The <i>catena</i>-arsenite chain anion, [AsO~2~]~<i>n~</i>^<i>n^{-</i>}: (H~3~NCH~2~CH~2~NH~3~)~0.5~[AsO~2~] and NaAsO~2~ (revisited)
Lee, Clare; Harrison, William T. A.; Acta Crystallographica Section C 60 (2004) m215–m218; doi:10.1107/S0108270104007450

data_2013926
_publ_section_title
;
 The <i>catena</i>-arsenite chain anion,
 [AsO~2~]~<i>n~</i>^<i>n^{-</i>}: (H~3~NCH~2~CH~2~NH~3~)~0.5~[AsO~2~]
 and NaAsO~2~ (revisited)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m215
_journal_page_last               m218
_journal_paper_doi               10.1107/S0108270104007450
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '(C2 H10 N2) [As2 O4]n'
_chemical_formula_moiety         'C2 H10 N2 2+ , As2 O4 -'
_chemical_formula_sum            'C2 H10 As2 N2 O4'
_chemical_formula_weight         275.96
_chemical_name_systematic        'ethylenediammonium catena-arsenite'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.7380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7854(8)
_cell_length_b                   4.6647(3)
_cell_length_c                   13.3343(9)
_cell_measurement_reflns_used    2219
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.48
_cell_measurement_theta_min      3.06
_cell_volume                     794.89(9)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and ATOMS (Dowty, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3520
_diffrn_reflns_theta_full        32.53
_diffrn_reflns_theta_max         32.53
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.373
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.113
_refine_diff_density_min         -1.681
_refine_ls_extinction_coef       0.0032(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0792P)^2^+0.139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                1181
_reflns_number_total             1430
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1044.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

2019-11-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C H5 As N O2'
_cod_original_formula_weight         137.98
_cod_original_formula_moiety         '0.5C2 H10 N2 2+ , As O2 -'
_cod_original_formula_iupac          '(C2 H10 N2)0.5 [As O2]'
_cod_original_formula_units_Z            8
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2013926
_cod_database_fobs_code          2013926