Niobium-Arsenic Zintl Phases: A6NbAs5 (A = K, Rb, Cs), K6NbTlAs4, and K8NbPbAs5 with Edge-Bridged Niobium-Centered Tetrahedra of Arsenic, [NbAs4M]n- Where M = As, Tl, Pb
Franck Gascoin; Slavi C. Sevov; Inorganic Chemistry 41 (2002) 2820–2825; doi:10.1021/ic020036n

data_4318041
_publ_section_title
;
 Niobium-Arsenic Zintl Phases: A6NbAs5 (A = K, Rb, Cs), K6NbTlAs4, and
 K8NbPbAs5 with Edge-Bridged Niobium-Centered Tetrahedra of Arsenic,
 [NbAs4M]n- Where M = As, Tl, Pb
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2820
_journal_page_last               2825
_journal_paper_doi               10.1021/ic020036n
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         K6NbAs5
_chemical_formula_sum            'As5 K6 Nb'
_chemical_formula_weight         702.11
_chemical_name_common            K6NbAs5
_chemical_name_systematic
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  ?
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.774(3)
_cell_length_b                   9.3350(10)
_cell_length_c                   13.0120(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     3072.6(6)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977
_computing_data_collection       CAD4_(Enraf-Nonius,_1977
_computing_data_reduction        SDS_Package_(Enraf-Nonius,_1985
_computing_molecular_graphics    'Bruker SHELXTL-V5.1'
_computing_publication_material  'Bruker SHELXTL-V5.1'
_computing_structure_refinement  'Bruker SHELXTL-V5.1'
_computing_structure_solution    'Bruker SHELXTL-V5.1'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Enraf-Nonius_CAD4
_diffrn_measurement_method       omega-2theta
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5645
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.33
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.052
_exptl_absorpt_correction_T_max  0.2578
_exptl_absorpt_correction_T_min  0.1633
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'four psi-scans'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.939
_refine_diff_density_min         -2.727
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0639
_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^)+(0.0544P)^2^+96.7142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                3620
_reflns_number_total             5377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020036n_4.cif
_cod_data_source_block           K6NbAs5
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_cell_volume        3072.6(5)
_cod_database_code               4318041