#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/93/2009360.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009360
loop_
_publ_author_name
'Maurin, J.K.'
'Paul, I.C.'
'Curtin, D.Y.'
_publ_section_title
;
 Structures of 4-hydroxyimino-4-phenylbutanoic acid, C₁₀H₁₁NO₃
 (I), and 5-hydroxyimino-5-phenylpentanoic acid, C₁₁H₁₃NO₃ (II),
 at 223 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              78
_journal_page_last               81
_journal_paper_doi               10.1107/S0108270193005967
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H11 N O3'
_chemical_formula_weight         193.20
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 114.380(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.242(3)
_cell_length_b                   5.869(2)
_cell_length_c                   14.812(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    223.0(10)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     969.3(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3274
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       Prismatic
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none?
_refine_ls_goodness_of_fit_obs   1.471
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1978
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=2.013/[σ²(F)+0.00035(F)²]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          1978
_reflns_number_total             2825
_reflns_observed_criterion       F>3.92\s(F)
_cod_data_source_file            ab1067.cif
_cod_data_source_block           ab1067_structure_1_of_2
_cod_depositor_comments
;

  Adding the _atom_site_type_symbol data item to prevent confusion
  between hydrogen and holmium.

  Andrius Merkys
  2013-10-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=2.013/[\s^2^(F)+0.00035(F)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=2.013/[\s^2^(F)+0.00035(F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        969.32
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009360
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C C1 .34770(10) .2954(2) .54291(8) .0270(6)
C C2 .31270(10) .2418(3) .62670(10) .0321(7)
C C3 .35870(10) .0091(2) .67190(10) .0298(7)
C C4 .31640(10) -.0582(2) .75032(8) .0258(6)
C C5 .22250(10) -.2343(2) .73020(9) .0278(6)
C C6 .23200(10) -.3950(3) .80250(10) .0328(6)
C C7 .1436(2) -.5573(3) .78390(10) .0430(9)
C C8 .0442(2) -.5600(3) .69480(10) .0468(9)
C C9 .03410(10) -.4032(3) .62260(10) .0423(9)
C C10 .12330(10) -.2423(3) .63890(10) .0355(7)
N N1 .35770(10) .0268(2) .83798(7) .0276(5)
O O1 .44852(8) .1870(2) .85498(7) .0348(5)
O O2 .42099(8) .1855(2) .52540(7) .0373(6)
O O3 .28983(9) .4729(2) .48961(7) .0348(5)
H H2a .2270(10) .252(3) .6020(10) .042(4)
H H2b .3450(10) .363(3) .6770(10) .051(5)
H H3a .443(2) .014(3) .7000(10) .042(4)
H H3b .3350(10) -.101(3) .6210(10) .033(4)
H HC6 .3020(10) -.388(3) .8650(10) .031(4)
H HC7 .149(2) -.670(3) .8360(10) .054(5)
H HC8 -.017(2) -.669(3) .6810(10) .068(6)
H HC9 -.032(2) -.405(3) .5630(10) .059(5)
H HC10 .1160(10) -.135(3) .5880(10) .047(4)
H HO1 .4600(10) .238(3) .9150(10) .072(6)
H HO3 .315(2) .489(4) .4370(10) .053(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C2 C1 O2 123.50(10) yes
C2 C1 O3 113.10(10) yes
O2 C1 O3 123.40(10) yes
C1 C2 C3 111.80(10) yes
C2 C3 C4 113.10(10) yes
C3 C4 C5 120.80(10) yes
C3 C4 N1 124.10(10) yes
C5 C4 N1 115.00(10) yes
C4 C5 C6 120.30(10) yes
C4 C5 C10 120.70(10) yes
C6 C5 C10 118.90(10) yes
C5 C6 C7 120.20(10) yes
C6 C7 C8 120.5(2) yes
C7 C8 C9 119.8(2) yes
C8 C9 C10 120.50(10) yes
C5 C10 C9 119.90(10) yes
C4 N1 O1 113.30(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1.503(2) yes
C2 C3 1.523(2) yes
C3 C4 1.506(2) yes
C4 C5 1.482(2) yes
C5 C6 1.396(2) yes
C6 C7 1.382(2) yes
C7 C8 1.378(2) yes
C8 C9 1.376(2) yes
C5 C10 1.396(2) yes
C9 C10 1.388(2) yes
C1 O2 1.217(2) yes
C1 O3 1.323(2) yes
C4 N1 1.2840(10) yes
O1 N1 1.3980(10) yes
