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One interesting observation is that gcd(p, q) is always 1 if p and q are prime. However, gcd(x, y) can also be 1 if x and y are not prime but just don't have any divisors in common. For example, gcd(16, 27) = 1 because there. Acronym Definition; PPT: Power Point File format/extension (Microsoft) PPT: Parts Per Thousand: PPT: Parts Per Trillion: PPT: Program Properties Table (MVS Operating System) PPT: People's Party of Timor (East Timor) PPT. CONTRACT AIRCRAFT REPAIR. A HANDBOOK FOR SYSTEM PROGRAM OFFICES. PROGRAMMED DEPOT MAINTENANCE. Shifting Roles and Responsibilities between the Government and Industry. SHELXL instructions. L. S. Other lines. All characters following '!' or '=' in an instruction line. The SHELXL- 9. 7 instructions TIME, HOPE and MOLE have been deprecated. This causes further input to be taken from. END instruction is encountered in that. The input instructions from such an 'include' file are. NOT contain. FVAR, BASF, EXTI or. SWAT instructions or atoms (except inside a. FRAG.. FEND section) since this would. This facility is primarily intended for. LAUE instructions that would. Such include files may call further files using '+filename' but. Instructions in square. There may be more than one. SYMM, SFAC and DISP. Atom instructions begin with an atom name (up to 4 characters, of. SHELXL. instructions, and terminated by at least one blank) followed by a scattering. Note that different program systems may differ in. Uij components! The exponential factor takes the form. An atom is specified as follows in the . To fix any atom parameter, add 1. Thus the site occupation. The site occupation factor for an. International Tables, Volume A) and divided by the multiplicity of the. For example an atom on a fourfold axis will. If any atom parameter is given as (1. Note that there is no fv. FVAR instruction is occupied by the. If m is. negative, the parameter is interpreted as p. In SHELX- 7. 6, it was necessary to use free variables and coordinate fixing in this. If the user applies (correct or incorrect) special position. Thus the accidental. Uij term of an atom on a special position. All that is necessary is to specify atomname. ANIS command, the appropriate Uij. If sof is left out, it will be fixed at the. It may still be necessary to apply constraints by hand to handle disorder; a common. Similarly. if a special position with 2/m symmetry is occupied by. Ca. 2+ and Ba. 2+, the. In this case it would. EADP instruction to equate the. If an isotropic U is given as - T, where T is in the range 0. T < 5, it is. fixed at T times the Ueq of the previous atom not. The resulting U- value is not refined independently but is. Back to List. ABIN n. Reads h, k, l, A and B from the file name. A and B are the real. This file is read in free. Any. following information in this file is ignored and may be used for comments. The. reflections may be in any order, duplicates and systematic absences are ignored. At least one equivalent of each. In the case of twinning, the A and B. Thus the . fcf file created using. LIST 8, which has already been 'detwinned' and. Friedel's law only for centrosymmetric structures) but still contains. The input A and B values are multiplied by. If n. 2 is omitted, U. A and B values should be on an absolute scale of electrons. SUMP restraints may be applied to these free. The partial structure factor contributions might come from a solvent mask. BOND, FMAP 2. MERG 2, PLAN and LIST. FMAP. MERG or LIST instructions or with a positive. OMIT s threshold. A warning message appears if the cell contents. UNIT instruction are not consistent with the atom list. The default is the. In addition the completeness is. SHELXL ignores. systematic absences and the reflection 0,0,0 when calculating the completeness. Two keywords may apper on the ACTA instruction in addition to numerical. This should only be. It is. scientifically very desirable that the full data are deposited and archived. This makes. the lists of bond lengths and angles etc. The use of the TABS keyword may cause atom names. Back to List. AFIX mn d. The digits mn of the AFIX. The options for idealizing hydrogen atom positions depend on the. CONN. PART; this can also be used to generate hydrogen atoms. U is not. applied if the atom is already anisotropic, but is used if an isotropic atom. ANIS. Any legal U value. Ueq of the preceding normal atom). Each AFIX. instruction must be followed by the required number of hydrogen or other. Although AFIX instructions were intended for placing hydrogen atoms, it. AFIX 3. 0, 1. 20 or 1. CF3. groups. However these may not be refined with a riding model because the. The use. of DFIX or SADI is recommended, e. Alternatively, if no second. AFIX 6 or AFIX 9 rigid group could be used. There must be three. This option is also suitable for a riding. If there is no such bond (e. AFIX 4. 3. before the H atom. If the oxygen is. If it is attached to an aromatic ring, both positions in the plane are. The final choice is based on forming the 'best' hydrogen bond to a. The algorithm involves generating a. O- H vector, then finding. N, O, F or Cl atom to this position, taking symmetry equivalents into. If another atom that (according to the connectivity table) is bonded to the. N, O, F or Cl atom, is nearer to the ideal position, the N, O, F or Cl atom is not. Suitable for riding model refinement. AFIX 9. 