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_2013927
_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          'Na [As O2]'
_chemical_formula_moiety         'As Na O2'
_chemical_formula_structural     'Na + , As O2 -'
_chemical_formula_sum            'As Na O2'
_chemical_formula_weight         129.91
_chemical_name_systematic        'sodium catena-arsenite'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.7762(5)
_cell_length_b                   5.0901(4)
_cell_length_c                   14.3098(11)
_cell_measurement_reflns_used    1514
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.82
_cell_measurement_theta_min      2.85
_cell_volume                     493.57(7)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5152
_diffrn_reflns_theta_full        32.54
_diffrn_reflns_theta_max         32.54
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    13.617
_exptl_absorpt_correction_T_max  0.336
_exptl_absorpt_correction_T_min  0.120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.970
_refine_diff_density_min         -1.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0661P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                639
_reflns_number_total             894
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1044.cif
_cod_data_source_block           II
_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 
;
_cod_database_code               2013927
_cod_database_fobs_code          2013927