scripts/cif_fix_values: tests/cases/cif_fix_values_112.inp data_1100914: NOTE, data item '_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0004F^2^)' was changed to 'calc'. A new data item '_refine_ls_weighting_details' was created with the value set to 'w = 1/(\s^2^(F)+0.0004F^2^)'.
data_1100914
loop_
_publ_author_name
'Willis, Anthony C.'
'Beckwith, Athelstan L.J.'
'Tozer, Matthew J.'
_publ_section_title
;
trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-1,3-oxazolidin-5-one
;
_chemical_formula_moiety         'C18 H25 N O3'
_chemical_formula_sum            'C18 H25 N O3'
_chemical_formula_weight         303.40
_chemical_name_systematic
;
trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-1,3-oxazolidin-5-one
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.959(1)
_cell_length_b                   14.956(1)
_cell_length_c                   19.737(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      31
_cell_measurement_theta_min      25
_cell_volume                     1759.0(3)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW1100/20 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    .027
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1592
_diffrn_reflns_reduction_process ?
_diffrn_reflns_theta_max         61.97
_diffrn_reflns_theta_min         3.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.59
_exptl_absorpt_correction_T_max  .824
_exptl_absorpt_correction_T_min  .933
_exptl_absorpt_correction_type   'shelx76 gaussian'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      1.146
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         .131
_refine_diff_density_min         -.108
_refine_ls_abs_structure_details
;   The absolute configuration was assigned to agree with the known chirality
    at C(3) arising from its precursor l-leucine.
;
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       3514(42)
_refine_ls_extinction_expression
'equ(22) p292 "Crystallographic Computing" (1970)'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.462
_refine_ls_goodness_of_fit_obs   1.515
_refine_ls_hydrogen_treatment    'refxyz except H332B noref'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     272
_refine_ls_number_reflns         1408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .038
_refine_ls_R_factor_obs          .034
_refine_ls_shift/esd_max         .535
_refine_ls_shift/esd_mean        .044
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0004F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .044
_refine_ls_wR_factor_obs         .042
_reflns_number_observed          ?
_reflns_number_total             ?
_reflns_observed_criterion       ?
_cod_duplicate_entry             2000169
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 22 times.

Automatic conversion script
Id: <script_name> <revision_nr> <date> <time> <author> 

The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value
'1/(\s^2^(F)+0.0004F^2^)' was changed to 'calc'. A new data item
'_refine_ls_weighting_details' was created with the value set to 'w =
1/(\s^2^(F)+0.0004F^2^)'.

