#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001820.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2001820
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 810
_journal_page_last 813
; Ingrid Kj\o ller Larsen
;
_publ_section_title
; 3,4,5-Trihydroxybenzohydroxamic Acid Monohydrate, a Ribonucleotide Reductase
  Inhibitor.
;
loop_
_publ_author_name
'Nielsen, Bettina Bryde'
'Kj\o ller Larsen, Ingrid'
_chemical_name_systematic
;3,4,5-trihydroxybenzohydroxamic acid, monohydrate
;
_chemical_name_common ?
_chemical_formula_moiety 'C7 H7 N1 O5, H2 O'
_chemical_formula_sum 'C7 H9 N1 O6'
_chemical_formula_structural ?
_chemical_formula_analytical ?
_chemical_formula_weight 203.15
_chemical_melting_point '502-504 (decomp.)'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_space_group_name_Hall ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
_cell_length_a 11.5961(8)
_cell_length_b 3.6323(4)
_cell_length_c 18.5310(10)
_cell_angle_alpha 90.0
_cell_angle_beta 94.020(6)
_cell_angle_gamma 90.0
_cell_volume 778.6(2)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 22
_cell_measurement_theta_min 39.91
_cell_measurement_theta_max 46.17
_cell_measurement_temperature 110
_exptl_crystal_description 'rectangular thin plates'
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.40
_exptl_crystal_size_mid 0.10
_exptl_crystal_size_min 0.04
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.733
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_F_000 424
_exptl_absorpt_coefficient_mu 1.2944
_exptl_absorpt_correction_type ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_ambient_temperature 110
_diffrn_radiation_type 'Copper K\a'
_diffrn_radiation_wavelength 1.5418
_diffrn_radiation_source xray_tube
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device 'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method \w/2\q
_diffrn_reflns_number 4298
_diffrn_reflns_av_R_equivalents 0.022
_diffrn_reflns_av_sigmaI/netI ?
_diffrn_reflns_theta_min 1.000
_diffrn_reflns_theta_max 75.00
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_k_min -4
_diffrn_reflns_limit_k_max 4
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_reduction_process ?
_diffrn_standards_number 3
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time 166
_diffrn_standards_decay_% -4.0
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 1 -2
0 1 3
2 0 2
_reflns_number_total 1609
_reflns_number_observed 1231
_reflns_observed_criterion '>5sigma'
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type full
_refine_ls_R_factor_all ?
_refine_ls_R_factor_obs 0.045
_refine_ls_wR_factor_all ?
_refine_ls_wR_factor_obs 0.064
_refine_ls_goodness_of_fit_all ?
_refine_ls_goodness_of_fit_obs 2.091
_refine_ls_restrained_S_all ?
_refine_ls_restrained_S_obs ?
_refine_ls_number_reflns 1231
_refine_ls_number_parameters 155
_refine_ls_number_restraints ?
_refine_ls_number_constraints ?
_refine_ls_hydrogen_treatment
;refall except H102 and H4  for which both positional and displacement
parameters were fixed
;
_refine_ls_weighting_scheme '1/(\s^2^(F)+(0.02F)^2^+2.00)'
_refine_ls_shift/esd_max 0.00
_refine_ls_shift/esd_mean ?
_refine_diff_density_max 0.798
_refine_diff_density_min -0.819
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0.017 0.009 International_Tables_Vol_IV_Table_2.3.1
H ? 0 0 International_Tables_Vol_IV_Table_2.3.1
N ? 0.029 0.018 International_Tables_Vol_IV_Table_2.3.1
O ? 0.047 0.032 International_Tables_Vol_IV_Table_2.3.1
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_type_symbol
O3 0.42630(10)
 0.5576(6) 0.37376(8) Beq ? ? ? ? O
O4 0.39930(10)
 0.2770(6) 0.50631(9) Beq ? ? ? ? O
O5 0.17970(10)
 0.0761(5) 0.54529(8) Beq ? ? ? ? O
O7 0.01540(10)
 0.4181(5) 0.24199(8) Beq ? ? ? ? O
O9 -0.18310(10)
  0.6263(6) 0.29423(9) Beq ? ? ? ? O
O10 0.3516(2) -0.2028(7) 0.63580(10)
   Beq ? ? ? ? O
N8 -0.0858(2) 0.5377(6) 0.33900(10)
  Beq ? ? ? ? N
C1 0.1130(2) 0.3939(6) 0.36090(10)
 Beq ? ? ? ? C
C2 0.2219(2) 0.4892(7) 0.33950(10)
 Beq ? ? ? ? C
C3 0.3175(2) 0.4545(7) 0.38820(10)
 Beq ? ? ? ? C
C4 0.3057(2) 0.3120(6) 0.45730(10)
 Beq ? ? ? ? C
C5 0.1964(2) 0.2138(6) 0.47800(10)
 Beq ? ? ? ? C
C6 0.0999(2) 0.2586(6) 0.43020(10)
 Beq ? ? ? ? C
C7 0.0114(2) 0.4496(6) 0.30840(10)
 Beq ? ? ? ? C
H2 0.231(2) 0.604(9) 0.2920(10)
  Biso ? ? ? ? H
H3 0.432(2) 0.650(9) 0.3330(10)
  Biso ? ? ? ? H
H4 0.461 0.332 0.484 Biso ? ? ? ? H
H5 0.254(3) 0.020(10)
0.567(2) Biso ? ? ? ? H
H6 0.026(2) 0.196(8) 0.4430(10)
  Biso ? ? ? ? H
H8 -0.088(3) 0.620(10)
 0.383(2) Biso ? ? ? ? H
H9 -0.232(3) 0.480(10)
 0.307(2) Biso ? ? ? ? H
H101 0.388(4) -0.12(2) 0.672(2) Biso ? ? ? ? H
H102 0.400 -0.416 0.617 Biso ? ? ? ? H