Synthesis and structural characterization of the Zintl phases Na3Ca3TrPn4, Na3Sr3TrPn4, and Na3Eu3TrPn4 (Tr=Al, Ga, In; Pn=P, As, Sb)
Wang, Yi; Suen, Nian-Tzu; Kunene, Thabiso; Stoyko, Stanislav; Bobev, Svilen; Journal of Solid State Chemistry 249 (2017) 160–168; doi:10.1016/j.jssc.2017.02.026

data_1560553
_publ_section_title
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 Synthesis and structural characterization of the Zintl phases
 Na3Ca3TrPn4, Na3Sr3TrPn4, and Na3Eu3TrPn4 (Tr=Al, Ga, In; Pn=P, As, Sb)
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              160
_journal_page_last               168
_journal_paper_doi               10.1016/j.jssc.2017.02.026
_journal_volume                  249
_journal_year                    2017
_chemical_formula_sum            'Al As4 Eu2.9 Na3.1'
_chemical_formula_weight         838.61
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.5621(7)
_cell_length_b                   9.5621(7)
_cell_length_c                   7.4418(11)
_cell_measurement_reflns_used    891
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.52
_cell_measurement_theta_min      2.46
_cell_volume                     589.27(11)
_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_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  0.0882
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8331
_diffrn_reflns_theta_full        29.56
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    26.517
_exptl_absorpt_correction_T_max  0.4749
_exptl_absorpt_correction_T_min  0.2477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.226
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_coef       0.00043(11)
_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   1.060
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         645
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0120P)^2^+5.6163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                553
_reflns_number_total             645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-249-160.cif
_cod_data_source_block           Na3Eu3AlAs4
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P6(3)mc
_cod_original_formula_sum        'Al As4 Eu2.90 Na3.10'
_cod_database_code               1560553