#------------------------------------------------------------------------------ #$Date: 2014-07-23 10:49:31 +0100 (Wed, 23 Jul 2014) $ #$Revision: 120677 $ #$URL: svn://www.crystallography.net/cod/cif/1/10/08/1100828.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_1100828 _publ_requested_journal ' Organometallics ' _chemical_formula_sum 'C14 H14 Zr' _chemical_formula_moiety 'C14 H14 Zr' _chemical_formula_weight 273.48 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 c 1' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,1/2+z 1/2+x,1/2+y,z 1/2+x,1/2-y,1/2+z _cell_length_a 12.1150(4) _cell_length_b 9.2921(3) _cell_length_c 9.9839(2) _cell_angle_alpha 90 _cell_angle_beta 91.525(2) _cell_angle_gamma 90 _cell_volume 1123.52(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 13461 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 30.0 _cell_measurement_temperature 113.2 _exptl_crystal_description 'plate' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.050 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.617 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.939 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details '(Higashi, 1999)' _exptl_absorpt_correction_T_min 0.774 _exptl_absorpt_correction_T_max 0.954 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-CS Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 3688 _diffrn_reflns_av_R_equivalents 0.017 _diffrn_reflns_theta_max 30.03 _diffrn_measured_fraction_theta_max 0.9550 _diffrn_reflns_theta_full 30.03 _diffrn_measured_fraction_theta_full 0.9550 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 13 _reflns_number_total 1573 _reflns_number_gt 2780 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0242 _refine_ls_wR_factor_ref 0.0677 _refine_ls_hydrogen_treatment ? _refine_ls_number_reflns 2965 _refine_ls_number_parameters 153 _refine_ls_goodness_of_fit_ref 0.929 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0022 _refine_diff_density_max 0.38 _refine_diff_density_min -1.18 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-8' _refine_ls_abs_structure_Flack 0.43(5) 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) ; 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 Zr1 Zr 0.111(2) 0.22802(2) 0.402(2) 0.01115(5) Uani 1.00 d . . . C1 C -0.018(2) 0.2994(4) 0.569(2) 0.0184(7) Uani 1.00 d . . . C2 C -0.054(2) 0.1741(4) 0.502(2) 0.0178(6) Uani 1.00 d . . . C3 C -0.041(2) 0.0782(4) 0.418(2) 0.0197(7) Uani 1.00 d . . . C4 C 0.020(2) 0.0127(4) 0.316(2) 0.0248(8) Uani 1.00 d . . . C5 C 0.063(2) 0.3053(4) 0.163(2) 0.0247(8) Uani 1.00 d . . . C6 C 0.175(2) 0.3447(5) 0.187(2) 0.0294(8) Uani 1.00 d . . . C7 C 0.176(2) 0.4525(4) 0.287(2) 0.0290(8) Uani 1.00 d . . . C8 C 0.067(2) 0.4787(4) 0.326(2) 0.0251(7) Uani 1.00 d . . . C9 C -0.003(2) 0.3877(4) 0.249(2) 0.0195(7) Uani 1.00 d . . . C10 C 0.291(2) 0.2756(5) 0.526(2) 0.0326(9) Uani 1.00 d . . . C11 C 0.225(2) 0.2007(4) 0.618(2) 0.0225(8) Uani 1.00 d . . . C12 C 0.207(2) 0.0610(4) 0.568(2) 0.0193(7) Uani 1.00 d . . . C13 C 0.263(2) 0.0478(5) 0.447(2) 0.0291(9) Uani 1.00 d . . . C14 C 0.315(2) 0.1808(6) 0.421(2) 0.0357(9) Uani 1.00 d . . . H1a H 0.004(5) 0.275(5) 0.662(6) 0.03(1) Uiso 1.00 calc . . . H1b H -0.060(4) 0.381(6) 0.563(4) 0.026(9) Uiso 1.00 calc . . . H4a H 0.047(4) -0.087(6) 0.333(5) 0.04(1) Uiso 1.00 calc . . . H4b H -0.015(5) 0.008(6) 0.219(6) 0.05(1) Uiso 1.00 calc . . . H5 H 0.0348 0.2362 0.0989 0.0299 Uiso 1.00 calc . . . H6 H 0.2359 0.3055 0.1431 0.0356 Uiso 1.00 calc . . . H7 H 0.2391 0.4990 0.3237 0.0350 Uiso 1.00 calc . . . H8 H 0.0428 0.5463 0.3907 0.0304 Uiso 1.00 calc . . . H9 H -0.0830 0.3822 0.2541 0.0237 Uiso 1.00 calc . . . H10 H 0.3116 0.3738 0.5333 0.0398 Uiso 1.00 calc . . . H11 H 0.1953 0.2381 0.6984 0.0270 Uiso 1.00 calc . . . H12 H 0.1639 -0.0130 0.6104 0.0229 Uiso 1.00 calc . . . H13 H 0.2628 -0.0360 0.3902 0.0350 Uiso 1.00 calc . . . H14 H 0.3582 0.2026 0.3458 0.0431 Uiso 1.00 calc . . . _cod_database_code 1100828 _journal_paper_doi 10.1021/om049288h