3 before the two H atoms). This AFIX must be followed. The default d is 1. AFIX 1. 09) would be appropriate, and would. The. atoms should be numbered as a symmetrical figure of eight, starting with the alpha C. The corresponding occupation factors should. If HFIX is used to generate an AFIX. AFIX 1. 2n is suitable. CH3 component, then the three for the other, so that. The six hydrogens should have the. PART number as the carbon to which they are attached (e. If the coordinates of the first hydrogen atom are non- zero, they define the. Otherwise (or if the AFIX instruction is being. HFIX) a structure- factor calculation is performed without the hydrogen. This is usually followed by refinement of the torsion. AFIX 1. 37). If the coordinates of. Otherwise. (or if HFIX was used to set up the AFIX instruction) the torsion angle is chosen that. Since this torsion angle is unlikely to be. AFIX 1. 47. before the H atom). The hydrogen atom is placed on the vector that. Usually refined with the riding model. FRAG.. FEND section must precede the. AFIX instruction in the '. AFIX instructions with the same m corresponding to a single. FRAG.. FEND section. When a group is fitted (m=5, 6, 1. Atoms with all three zero. Any three or more non- colinear atoms may be used as target. Riding (n=3,4) and rotating (n=7,8) hydrogen atoms, but not other idealized groups. For n=4. and 8, the angles are re- idealized but the (refined) X- H bond length is retained. AFIX instruction). TEMP) is used instead. The same shifts are applied to the coordinates of both. The atom on which riding. The X- H vector direction does not change. This constraint requires better. X- H distances. caused by libration and bonding effects. If there is more than one equivalent hydrogen. X- H distance (e. This is. automatically generated for the atoms following an n=6 or n=9 atom, so does not need. AFIX 3. 5 before the first. AFIX 6 or 9 before the preceding carbon). The motion of the atoms of this rotating group is a combination. This constraint is intended for - OH, - CH3. CF3 groups. X may be part of a rigid. AFIX n=5 following the n=7 atoms. DFIX and. SADI restraints may be useful for the X- H distances. This. constraint is useful for - CF3 groups or for. CH3 groups with good data. It is useful. BF4 groups, which may show appreciable librational. Subsequent atoms in this type of rigid group. AFIX. instruction is inserted between the atoms. Riding atoms are not permitted inside. Only the pivot atom coordinates may be fixed (by adding. A rigid group or set of dependent hydrogens must always be followed by AFIX 0. AFIX instruction). Leaving out AFIX 0 by mistake is a common cause of. Back to List. ANIS n The next n isotropic non- hydrogen atoms are made anisotropic, generating. Uij if required. Intervening. A negative n has the same effect. Note that names may include '$' followed by a. SFAC); 'ANIS $CL' would make all. Since ANIS, like other instructions, applies to the. ANIS. ANIS must precede the atoms. ANIS on its own, with neither a number nor names as. Back to List. ANSC six coefficients. Applies anisotropic scaling. This is only usually of practical use for isotropic. ADPs, though it might be applicable in cases where only the heavy atoms. In the first job, ANSC is entered without any parameters. Although six parameters are required, the. Back to List. ANSR anres. This instruction will rarely be needed because the. Back to List. BASF scale factors. Relative batch scale factors are included in the least- squares refinement based. For batch number BN, the. Fc. For batch number one (or zero). Fc is multiplied by the overall scale factor, but not. The least- squares matrix will be singular if there are no. BN=1 (or zero), so the program considers this to be an error. Note. that BASF scale factors, unlike the overall scale factor (see FVAR). F. For twinned crystals, i. The program now. allows BASF parameters to become negative, though of course they should always be. Back to List. BIND atom. The specified 'bond' (which may be of any length) is added to the connectivity. Only one of the two atoms may be an equivalent atom. BIND m n. Atoms in PART m may bond to atoms in PART n. This extends the PART rules. PARTs within PARTs' to be defined. These PART numbers may be. Back to List. BLOC n. If n. 1 or n. 2 are positive, the x, y and z parameters of the named atoms are refined. If n. 1 or n. 2 are negative, the occupation and. Not more than two such cycle numbers. BLOC instruction, but the same atoms may be mentioned in. BLOC instructions. To refine both x, y and z as well as displacement. A BLOC instruction with no atom names applies to. The pattern of blocks is repeated after the. L. S. If a cycle number less than the maximum . The overall scale, batch/twin. SWAT parameters and free. Riding (hydrogen) atoms and atoms. For example, a polypeptide consisting of 3. RESI instructions) could be refined efficiently as follows. BLOC - 2 N. The geometric parameters would refine in cycles 1,4,7 . In this example it is assumed that. N and the last is O. An alternative good blocking. Uij parameters, and to add a fourth cycle in which all xyz but no Uij. BLOC 1 - 1 N. Such a BLOC instruction takes. BLOC instructions, irrespective of their order in the . 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