_reflns 1687 _refine_ls_R_factor_gt 0.0558 _refine_ls_shift/su_max 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.1353 _reflns_number_gt 1511 _reflns_number_total 1687 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_duplicate_entry 4060461 _cod_original_formula_sum 'C24 H24 Zr2 ' _cod_database_code 1100829 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zr Zr 0.19494(6) 0.17288(8) 0.01246(4) 0.0195(2) Uani 1.00 d . . . C1 C 0.2030(6) -0.1028(9) 0.0389(4) 0.021(2) Uani 1.00 d . . . C2 C 0.0369(7) -0.0732(8) 0.0133(4) 0.019(2) Uani 1.00 d . . . C3 C 0.247(1) 0.103(1) -0.1609(5) 0.051(3) Uani 1.00 d . . . C4 C 0.1825(8) 0.268(1) -0.1611(5) 0.035(2) Uani 1.00 d . . . C5 C 0.2892(9) 0.3691(10) -0.1167(5) 0.040(2) Uani 1.00 d . . . C6 C 0.4150(8) 0.277(1) -0.0860(5) 0.044(2) Uani 1.00 d . . . C7 C 0.3924(9) 0.119(1) -0.1138(5) 0.044(2) Uani 1.00 d . . . C8 C 0.2853(10) 0.200(1) 0.1864(5) 0.049(3) Uani 1.00 d . . . C9 C 0.328(1) 0.340(1) 0.1414(6) 0.060(3) Uani 1.00 d . . . C10 C 0.190(2) 0.4303(9) 0.1122(6) 0.073(3) Uani 1.00 d . . . C11 C 0.0694(9) 0.3284(10) 0.1490(5) 0.038(2) Uani 1.00 d . . . C12 C 0.1316(9) 0.195(1) 0.1903(5) 0.040(2) Uani 1.00 d . . . H1a H 0.265(9) -0.177(9) -0.007(5) 0.04(2) Uiso 1.00 d . . . H1b H 0.208(8) -0.151(8) 0.110(5) 0.04(2) Uiso 1.00 d . . . H3 H 0.1984 0.0027 -0.1870 0.0627 Uiso 1.00 calc . . . H4 H 0.0840 0.3014 -0.1865 0.0446 Uiso 1.00 calc . . . H5 H 0.2777 0.4888 -0.1075 0.0471 Uiso 1.00 calc . . . H6 H 0.5036 0.3174 -0.0507 0.0538 Uiso 1.00 calc . . . H7 H 0.4652 0.0294 -0.1042 0.0536 Uiso 1.00 calc . . . H8 H 0.3543 0.1140 0.2111 0.0597 Uiso 1.00 calc . . . H9 H 0.4329 0.3745 0.1301 0.0693 Uiso 1.00 calc . . . H10 H 0.1825 0.5329 0.0769 0.0832 Uiso 1.00 calc . . . H11 H -0.0390 0.3538 0.1444 0.0466 Uiso 1.00 calc . . . H12 H 0.0726 0.1052 0.2193 0.0499 Uiso 1.00 calc . . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Zr Zr -2.967 0.560 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ;