Na~2~NbO~2~AsO~4~, a new niobium monoarsenate
Hizaoui, Khaled; Jouini, Noureddine; Driss, Ahmed; Jouini, Tahar; Acta Crystallographica Section C 55 (1999) 1972–1974; doi:10.1107/S0108270199012421

data_2009234
_publ_section_title
;
 Na~2~NbO~2~AsO~4~, a new niobium monoarsenate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1972
_journal_page_last               1974
_journal_paper_doi               10.1107/S0108270199012421
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Na2 Nb O2 As O4'
_chemical_formula_moiety         'Na2 Nb As O6'
_chemical_formula_structural     'Na2 Nb O2 As O4'
_chemical_formula_sum            'As Na2 Nb O6'
_chemical_formula_weight         309.81
_chemical_name_systematic
;
Dioxoniobium disodium arsenate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.35(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5930(3)
_cell_length_b                   10.8010(2)
_cell_length_c                   7.3090(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1093.46(13)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection
;
CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992;
Enraf-Nonius, 1992)
;
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1296
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    8.324
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.969
_refine_diff_density_min         -1.053
_refine_ls_extinction_coef       0.0097(3)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.177
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_restrained_S_obs      1.192
_refine_ls_R_factor_all          0.023
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0311P)^2^+4.7476P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.059
_refine_ls_wR_factor_ref         0.057
_reflns_number_gt                1126
_reflns_number_total             1199
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1262.cif
_cod_data_source_block           BR1262
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0311P)^2^+4.7476P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0311P)^2^+4.7476P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1093.46(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2009234