Structures of 4-hydroxyimino-4-phenylbutanoic acid, C~10~H~11~NO~3~ (I), and 5-hydroxyimino-5-phenylpentanoic acid, C~11~H~13~NO~3~ (II), at 223 K
Maurin, J.K.; Paul, I.C.; Curtin, D.Y.; Acta Crystallographica Section C 50 (1994) 78–81; doi:10.1107/S0108270193005967

data_2009360
_publ_section_title
;
 Structures of 4-hydroxyimino-4-phenylbutanoic acid, C~10~H~11~NO~3~
 (I), and 5-hydroxyimino-5-phenylpentanoic acid, C~11~H~13~NO~3~ (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       \w-\q
_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/[\s^2^(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