Eight-Coordinated Arsenic in the Zintl Phases RbCd4As3 and RbZn4As3: Synthesis and Structural Characterization
Hua He; Chauntae Tyson; Svilen Bobev; Inorganic Chemistry 50 (2011) 8375–8383; doi:10.1021/ic2009418

data_4326069
_publ_section_title
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 Eight-Coordinated Arsenic in the Zintl Phases RbCd4As3 and RbZn4As3:
 Synthesis and Structural Characterization
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8375
_journal_page_last               8383
_journal_paper_doi               10.1021/ic2009418
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'P3 Cd4, K'
_chemical_formula_sum            'Cd4 K P3'
_chemical_formula_weight         581.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.3534(7)
_cell_length_b                   4.3534(7)
_cell_length_c                   35.381(8)
_cell_measurement_reflns_used    772
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      3.45
_cell_volume                     580.71(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            2319
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    11.882
_exptl_absorpt_correction_T_max  0.7885
_exptl_absorpt_correction_T_min  0.4654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 2003)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.989
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.242
_refine_ls_extinction_coef       0.0003(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0435P)^2^+0.7235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                221
_reflns_number_total             228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2009418_si_002_KCd4P3.cif
_cod_data_source_block           KCd4P3
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4326069