#------------------------------------------------------------------------------ #$Date: 2014-07-12 00:16:09 +0200 (Sat, 12 Jul 2014) $ #$Revision: 120081 $ #$URL: svn://www.crystallography.net/cod/cif/4/30/86/4308613.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_4308613 loop_ _publ_author_name 'Robert E. Dinnebier' 'Sander van Smaalen' 'Falk Olbrich' 'Stefan Carlson' _publ_contact_author ; Robert Dinnebier Max-Planck f\"ur Festk\"orperforschung Heisenbergstrasse 1 D-70569 Stuttgart Deutschland ; _publ_contact_author_email r.dinnebier@fkf.mpg.de _publ_contact_author_fax '049 711 689-1503' _publ_contact_author_phone '049 711 689-1500' _publ_section_title ; Effect of Crystal Packing on the Structures of Polymeric Metallocenes ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 964 _journal_page_last 968 _journal_volume 44 _journal_year 2005 _chemical_formula_sum 'C5 H5 K' _chemical_formula_weight 104.20 _chemical_name_systematic ' ?' _space_group_IT_number 114 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'P -4 2n' _symmetry_space_group_name_H-M 'P -4 21 c' _audit_author_name R.E.D. _audit_creation_date 2004-10-01T09:35 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2004-10-01T09:35 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 8 _cell_length_a 9.6395(6) _cell_length_b 9.6395 _cell_length_c 10.2468(10) _cell_volume 952.13(11) _computing_structure_refinement GSAS _diffrn_radiation_polarisn_ratio 0.0 _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 0.431329 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _pd_block_id 2004-10-01T09:35|151R|R.E.D.|Mar345 _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.01375 _pd_meas_2theta_range_max 19.69119 _pd_meas_2theta_range_min 2.9 _pd_phase_name KCP _pd_proc_2theta_range_inc 0.01375 _pd_proc_2theta_range_max 19.69119 _pd_proc_2theta_range_min 2.9 _pd_proc_info_datetime 2004-10-01T09:35:17 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 1 terms. Shifted Chebyshev function of 1st kind 1: 0.00000 ; _pd_proc_ls_peak_cutoff 0.00200 _pd_proc_ls_profile_function ; CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Peak tails are ignored where the intensity is below 0.0020 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0075 _pd_proc_ls_prof_wR_expected 0.0221 _pd_proc_ls_prof_wR_factor 0.0112 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 0.51 _refine_ls_matrix_type full _refine_ls_number_parameters 19 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.18220 _refine_ls_shift/su_max 0.02 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 1.264 _reflns_d_resolution_low 7.021 _reflns_limit_h_max 8 _reflns_limit_h_min 0 _reflns_limit_k_max 5 _reflns_limit_k_min 0 _reflns_limit_l_max 8 _reflns_limit_l_min 0 _reflns_number_total 160 _[local]_cod_data_source_file ic049214ysi20050103_040129.cif _[local]_cod_data_source_block 151R_publ _cod_original_cell_volume 952.13(13) _cod_database_code 4308613 #BEGIN Tags that were not found in dictionaries: _gsas_exptl_extinct_corr_t_min 1.00000 _gsas_exptl_extinct_corr_t_max 1.00000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +y,-x,-z 3 -x,-y,+z 4 -y,+x,-z 5 -x+1/2,+y+1/2,-z+1/2 6 +y+1/2,+x+1/2,+z+1/2 7 +x+1/2,-y+1/2,-z+1/2 8 -y+1/2,-x+1/2,+z+1/2 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 K 0.208(16) 0.002(10) 0.059(13) 0.132(12) 0.006(12) 0.000(4) loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity K K 0.7916(8) 0.1307(7) 0.8748(9) 1.0 Uani 0.11337 8 C C1 0.8148(19) 0.1746(34) 0.5905(17) 1.0 Uiso 0.022(5) 8 C C2 0.7803(27) 0.3098(22) 0.6349(26) 1.0 Uiso 0.022(5) 8 C C3 0.6383(30) 0.3095(23) 0.6719(13) 1.0 Uiso 0.022(5) 8 C C4 0.5851(15) 0.1741(34) 0.6504(26) 1.0 Uiso 0.022(5) 8 C C5 0.694(4) 0.0907(9) 0.6001(22) 1.0 Uiso 0.022(5) 8 H H1 0.9123(30) 0.142(6) 0.5565(26) 1.0 Uiso 0.01 8 H H2 0.848(5) 0.395(4) 0.639(4) 1.0 Uiso 0.01 8 H H3 0.583(6) 0.394(4) 0.7087(15) 1.0 Uiso 0.01 8 H H4 0.4830(22) 0.141(6) 0.669(4) 1.0 Uiso 0.01 8 H H5 0.687(7) -0.0145(11) 0.574(4) 1.0 Uiso 0.01 8 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source K 8.0 0.000 0.000 8.21860 12.7949 7.43980 0.77480 1.05190 213.187 0.86590 41.6841 1.42280 International_Tables_Vol_C C 40.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 International_Tables_Vol_C H 40.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304 International_Tables_Vol_C loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? _cod_database_fobs_code 4308613 _journal_paper_doi 10.1021/ic049214y