4-(Acetylamino)-3-hydroxy-5-nitrobenzoic Acid
Jedrzejas, M. J.; Luo, M.; Singh, S.; Brouillette, W. J.; Air, G. M.; Acta Crystallographica Section C 51 (1995) 1910–1912; doi:10.1107/S0108270195003258

data_2003947
_publ_section_title
;
 4-(Acetylamino)-3-hydroxy-5-nitrobenzoic Acid
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1910
_journal_page_last               1912
_journal_paper_doi               10.1107/S0108270195003258
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C9 H8 N2 O6'
_chemical_formula_weight         240.172
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                98.370(10)
_cell_angle_beta                 109.590(10)
_cell_angle_gamma                105.980(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4840(10)
_cell_length_b                   10.7350(10)
_cell_length_c                   7.1191(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      39.62
_cell_measurement_theta_min      30.09
_cell_volume                     499.84(12)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .049
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -08
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -012
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1619
_diffrn_reflns_theta_max         65.5
_diffrn_standards_decay_%        '0.059% h^-1^'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .114
_exptl_absorpt_correction_T_max  .9972
_exptl_absorpt_correction_T_min  .9778
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'Yellowish and transparent'
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       Irregular
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .44
_exptl_crystal_size_min          .15
_refine_diff_density_max         .265
_refine_diff_density_min         -0.253
_refine_ls_extinction_coef       'g = 1.4657E-6'
_refine_ls_extinction_method     'F~c~ = F~c~/(1 + gI~c~)'
_refine_ls_goodness_of_fit_obs   2.43
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1376
_refine_ls_R_factor_obs          .0517
_refine_ls_shift/esd_max         .00035
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4(F~o~)^2^/[\s^2^(F~o~)]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0647
_reflns_number_observed          1376
_reflns_number_total             1449
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pt1001.cif
_cod_data_source_block           pt1001a
_cod_depositor_comments
;

  Adding _atom_site_type_symbol tag to prevent confusion between Ho and
  H atoms

  Andrius Merkys
  2013-10-22

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4(F~o~)^2^/[\s^2^(F~o~)]^2^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4(F~o~)^2^/[\s^2^(F~o~)]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        499.8(2)
_cod_database_code               2003947