Na~4~TiAs~2~O~9~
Yaakoubi, Arbia; Jouini, Tahar; Acta Crystallographica Section C 54 (1998) 1200–1202; doi:10.1107/S010827019701994X

data_2007585
_publ_section_title
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 Na~4~TiAs~2~O~9~
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1200
_journal_page_last               1202
_journal_paper_doi               10.1107/S010827019701994X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Na4 Ti As2 O9'
_chemical_formula_moiety         'As2 Na4 O9 Ti'
_chemical_formula_structural     'Na4 Ti As2 O9'
_chemical_formula_sum            'As2 Na4 O9 Ti'
_chemical_formula_weight         433.70
_chemical_name_systematic
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 Titano nonaoxodiars\'eniate de t\'etrasodium
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.883(2)
_cell_length_b                   7.2330(10)
_cell_length_c                   7.7180(10)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     886.6(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_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  0.037
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1232
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_time  75
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    8.597
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   'empirical via \y scans (North et al., 1968)'
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    3.249
_exptl_crystal_density_method    'non mesur\'ee'
_exptl_crystal_description       plaquette
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.018
_refine_diff_density_max         1.469
_refine_diff_density_min         -1.206
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.154
_refine_ls_goodness_of_fit_obs   1.135
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_restrained_S_obs      1.135
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_obs          .036
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0265P)^2^+9.9155P] where P = (F~o~^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.097
_refine_ls_wR_factor_obs         .076
_reflns_number_observed          694
_reflns_number_total             1043
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            br1184.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F~o~^2^)+(0.0265P)^2^+9.9155P] where P = (F~o~^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^(F~o~^2^)+(0.0265P)^2^+9.9155P] where P =
(F~o~^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2007585