3,4,5-Trihydroxybenzohydroxamic acid monohydrate, a ribonucleotide reductase inhibitor
Nielsen, B. B.; Larsen, I. K.; Acta Crystallographica Section C 49 (1993) 810–813; doi:10.1107/S0108270192011442

data_2001820
_publ_section_title
;
 3,4,5-Trihydroxybenzohydroxamic acid monohydrate, a ribonucleotide
 reductase inhibitor
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              810
_journal_page_last               813
_journal_paper_doi               10.1107/S0108270192011442
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C7 H7 N1 O5, H2 O'
_chemical_formula_sum            'C7 H9 N O6'
_chemical_formula_weight         203.15
_chemical_name_systematic
'3,4,5-trihydroxybenzohydroxamic acid, monohydrate'
_chemical_temperature_decomposition 503.0(10)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.020(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.5961(8)
_cell_length_b                   3.6323(4)
_cell_length_c                   18.5310(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    110
_cell_measurement_theta_max      46.17
_cell_measurement_theta_min      39.91
_cell_volume                     778.61(11)
_computing_data_reduction        'BEGIN, SDP (Frenz, 1982)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_structure_refinement  'LSFM, SDP (Frenz, 1982)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w/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  0.022
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4298
_diffrn_reflns_theta_max         75.00
_diffrn_reflns_theta_min         1.000
_diffrn_standards_decay_%        -4.0
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  166
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.2944
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       'rectangular thin plates'
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.819
_refine_ls_goodness_of_fit_obs   2.091
_refine_ls_hydrogen_treatment
;refall except H102 and H4  for which both positional and displacement
parameters were fixed
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1231
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+(0.02F)^2^+2.00)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          1231
_reflns_number_total             1609
_reflns_observed_criterion       >5sigma
_cod_data_source_file            ab1042.cif
_cod_data_source_block           OHBHA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '502-504 (decomp.)'. The value was changed to '503.0(10)' - the
average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '502-504 (decomp.)'. The value was changed to '503.0(10)' - the
average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+(0.02F)^2^+2.00)'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(\s^2^(F)+(0.02F)^2^+2.00)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        778.6(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C7 H9 N1 O6'
_cod_database_code               2001820