# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_CuAlF5H20_AmTAZ _database_code_depnum_ccdc_archive 'CCDC 924941' #TrackingRef '17851_web_deposit_cif_file_0_adil_1361185248.Adil_CuAlF5_AmTAZ.cif' #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ' C4 H8 Al Cu F5 N8 O ' _chemical_formula_sum ' C4 H8 Al Cu F5 N8 O ' _chemical_formula_weight 369.71 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 c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560 0.01700 0.00900 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900 0.02900 0.01800 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 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 cu+2 11.81680 3.37484 7.11181 0.24408 5.78135 7.98760 1.14523 19.89700 1.14431 -2.01900 0.58900 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 al+3 4.17448 1.93816 3.38760 4.14553 1.20296 0.22875 0.52814 8.28524 0.70679 0.20400 0.24600 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 f-1 3.63220 5.27756 3.51057 14.73530 1.26064 0.44226 0.94071 47.34370 0.65340 0.06900 0.05300 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 o-1 4.19160 12.85730 1.63969 4.17236 1.52673 47.01790 -20.30700 -0.01404 21.94120 0.04700 0.03200 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 Orthorhombic _symmetry_space_group_name_H-M 'I m a 2' _symmetry_space_group_name_Hall 'I 2 -2a' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' x,y,z -x+1/2,y,z x+1/2,-y,z -x,-y,z x+1/2,y+1/2,z+1/2 -x,y+1/2,z+1/2 x,-y+1/2,z+1/2 -x+1/2,-y+1/2,z+1/2 _cell_length_a 16.3306(3) _cell_length_b 8.9356(3) _cell_length_c 8.2884(2) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 1209.47(5) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _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 ? #============================================================================= # 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_ambient_temperature 298 _diffrn_source 'classical X-ray tube' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector " X'celerator PANanalytical" _diffrn_detector_type ' CCD' _pd_meas_scan_method 'step scan ' _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 4413 _pd_meas_2theta_range_min 4.00000 _pd_meas_2theta_range_max 79.00000 _pd_meas_2theta_range_inc 0.017000 #============================================================================= # 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 2.8158 _pd_proc_ls_prof_wR_factor 3.9087 _pd_proc_ls_prof_wR_expected 1.4921 # 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 11.1727 _pd_proc_ls_prof_cwR_factor 10.1375 _pd_proc_ls_prof_cwR_expected 3.8698 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 6.8626 _pd_proc_ls_prof_echi2 7.0567 # Items related to LS refinement _refine_ls_R_I_factor 5.7535 _refine_ls_number_reflns 521 _refine_ls_number_parameters 31 _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 3.8884 _pd_proc_2theta_range_max 78.8884 _pd_proc_2theta_range_inc 0.017000 _pd_proc_wavelength 1.540510 _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_cell_refinement 'McMaille (Le Bail, 2004)' _computing_structure_solution 'ESPOIR (Le Bail, 2001)' _computing_structure_refinement 'FULLPROF (Rodriguez-Carvajal, 1993)' _computing_molecular_graphics 'DIAMOND, ' _computing_publication_material 'PLATON (Spek, 2003)' #============================================================================= # 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 AT1 0.10205 0.23140 0.15310 0.0502(19) 1.00000 Uiso C AT2 -0.01221 0.22358 0.28127 0.0502(19) 1.00000 Uiso C AT3 0.10362 0.34133 0.25426 0.0502(19) 1.00000 Uiso N AT4 0.03049 0.33755 0.33885 0.0502(19) 1.00000 Uiso N AT5 0.03114 0.15419 0.16461 0.0502(19) 1.00000 Uiso N AT6 -0.08859 0.18580 0.32656 0.0502(19) 1.00000 Uiso N AT7 -0.11366 0.23768 0.39875 0.10261 1.00000 Uiso H AT8 -0.11235 0.10984 0.28330 0.10261 1.00000 Uiso H AT9 0.14269 0.40480 0.26689 0.10261 1.00000 Uiso H AT10 0.14417 0.20848 0.08177 0.10261 1.00000 Uiso H Cu1 0.00000 0.00000 0.00000 0.00000 1.00000 Uani Cu+2 Al1 0.75000 0.0645(7) 0.0182(17) 0.00000 1.00000 Uani Al+3 Fa 0.75000 0.0691(11) 0.8022(18) 0.00000 1.00000 Uani F-1 Fb 0.6393(2) 0.0634(6) 0.9814(11) 0.00000 1.00000 Uani F-1 O 0.75000 0.2850(10) 0.0249(17) 0.00000 1.00000 Uani O-1 Fd 0.75000 0.8640(7) 0.0232(15) 0.00000 1.00000 Uani F-1 Fc 0.75000 0.0806(11) 0.2352(17) 0.00000 1.00000 Uani F-1 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 Cu 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Cu+2 Al 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Al+3 Fa 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 F-1 Fb 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 F-1 O 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O-1 Fd 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 F-1 Fc 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 F-1 # 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 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./