################################################################################ # cryscalc.ini : setting file for CRYSCALc # ################################################################################ [EXTERNAL APPLICATIONS] browser = "C:\Program Files\Mozilla Firefox\firefox.exe" !browser = "C:\Program Files\Google\Chrome\Application\chrome.exe" !browser = "C:\Program Files\Internet Explorer\iexplore.exe" editor = "C:\Program Files\KEDITW\KEDITW32.EXE" pdflatex = "C:\Program Files\MiKTeX 2.9\miktex\bin\x64\pdflatex.exe" convert = "C:\Program Files (x86)\ImageMagick-5.5.6-Q16\convert.exe" CIFviewer = "C:\Program Files\CCDC\CSD_2020\Mercury\mercury.exe" INSviewer = "d:\progs\wingx\bin\sxgraph.exe" XYZviewer = "C:\Program Files\CCDC\CSD_2020\Mercury\mercury.exe" [WEB ADDRESS] fps = http://www.ill.eu/sites/fullprof/ cri = www.cri.univ-rennes1.fr/ RECIPROCS = https://cdifx.univ-rennes1.fr/RECIPROCS SHELX = http://shelx.uni-goettingen.de SXL_kw = http://shelx.uni-goettingen.de/shelxl_html.php DIC_CIF = https://www.iucr.org/__data/iucr/cif/dictionaries/cif_core.dic [ARRAYS DIMENSIONS] hkl_reflections = 500000 ! max. number of hkl reflections in a file nb_scans = 50 ! max. number scans in a single crystal diffraction experiment [DEVICE] !iffractometer = APEXII AXS Bruker !diffractometer = X2S !iffractometer = KCCD diffractometer = D8 VENTURE Mo laboratory = CDIFX/ISCR (UMR6226 Rennes) radiation = X_Mo wave_A = 0.71073 temperature = 150 !wave_A = 1.54178 beam_stop_limit = 1.91 sample_holder = cryoloop fast_scan_included = 1 [USER] name = ROISNEL first_name = Thierry address = Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) \\ UMR 6226, F-35000 Rennes, France email = thierry.roisnel@univ-rennes1.fr web = www.cdifx.univ-rennes1.fr CSD_affiliation = CDIFX ISCR CNRS Univ Rennes CSD_country = France team = CDIFX/ISCR id_orcid = 0000-0002-6088-4472 [CREATE INS] temperature = 150K ! experimental temperature u_threshold = 0.1 ! atoms with U_iso > U_threshold will be excluded [PARAMETERS] i_sig = 3. threshold = 0.03 d_max_A = 3. [COMMAND LINE ARGUMENTS] create_ACE = 0 ! .ACE file for CARINE create_CEL = 0 ! .CEL file for PowderCELL create_CFL = 0 ! .CFL file for CRYSCALC create_CIF = 0 ! .CIF file create_FST = 0 ! .FST file for FPStudio create_INS = 0 ! .INS file for SHELX create_XYZ = 0 ! .XYZ (Cart. coord.) create_PDB = 0 ! .PDB (Protein Data Bank) create_CIF_PYMOL = 0 ! .CIF file for PYMOL create_PAT_PRF = 0 ! .PRF file for FullProf create_PAT_PDPF = 0 ! .pdpf file create_PCR = 1 ! .PCR file for FullProf (-2 for multipattern) extract_res_hkl = 0 ! extract .RES and .HKL from CIF file create_report_txt = 0 ! create report.sum file create_report_summ = 0 ! create report.txt file create_report_html = 0 ! create report.HTML file create_report_latex = 0 ! create report.tex and .pdf file [PROGRAMS] !tructure_solution_name = SIR97 !tructure_solution_reference = A. Altomare, M. C. Burla, M. Camalli, G. Cascarano, C. Giacovazzo, A. Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna, J. Appl. Cryst. (1999) 32, 115-119 !tructure_solution_cif_ref = SIR97 (Altomare et al., 1999) !tructure_solution_name = SHELXS-97 !tructure_solution_reference = Sheldrick G.M., Acta Cryst. A64 (2008), 112-122 !tructure_solution_cif_ref = SHELXS-97 !structure_refinement_name = SHELXL-97 !structure_refinement_reference = Sheldrick G.M., Acta Cryst. A64 (2008), 112-122 !structure_refinement_cif_ref = SHELXL-97 (Sheldrick, 2008) !tructure_refinement_name = SHELXL-2013 !tructure_refinement_reference = Sheldrick G.M., (2013) !tructure_refinement_cif_ref = SHELXL-2013 (Sheldrick, 2013) structure_solution_name = SHELXT structure_solution_reference = G. M. Sheldrick, Acta Cryst. A71 (2015) 3-8 structure_solution_cif_ref = SHELXT (Sheldrick, 2015) structure_refinement_name = SHELXL-2014 structure_refinement_reference = Sheldrick G.M., Acta Cryst. C71 (2015) 3-8 structure_refinement_cif_ref = SHELXL-2014/7 (Sheldrick, 2014) absorption_correction_name = SADABS absorption_correction_reference = Sheldrick G.M. (2014), SADABS Bruker AXS Inc., Madison, Wisconsin, USA absorption_correction_cif_ref = Sheldrick G.M. (2014), SADABS Bruker AXS Inc., Madison, Wisconsin, USA computing_molecular_graphics = SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020) computing_publication_material = CRYSCALC (T. Roisnel, local program, 2024) [OPTIONS] LOCK_wave_value = 0.02 ! lock wavelength to anticathode value update_parameters = 1 ! update parameters after transformation(cell parameters, atomic coordinates) expert_mode = 1 ! switch to expert/user mode debug_level_3 = 0 ! debug mode (level 3) hkl_statistics = 0 ! output statistics on hkl reflections !pdp_cu = 1 ! Ka1 cupper radiation for powder diffraction pattern simulation !pdp_beam = N ! N for neutrons / X for X-rays pdp_wave = 1.54 ! wavelength for powder diffraction pattern simulation skip_start_menu = 1 ! Skip CRYSCALC start menu hkl_format = 3I4,2F8.2 ! cartesian_frame_type = A ! x // a bond_str.out = 1 ! keep bond_str.out file (if =0: will be deleted) [only for experts] ref_overlap_criteria = 0.1 ! criteria on hkl index for overlapped reflections search_mono_criteria = 2.5 ! max. diff. between monoclinic angle and 90. search_mono_SG = 1 ! output only monoclinic space groups compatible with unit cell metrics Rint_centric = 1 Rint_missing_reflections = 1 ! output missing reflections atom_occ_type = 1 ! 0: %occ ; 1: n_occ*%occ atom_adp_type = 0 ! 0: B_iso ; 1: U_iso (only for CFL file) create_ool = 1 ! create OOL file (only for experts) CREATE_LOG_file = 1 ! CREATE_CFL_file = 1 ! O/1/2 [append mode] WARNING_BELL = 1 separator = tab ! tab/space/comma [ARCHIVE_AND_REPORT] CIF_format80 = 1 ! formatted line, when creating a CIF file, if more than 80 characters CIF_torsion_limit = 170. ! exclude torsion angle if greater than the limit CIF_author = 0 ! include author name and address in CIF file CIF_audit = 0 ! include audit details in CIF file Hbond_limit = 3.8 ! exclude H bonds upper than Hbond_limit include_RES_file = 1 ! include .RES file in the archive_cryscalc.cif file include_HKL_file = 1 ! include .HKL file in the archive_cryscalc.cif file include_FCF_file = 0 ! include .FCF file in the archive_cryscalc.cif file include_VRF = 0 ! include VRF syntax in the archive_cryscalc.cif file include_experimenter = 1 ! include experimenter name in the archive_cryscalc.cif file report_header = 1 ! write header in structural report report_details = 1 ! write details report_diffraction_frame = 1 report_crystal_picture = 1 report_structure_ORTEP = 1 report_CCDC = 0 report_ACQ = 1 latex_cmb = 1 ! use Computer Modern Bright font in LaTeX report latex_sans_serif = 1 ! use Sans Serif font in LaTeX report report_logo_2 = ISCR_PRTS.png report_logo_3 = vide.png report_logo_4 = CNRS_2023.png report_logo_5 = UR_logo.png !latex_title_back_color = #e3e6f7 ! Main title background color in LaTex report !latex_title_text_color = #580a0a ! Main title text color in LaTex report !latex_title_border_color = #000000 ! Main title text color in LaTex report !latex_title1_back_color = #fafafa ! Title background color in LaTex report !latex_title1_text_color = #580a0a ! Title background text in LaTex report !latex_title1_border_color = #fafafa ! Title background text in LaTex report !latex_title1_text_center = 0 ! Title text centering (0/1) !latex_title_back_color = #e3e6f7 ! Main title background color in LaTex report latex_title_back_color = #dedede ! Main title background color in LaTex report latex_title_text_color = #580a0a ! Main title text color in LaTex report latex_title_border_color = #000000 ! Main title text color in LaTex report latex_title1_back_color = #fafafa ! Title background color in LaTex report latex_title1_text_color = #580a0a ! Title background text in LaTex report latex_title1_border_color = #fafafa ! Title background text in LaTex report latex_title1_text_center = 1 ! Title text centering (0/1) [PATTERN SIMULATION (Pseudo-Voigt profile)] X_profile_U = 0.0055 X_profile_V = -0.0015 X_profile_W = 0.0036 X_profile_eta0 = 0.3 X_profile_eta1 = 0. X_profile_TCH_U = 0.0046 ! Profile parameters for Voigt (TCH) function X_profile_TCH_V = 0.0375 ! HG**2 = U*TAN**2(theta) + V*TAN(theta) + W X_profile_TCH_W = 0.0027 ! HL = X*TAN(Theta) + Y/cos(Theta) + Z X_profile_TCH_X = 0. X_profile_TCH_Y = 0.014 X_profile_TCH_Z = 0. X_pattern_step = 0.01 X_pattern_scale = 0.001 X_pattern_background = 31.501 4.8046 30.524 -200.18 212.64 X_pattern_Xmin = 0. X_pattern_Xmax = 120. N_profile_U = 0.0146 N_profile_V = -0.0375 N_profile_W = 0.0475 N_profile_eta0 = 0.01 N_profile_eta1 = 0. N_profile_TCH_U = 0.0097 ! Profile parameters for Voigt (TCH) function N_profile_TCH_V = -0.0356 ! HG**2 = U*TAN**2(theta) + V*TAN(theta) + W N_profile_TCH_W = 0.0493 ! HL = X*TAN(Theta) + Y/cos(Theta) + Z N_profile_TCH_X = 0. N_profile_TCH_Y = 0.0089 N_profile_TCH_Z = 0. N_pattern_step = 0.025 N_pattern_scale = 1. N_pattern_background = 50. N_pattern_Xmin = 0. N_pattern_Xmax = 120. particles_size = 999. strains = 0. plot_DSF = 0. plot_PRF = 0 plot_XY = 0 PRF_header = 1 profile_function = PV ! PV / TCH !pdp_cu = 1 ! Ka1 cupper radiation for powder diffraction pattern simulation pdp_beam = X ! N for neutrons / X for X-rays !pdp_wave = 1.4 ! wavelength for powder diffraction pattern simulation !pdp_norma = 2500. [USER TRANSFORMATION MATRICES] MAT_1 = 2. 0. 0. 0. 1. 0. 0. 0. 1. ! 2abc MAT_2 = 1. 0. 0. 0. 2. 0. 0. 0. 1. ! a2bc MAT_3 = 1. 0. 0. 0. 1. 0. 0. 0. 2. ! ab2c MAT_4 = 2. 0. 0. 0. 2. 0. 0. 0. 2. ! 2a2b2c MAT_5 = 0. 0. -1. 0. 1. 0. 1. 0. 1. ! C_to_I MAT_6 = 1. 0. 1. 0. 1. 0. -1. 0. 0. ! I_to_C [USER SHORTCUTS] RCJ = READ_CIF job.cif RIJ = READ_INS job.ins CALC = DOS calc ! windows calculator MAX_10 = GEN_HKL theta_min=0. theta_max=10 out_10 MAX_3 = GEN_HKL theta_min=0. theta_max=3 out PAT_10_80 = GEN_HKL 2theta_min=10. 2theta_max=80