NbAs~2~
Bensch, W.; Heid, W.; Acta Crystallographica Section C 51 (1995) 2205–2207; doi:10.1107/S0108270195007062

data_2004123
_publ_section_title
;
 NbAs~2~
;
_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       '\w/2\q 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\cF^2^/sin\q)^-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/[\s^2^(F) + 0.001F^2^]'
_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)
_cod_data_source_file            du1121.cif
_cod_data_source_block           du1121a
_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_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Nb As2'
_cod_database_code               2004123