Automatic conversion script
Id: <script_name> <revision_nr> <date> <time> <author> 
;
_cod_database_code               1100914
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
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
O1 .071(1) .076(1) .0342(9) .008(1) .0051(9) -.0030(9) O
C2 .060(2) .072(2) .047(1) .002(2) .013(1) -.009(1) C
C3 .038(1) .060(2) .044(1) .007(1) .001(1) -.005(1) C
N4 .037(1) .048(1) .0325(9) .0025(9) .0011(9) -.0011(9) N
C5 .043(1) .060(1) .032(1) .001(1) -.001(1) .001(1) C
O21 .094(2) .109(2) .068(1) .023(2) .038(1) -.010(1) O
C31 .061(2) .056(2) .060(2) .015(2) .005(2) -.002(1) C
C32 .075(2) .057(2) .087(2) -.005(2) .002(2) -.018(2) C
C321 .100(4) .127(4) .107(3) -.026(3) -.027(3) -.016(3) C
C322 .192(7) .084(3) .171(5) -.046(4) -.027(6) .017(3) C
C41 .037(1) .046(1) .040(1) -.004(1) .001(1) -.005(1) C
O41 .0360(9) .071(1) .054(1) .0066(9) .0028(8) .0015(9) O
C411 .042(1) .054(1) .034(1) -.000(1) .002(1) -.003(1) C
C412 .048(2) .098(2) .045(1) -.016(2) .003(1) .007(2) C
C413 .074(2) .133(3) .052(2) -.022(2) .008(2) .031(2) C
C414 .075(2) .118(3) .040(2) -.002(2) -.004(2) .014(2) C
C415 .057(2) .096(2) .043(2) -.003(2) -.008(1) -.003(1) C
C416 .049(2) .069(2) .041(1) -.010(2) -.001(1) -.002(1) C
C51 .048(2) .059(2) .049(1) .002(1) -.000(1) .007(1) C
C511 .048(2) .071(2) .097(3) -.008(2) -.003(2) .010(2) C
C512 .078(2) .083(2) .075(2) .009(2) -.005(2) .033(2) C
C513 .074(2) .055(2) .075(2) .004(2) .001(2) -.010(2) C
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
O1 .4154(4) .5699(1) .3026(0) .060(1) Uani ? ? O
C2 .5630(5) .5087(2) .3246(1) .060(2) Uani ? ? C
C3 .5350(5) .4920(2) .3997(1) .048(1) Uani ? ? C
N4 .3570(3) .5558(1) .4167(0) .039(1) Uani ? ? N
C5 .3000(5) .6122(2) .3581(1) .045(1) Uani ? ? C
O21 .6958(5) .4738(2) .2874(1) .090(2) Uani ? ? O
C31 .4869(6) .3929(2) .4143(2) .059(2) Uani ? ? C
C32 .2552(7) .3558(2) .3953(2) .073(2) Uani ? ? C
C321 .209(1) .3542(4) .3211(3) .111(4) Uani ? ? C
C322 .230(1) .2626(3) .4264(3) .149(5) Uani ? ? C
C41 .2034(4) .5476(2) .4682(1) .041(1) Uani ? ? C
O41 .0124(3) .5776(1) .4624(0) .054(1) Uani ? ? O
C411 .2826(4) .5093(2) .5334(1) .043(1) Uani ? ? C
C412 .1315(5) .4613(2) .5725(1) .064(2) Uani ? ? C
C413 .1914(7) .4324(3) .6366(2) .086(2) Uani ? ? C
C414 .3987(6) .4522(3) .6620(1) .078(2) Uani ? ? C
C415 .5494(6) .4997(2) .6241(1) .065(2) Uani ? ? C
C416 .4920(5) .5279(2) .5594(1) .053(2) Uani ? ? C
C51 .3745(5) .7097(2) .3634(1) .052(2) Uani ? ? C
C511 .6299(6) .7166(3) .3669(2) .072(2) Uani ? ? C
C512 .2881(8) .7581(3) .3000(2) .079(2) Uani ? ? C
C513 .2757(7) .7522(2) .4267(2) .068(2) Uani ? ? C
H3 .679(5) .510(2) .422(1) .06000 Uiso ? ? H
H5 .135(5) .608(2) .350(1) .06000 Uiso ? ? H
H31A .507(5) .381(2) .461(2) .07000 Uiso ? ? H
H31B .593(6) .357(2) .390(2) .07000 Uiso ? ? H
H32 .129(6) .401(3) .417(2) .09000 Uiso ? ? H
H321A .330(9) .311(4) .306(3) .14000 Uiso ? ? H
H321B .22(1) .415(4) .298(2) .14000 Uiso ? ? H
H321C .04(1) .318(3) .320(2) .14000 Uiso ? ? H
H322A .25(1) .272(4) .475(3) .19000 Uiso ? ? H
H322B .34976 .22118 .40954 .19000 Uiso calc C322 H
H322C .08(1) .234(4) .397(3) .19000 Uiso ? ? H
H412 -.007(6) .447(2) .552(2) .08000 Uiso ? ? H
H413 .096(7) .392(3) .661(2) .11000 Uiso ? ? H
H414 .447(7) .433(2) .708(2) .10000 Uiso ? ? H
H415 .722(6) .521(2) .641(2) .08000 Uiso ? ? H
H416 .588(5) .564(2) .535(1) .07000 Uiso ? ? H
H511A .683(7) .692(2) .322(2) .09000 Uiso ? ? H
H511B .689(6) .681(2) .408(2) .09000 Uiso ? ? H
H511C .678(7) .781(3) .372(2) .09000 Uiso ? ? H
H512A .143(8) .759(3) .302(2) .10000 Uiso ? ? H
H512B .345(7) .726(3) .258(2) .10000 Uiso ? ? H
H512C .361(7) .820(3) .302(2) .10000 Uiso ? ? H
H513A .337(6) .717(2) .469(2) .09000 Uiso ? ? H
H513B .115(7) .757(3) .426(2) .09000 Uiso ? ? H
H513C .329(6) .817(2) .430(2) .09000 Uiso ? ? H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? .017 .009 International_Tables_Vol_IV_Table_2.3.1
H ? 0 0 International_Tables_Vol_IV_Table_2.3.1
O ? .047 .032 International_Tables_Vol_IV_Table_2.3.1
N ? .029 .018 International_Tables_Vol_IV_Table_2.3.1
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 2 4
1 9 1
3 0 10
