data_2004123
_publ_section_title
;
 NbAs₂
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2205
_journal_page_last               2207
_journal_paper_doi               10.1107/S0108270195007062
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'Nb As2'
_chemical_formula_sum            'As2 Nb'
_chemical_formula_weight         242.8
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 119.420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.368(2)
_cell_length_b                   3.3960(10)
_cell_length_c                   7.799(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.1
_cell_measurement_theta_min      10.3
_cell_volume                     216.12(12)
_diffrn_measurement_device       'STOE AEDII'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            664
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <0.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    35.479
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type
'empirical, \DF (XEMP in SHELXTL-Plus; Sheldrick, 1991)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.460
_exptl_crystal_description       needle
_exptl_crystal_size_max          .14
_exptl_crystal_size_mid          .02
_exptl_crystal_size_min          .015
_refine_diff_density_max         2.84
_refine_diff_density_min         -3.25
_refine_ls_extinction_coef       '\c = 0.0014(3)'
_refine_ls_extinction_method     'F* = F(1 + 0.002\cF²/sinθ)^-1/4^'
_refine_ls_goodness_of_fit_obs   0.9536
_refine_ls_number_parameters     20
_refine_ls_number_reflns         292
_refine_ls_R_factor_obs          0.0303
_refine_ls_shift/esd_max         =<0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.001F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0363
_reflns_number_observed          294
_reflns_number_total             364
_reflns_observed_criterion       F>4\s(F)
_[local]_cod_data_source_file    du1121.cif
_[local]_cod_data_source_block   du1121a
_[local]_cod_cif_authors_sg_H-M  'C 2/m'
_[local]_cod_chemical_formula_sum_orig 'Nb As2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F) + 0.001F^2^]' 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) +
0.001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        216.10(10)
_cod_database_code               2004123
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Nb .15740(10) .0 .19650(10) .0030(10)
As1 .40590(10) .0 .10840(10) .0040(10)
As2 .36000(10) .5000 .47200(10) .0040(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
As1 Nb As2 81.10(10) no
As2 Nb As1 89.50(10) no
As1 Nb As1 77.80(10) no
As2 Nb As1 94.00(10) no
As2 Nb As1 149.30(10) no
As1 Nb As1 76.60(10) no
As1 Nb As2 135.10(10) no
As1 Nb As2 77.60(10) no
As1 Nb As1 132.80(10) no
As2 Nb As1 142.30(10) no
As1 Nb As1 68.30(10) no
As1 Nb As1 66.40(10) no
As1 Nb As1 112.20(10) no
As2 Nb As2 79.20(10) no
As2 Nb As2 65.00(10) no
As1 Nb As2 138.60(10) no
Nb As1 Nb 132.80(10) no
Nb As1 Nb 111.70(10) no
Nb As1 Nb 67.80(10) no
Nb As1 Nb 77.80(10) no
Nb As1 Nb 113.60(10) no
Nb As1 Nb 76.60(10) no
Nb As2 Nb 79.20(10) no
Nb As2 As2 115.00(10) no
Nb As2 As2 57.60(10) no
Nb As2 As2 57.40(10) no
As2 As2 As2 72.70(10) no
Nb As2 Nb 115.00(10) no
Nb As2 As2 113.50(10) no
Nb As2 As2 102.70(10) no
As2 As2 As2 139.80(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Nb As1 2.731(2) yes
Nb As1 2.7050(10) yes
Nb As2 2.669(2) yes
Nb Nb 3.3960(10) yes
Nb As2 2.6640(10) yes
Nb As1 2.7390(10) yes
Nb Nb 3.0340(10) yes
As1 As1 2.983(3) yes
As2 As2 2.439(2) yes
As1 As1 3.069(2) yes
As2 As2 2.864(2) yes
