Redetermination of 4-Hydroxy-3-nitrobenzenearsonic Acid
Nuttall, R. H.; Hunter, W. N.; Acta Crystallographica Section C 51 (1995) 2342–2344; doi:10.1107/S0108270195007542

data_2004100
_publ_section_title
;
 Redetermination of 4-Hydroxy-3-nitrobenzenearsonic Acid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2342
_journal_page_last               2344
_journal_paper_doi               10.1107/S0108270195007542
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C6 H6 As N O6'
_chemical_formula_weight         263.04
_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                101.47(3)
_cell_angle_beta                 95.59(2)
_cell_angle_gamma                92.24(2)
_cell_formula_units_Z            2
_cell_length_a                   6.658(1)
_cell_length_b                   11.528(2)
_cell_length_c                   5.695(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      13
_cell_volume                     425.58(19)
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1129
_diffrn_reflns_theta_max         60.1
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.566
_exptl_absorpt_correction_T_max  1.04
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type
'empirical, refined from \DF (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.29
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.06
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1020
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.082
_reflns_number_observed          1020
_reflns_number_total             1034
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bm1011.cif
_cod_data_source_block           bm1011a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 4F~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 =
4F~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        425.6(3)
_cod_database_code               2004100