Ternary Rare-Earth Arsenides REZn3As3 (RE = La-Nd, Sm) and RECd3As3 (RE = La-Pr)
Stanislav S. Stoyko; Arthur Mar; Inorganic Chemistry 50 (2011) 11152–11161; doi:10.1021/ic201708x

data_4326724
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
_publ_contact_author_email       arthur.mar@ualberta.ca
_publ_contact_author_fax         '(780) 492-8231'
_publ_contact_author_name        'Dr. Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
 Ternary Rare-Earth Arsenides REZn3As3 (RE = La-Nd, Sm) and RECd3As3 (RE =
 La-Pr)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11152
_journal_page_last               11161
_journal_paper_doi               10.1021/ic201708x
_journal_volume                  50
_journal_year                    2011
_chemical_formula_structural     'Nd Zn3 As3'
_chemical_formula_sum            'As3 Nd Zn3'
_chemical_formula_weight         565.11
_chemical_name_common            'neodymium zinc arsenide (1/3/3)'
_chemical_name_systematic        'neodymium zinc arsenide (1/3/3)'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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            2
_cell_length_a                   4.1655(2)
_cell_length_b                   4.1655(2)
_cell_length_c                   20.4267(9)
_cell_measurement_reflns_used    6165
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.97
_cell_measurement_theta_min      3.99
_cell_volume                     306.95(2)
_computing_cell_refinement       'Bruker SAINT 7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 7.68A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 6.12'
_computing_structure_refinement  'Bruker SHELXTL 6.12'
_computing_structure_solution    'Bruker SHELXTL 6.12'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8/SMART APEX II CCD'
_diffrn_measurement_method       '\w 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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0105
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            3864
_diffrn_reflns_theta_full        32.97
_diffrn_reflns_theta_max         32.97
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    35.798
_exptl_absorpt_correction_T_max  0.3418
_exptl_absorpt_correction_T_min  0.0358
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.114
_exptl_crystal_description       plate
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.440
_refine_diff_density_min         -4.599
_refine_diff_density_rms         0.839
_refine_ls_extinction_coef       0.014(3)
_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   1.480
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.480
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0739
_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^)+(0.0000P)^2^+66.0297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.1932
_reflns_number_gt                272
_reflns_number_total             272
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic201708x_si_002_4.cif
_cod_data_source_block           NdZn3As3
_cod_database_code               4326724