<i>p</i>-(4,6-Diamino-<i>s</i>-triazin-2-yl)aminophenylarsonic Acid Dihydrate
Leonard, G. A.; Hunter, W. N.; Berger, B. J.; Fairlamb, A. H.; Acta Crystallographica Section C 51 (1995) 1953–1955; doi:10.1107/S0108270195003453

data_2003900
_publ_section_title
;
 <i>p</i>-(4,6-Diamino-<i>s</i>-triazin-2-yl)aminophenylarsonic Acid
 Dihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1953
_journal_page_last               1955
_journal_paper_doi               10.1107/S0108270195003453
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'evaporation of aqueous solution'
_chemical_formula_moiety         'C9 H9 As N6 O3 , 2H2 O'
_chemical_formula_sum            'C9 H13 As N6 O5'
_chemical_formula_weight         360.16
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 102.14(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.862(4)
_cell_length_b                   6.849(2)
_cell_length_c                   23.065(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(1)
_cell_measurement_theta_max      35.5
_cell_measurement_theta_min      29.6
_cell_volume                     2758.6(10)
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            2332
_diffrn_reflns_theta_max         120
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   'empirical, 3 \y scans'
_exptl_crystal_colour            straw
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       block
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.18
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1629
_refine_ls_R_factor_obs          0.075
_refine_ls_shift/esd_max         <0.06
_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         0.098
_reflns_number_observed          1629
_reflns_number_total             2248
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hu1147.cif
_cod_data_source_block           hu1147a
_cod_depositor_comments
;
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        2758.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003900