# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_2 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 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 zn 14.07430 3.26550 7.03180 0.23330 5.16250 10.31630 2.41000 58.70970 1.30410 -1.61200 0.67800 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 0.34800 0.70200 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 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 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 #============================================================================= # 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 11.6054(7) _cell_length_b 4.7405(2) _cell_length_c 17.6281(15) _cell_angle_alpha 90.00000 _cell_angle_beta 116.713(3) _cell_angle_gamma 90.00000 _cell_volume 866.31(10) _cell_formula_units_Z ? _cell_measurement_temperature ? _cell_special_details ; ? ; # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_source 'Bruker Kristalloflex 780 generator with fixed Cu anode 2.2 kW' _diffrn_radiation_type 'Cu K\a' _diffrn_source_target Cu _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 'LynxEye' _pd_meas_scan_method step _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 1746 _pd_meas_2theta_range_min 5.10000 _pd_meas_2theta_range_max 40.00000 _pd_meas_2theta_range_inc 0.020011 #============================================================================= # 8. REFINEMENT DATA # 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 12.7847 _pd_proc_ls_prof_wR_factor 17.3937 _pd_proc_ls_prof_wR_expected 13.9262 # 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 16.8771 _pd_proc_ls_prof_cwR_factor 21.3286 _pd_proc_ls_prof_cwR_expected 17.0767 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 1.5600 _pd_proc_ls_prof_echi2 1.7135 # Items related to LS refinement _refine_ls_R_I_factor 4.5388 _refine_ls_number_reflns 94 _refine_ls_number_parameters 19 _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 5.0155 _pd_proc_2theta_range_max 39.9155 _pd_proc_2theta_range_inc 0.020011 _pd_proc_wavelength 1.540560 _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 Zn1 0.50000 0.1886(14) 0.25000 0.02533 1.00000 Uiso Zn Cl1 0.4067(7) 0.4600(15) 0.3113(5) 0.03800 1.00000 Uiso Cl N1 0.36095 -0.06710 0.15462 0.03800 1.00000 Uiso N C1 0.30404 0.09556 0.07530 0.03800 1.00000 Uiso C C2 0.21197 0.30204 0.06327 0.03800 1.00000 Uiso C C3 0.34207 0.04351 0.01199 0.03800 1.00000 Uiso C H1 0.29594 -0.11892 0.17057 0.07599 1.00000 Uiso H H2 0.40043 -0.23274 0.14706 0.07599 1.00000 Uiso H H3 0.18198 0.34323 0.11318 0.07599 1.00000 Uiso H H4 0.41464 -0.11926 0.02149 0.07599 1.00000 Uiso H # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies.