#------------------------------------------------------------------------------ #$Date: 2016-02-20 03:06:23 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176774 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/01/2200147.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_2200147 loop_ _publ_author_name 'Dahlenburg, Lutz' 'Osthoff, Nils' 'Heinemann, Frank' _publ_section_title ; Bis(\h^4^-cycloocta-1,5-diene)rhodium(I) trifluoromethanesulfonate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m117 _journal_page_last m118 _journal_paper_doi 10.1107/S1600536801003208 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Rh (C8 H12)2] (C F3 S O3)' _chemical_formula_moiety 'C16 H24 Rh 1+, C1 F3 O3 S1 1-' _chemical_formula_sum 'C17 H24 F3 O3 Rh S' _chemical_formula_weight 468.33 _chemical_name_systematic ; Bis(\h^4^-cycloocta-1,5-diene)rhodium(I)trifluoromethanesulfonate ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_method 'WinGX routine CIF_UPDATE' _cell_angle_alpha 90 _cell_angle_beta 95.425(9) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 14.072(2) _cell_length_b 17.617(2) _cell_length_c 14.840(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 203(2) _cell_measurement_theta_max 11.8 _cell_measurement_theta_min 7.4 _cell_volume 3662.5(8) _computing_cell_refinement 'CAD-4 EXPRESS' _computing_data_collection 'CAD-4 EXPRESS (Enraf Nonius, 1994)' _computing_data_reduction 'XCAD-4 (Harms & Wocadlo, 1995)' _computing_molecular_graphics 'ORTEP-3(Farrugia, 1997)' _computing_publication_material 'WinGX (Farrugia, 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1997)' _diffrn_measured_fraction_theta_full .998 _diffrn_measured_fraction_theta_max .998 _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'Nonius CAD-4 MACH3' _diffrn_measurement_method 'non-profiled \w' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .055 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 7359 _diffrn_reflns_theta_full 25.18 _diffrn_reflns_theta_max 25.18 _diffrn_reflns_theta_min 2.23 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.089 _exptl_absorpt_correction_T_max .828 _exptl_absorpt_correction_T_min .788 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.699 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1904 _exptl_crystal_size_max .23 _exptl_crystal_size_mid .18 _exptl_crystal_size_min .18 _refine_diff_density_max .79 _refine_diff_density_min -1.02 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.02 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 228 _refine_ls_number_reflns 3300 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.02 _refine_ls_R_factor_gt .058 _refine_ls_shift/su_max .001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0723P)^2^+12.5891P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .154 _reflns_number_gt 2158 _reflns_number_total 3300 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ci6009.cif _cod_data_source_block I _cod_depositor_comments ; Fixing enumerator value for data item _exptl_absorpt_correction_type: "\y scan" -> " psi-scan", to onform dictionary definitions. Saulius Gra\