############################################################################## ### FullProf-generated CIF output file (version: August 2002) ### ### Template of CIF submission form for structure report ### ############################################################################## # This file has been generated using FullProf.2k taking one example of # structure report provided by Acta Cryst. It is given as a 'template' with # filled structural items. Many other items are left unfilled and it is the # responsibility of the user to properly fill or suppress them. In principle # all question marks '?' should be replaced by the appropriate text or # numerical value depending on the kind of CIF item. # See the document: cif_core.dic (URL: http://www.iucr.org) for details. # Please notify any error or suggestion to: # Juan Rodriguez-Carvajal (juan@llb.saclay.cea.fr) # Improvements will be progressively added as needed. #============================================================================= data_global #============================================================================= # PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name ? # Name of author for correspondence _publ_contact_author_address # Address of author for correspondence ; ? ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_contact_letter ; ? ; _publ_requested_journal ? _publ_requested_coeditor_name ? _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO # Definition of non standard CIF items (Reliability indices used in FULLPROF) loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_info _publ_manuscript_incl_extra_defn # Name Explanation Standard? # ------ ----------- --------- '_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no '_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no '_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no #============================================================================= #============================================================================= # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep # Details of the preparation of the sample(s) # should be given here. ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #============================================================================= #============================================================================= # If more than one structure is reported, the remaining sections should be # completed per structure. For each data set, replace the '?' in the # data_? line below by a unique identifier. data_EuCoCl(Gly)2 #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety C8H16ClCoEuO6 _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'C8 H16 Cl Co Eu O6' _chemical_formula_weight 454.56 _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304 0.00000 0.00000 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560 0.00200 0.00200 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080 0.00800 0.00600 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 eu 24.62740 2.38790 19.08860 0.19420 13.76030 13.75460 2.92270 123.17400 2.57450 -0.54200 3.66900 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 co 12.28410 4.27910 7.34090 0.27840 4.00340 13.53590 2.34880 71.16920 1.01180 0.29900 0.97300 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 cl 11.46040 0.01040 7.19640 1.16620 6.25560 18.51940 1.64550 47.77840 -9.55740 0.13200 0.15900 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/C' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' 'x,y,z' '-x,y,-z+1/2' '-x,-y,-z' 'x,-y,z+1/2' 'x+1/2,y+1/2,z' '-x+1/2,y+1/2,-z+1/2' '-x+1/2,-y+1/2,-z' 'x+1/2,-y+1/2,z+1/2' _cell_length_a 18.05076(10) _cell_length_b 11.58355(6) _cell_length_c 14.95352(7) _cell_angle_alpha 90.00000 _cell_angle_beta 121.9316(4) _cell_angle_gamma 90.00000 _cell_volume 2653.53(2) _cell_formula_units_Z 8 _cell_measurement_temperature 293 _cell_special_details ; ? ; # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour ? # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_crystal_density_diffrn 2.276 #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_radiation_wavelength 0.666332 _diffrn_ambient_temperature 293 _diffrn_source 'CRISTAL Beamline, SOLEIL' _diffrn_radiation_type 'Synchrotron' _diffrn_source_target ? # Put here the chemical symbol of the anode _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _diffrn_reflns_theta_min 3.10 _diffrn_reflns_theta_max 36.0 _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 16450 _pd_meas_2theta_range_min 3.10000 _pd_meas_2theta_range_max 35.99800 _pd_meas_2theta_range_inc 0.002000 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 10.2688 _pd_proc_ls_prof_wR_factor 13.4198 _pd_proc_ls_prof_wR_expected 12.1338 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 19.7780 _pd_proc_ls_prof_cwR_factor 21.6220 _pd_proc_ls_prof_cwR_expected 19.5501 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 1.2232 _pd_proc_ls_prof_echi2 1.1918 # Items related to LS refinement _refine_ls_R_I_factor 6.0581 _refine_ls_number_reflns 1143 _refine_ls_number_parameters 42 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 3.1035 _pd_proc_2theta_range_max 36.0015 _pd_proc_2theta_range_inc 0.002000 _pd_proc_wavelength 0.666332 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol A_1 0.35210 0.70794 0.60945 0.056(3) 1.00000 Uiso H A_2 0.38471 0.72296 0.56574 0.056(3) 1.00000 Uiso C A_3 0.46067 0.65622 0.60626 0.056(3) 1.00000 Uiso O A_4 0.33724 0.69895 0.48272 0.056(3) 1.00000 Uiso H A_5 0.40422 0.85089 0.57050 0.056(3) 1.00000 Uiso C A_6 0.45283 0.87030 0.52221 0.056(3) 1.00000 Uiso O A_7 0.44083 0.87931 0.65386 0.056(3) 1.00000 Uiso H A_8 0.34234 0.89996 0.52978 0.056(3) 1.00000 Uiso H A_9 0.40271 0.86393 0.41146 0.056(3) 1.00000 Uiso C A_10 0.35175 0.79626 0.38311 0.056(3) 1.00000 Uiso H A_11 0.46421 0.83605 0.37642 0.056(3) 1.00000 Uiso C A_12 0.36946 0.94651 0.37567 0.056(3) 1.00000 Uiso H A_13 0.51184 0.72488 0.42515 0.056(3) 1.00000 Uiso O A_14 0.50937 0.90939 0.39592 0.056(3) 1.00000 Uiso H A_15 0.42654 0.82537 0.28992 0.056(3) 1.00000 Uiso H B_1 0.69258 0.64037 0.29361 0.039(3) 1.00000 Uiso H B_2 0.66228 0.62952 0.34054 0.039(3) 1.00000 Uiso C B_3 0.58888 0.55945 0.28326 0.039(3) 1.00000 Uiso O B_4 0.64232 0.71669 0.35037 0.039(3) 1.00000 Uiso H B_5 0.72970 0.58391 0.44620 0.039(3) 1.00000 Uiso C B_6 0.68502 0.54137 0.49398 0.039(3) 1.00000 Uiso O B_7 0.76737 0.51506 0.43657 0.039(3) 1.00000 Uiso H B_8 0.77596 0.65314 0.49389 0.039(3) 1.00000 Uiso H B_9 0.72411 0.56828 0.60368 0.039(3) 1.00000 Uiso C B_10 0.79162 0.53503 0.65140 0.039(3) 1.00000 Uiso H B_11 0.66993 0.51312 0.64020 0.039(3) 1.00000 Uiso C B_12 0.72671 0.66237 0.61710 0.039(3) 1.00000 Uiso H B_13 0.58191 0.55279 0.57712 0.039(3) 1.00000 Uiso O B_14 0.69794 0.53525 0.72404 0.039(3) 1.00000 Uiso H B_15 0.67348 0.41901 0.63465 0.039(3) 1.00000 Uiso H AB 0.97764(10) 0.03876(14) 0.11280(13) 0.0063(9) 1.00000 Uani EU CD 0.0428(2) -0.2192(3) 0.0761(3) 0.00000 1.00000 Uani CO EF 0.1596(4) 0.3101(6) 0.7087(5) 0.00000 1.00000 Uani CL loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol AB 0.0146(11) 0.0043(15) 0.00000 0.00000 0.00000 0.00000 EU CD 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 CO EF 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 CL # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #============================================================================= #============================================================================= # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================= # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./