#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/51/2005103.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005103
loop_
_publ_author_name
'Nuttall, R. H.'
'Hunter, W. N.'
_publ_section_title
;
 p-Arsanilic Acid, a Redetermination
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1681
_journal_page_last               1683
_journal_paper_doi               10.1107/S010827019501657X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C6 H8 As N O3'
_chemical_formula_weight         217.06
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 101.190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.241(2)
_cell_length_b                   6.2140(10)
_cell_length_c                   8.6430(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      29.05
_cell_measurement_theta_min      21.03
_cell_volume                     381.50(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1988)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'MITHRIL (Gilmore, 1984); DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1014
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        'no significant variation'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.75
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_type   '\DF (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.66
_refine_ls_goodness_of_fit_obs   1.04
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     99
_refine_ls_number_reflns         537
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/(a+|Fₒ|+c|Fₒ|²), a = 2Fmin, c = 2/Fₘₐₓ'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          537
_reflns_number_total             543
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cf1008.cif
_cod_data_source_block           cf1008a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(a+|F~o~|+c|F~o~|^2^), a =
2F~min~, c = 2/F~max~' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/(a+|F~o~|+c|F~o~|^2^), a = 2F~min~, c = 2/F~max~'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        381.50(10)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005103
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
As .16284(9) .0 .18292(6) 1.64(4)
O1 .3398(8) -.0623(8) .0953(5) 2.3(2)
O2 -.0454(8) -.0965(9) .0926(6) 2.2(2)
O3 .1476(9) .2778(13) .1994(7) 3.2(4)
N .3291(10) -0.3452(12) .8588(9) 1.8(2)
C1 .2128(11) -.0951(12) .3967(9) 1.5(3)
C2 .2887(13) -0.3006(14) .4248(9) 2.3(4)
C3 .3238(10) -0.3785(12) .5774(8) 2.0(3)
C4 .2917(13) -0.2525(13) .6981(8) 2.0(3)
C5 .2280(15) -.0479(10) .6754(8) 1.7(3)
C6 .1808(12) .0307(12) .5191(8) 2.0(3)
H1 .3141 -0.3864 .3420 ?
H2 .3693 -0.5227 .5962 ?
H3 .2153 -0.3478 .8990 ?
H4 .3773 -0.4866 .8579 ?
H5 .4191 -0.2580 .9282 ?
H6 .2092 .0397 .7617 ?
H7 .1283 .1677 .4975 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 As O2 114.3(3) yes
O1 As O3 109.7(3) yes
O1 As C1 110.7(3) yes
O2 As O3 109.2(3) yes
O2 As C1 109.0(3) yes
O3 As C1 103.4(3) yes
As C1 C2 116.6(5) yes
As C1 C6 122.8(6) yes
C2 C1 C6 120.6(7) yes
C1 C2 C3 118.8(6) yes
C2 C3 C4 120.2(7) yes
N C4 C3 118.0(7) yes
N C4 C5 119.8(7) yes
C3 C4 C5 122.2(7) yes
C4 C5 C6 118.4(7) yes
C1 C6 C5 119.6(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
As O1 1.656(6) yes
As O2 1.669(5) yes
As O3 1.737(8) yes
As C1 1.907(7) yes
N C4 1.479(10) yes
C1 C2 1.393(12) yes
C1 C6 1.371(11) yes
C2 C3 1.381(11) yes
C3 C4 1.360(11) yes
C4 C5 1.354(12) yes
C5 C6 1.415(10) yes
