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_4318038
_publ_section_title
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 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         Cs6NbAs5
_chemical_formula_sum            'As5 Cs6 Nb'
_chemical_formula_weight         1264.97
_chemical_name_common            Cs6NbAs5
_chemical_name_systematic
;
  ?
;
_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                 101.2105(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.4051(16)
_cell_length_b                   9.9447(6)
_cell_length_c                   13.9964(8)
_cell_measurement_temperature    140(2)
_cell_volume                     3741.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL-V5.1'
_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      140(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27096
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    20.891
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4172
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.323
_refine_diff_density_min         -3.147
_refine_diff_density_rms         0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         6585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0675P)^2^+53.3979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                5148
_reflns_number_total             6585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020036n_1.cif
_cod_data_source_block           Cs6NbAs5
_cod_depositor_comments
;
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_database_code               4318038