Ternary CaCu4P2-type pnictides AAg4Pn2 (A=Sr, Eu; Pn=As, Sb)
Stoyko, Stanislav S.; Khatun, Mansura; Scott Mullen, C.; Mar, Arthur; Journal of Solid State Chemistry 192 (2012) 325–330; doi:10.1016/j.jssc.2012.04.042

data_1562970
_publ_section_title
;
 Ternary CaCu4P2-type pnictides AAg4Pn2 (A=Sr, Eu; Pn=As, Sb)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              325
_journal_page_last               330
_journal_paper_doi               10.1016/j.jssc.2012.04.042
_journal_volume                  192
_journal_year                    2012
_chemical_formula_structural     'Sr Ag4 Sb2'
_chemical_formula_sum            'Ag4 Sb2 Sr'
_chemical_formula_weight         762.60
_chemical_name_common            'strontium silver antimonide (1/4/2)'
_chemical_name_systematic        'strontium silver antimonide (1/4/2)'
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   .
_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                   4.7404(4)
_cell_length_b                   4.7404(4)
_cell_length_c                   25.029(2)
_cell_measurement_reflns_used    3500
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33.18
_cell_measurement_theta_min      2.44
_cell_volume                     487.08(7)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            2305
_diffrn_reflns_theta_full        33.18
_diffrn_reflns_theta_max         33.18
_diffrn_reflns_theta_min         2.44
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    28.011
_exptl_absorpt_correction_T_max  0.6211
_exptl_absorpt_correction_T_min  0.1189
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    7.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.680
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.0056(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   1.140
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0147
_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^)+(0.0176P)^2^+2.4191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0367
_reflns_number_gt                271
_reflns_number_total             277
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            JSSC-2012-192-325.cif
_cod_data_source_block           SrAg4Sb2
_cod_original_cell_volume        487.09(7)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               1562970