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_1562968
_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 As2'
_chemical_formula_sum            'Ag4 As2 Sr'
_chemical_formula_weight         668.94
_chemical_name_common            'strontium silver arsenide (1/4/2)'
_chemical_name_systematic        'strontium silver arsenide (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                   4.5555(6)
_cell_length_b                   4.5555(6)
_cell_length_c                   24.041(3)
_cell_measurement_reflns_used    3649
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.86
_cell_measurement_theta_min      2.54
_cell_volume                     432.07(10)
_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 0.996
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0089
_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       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            2035
_diffrn_reflns_theta_full        32.98
_diffrn_reflns_theta_max         32.98
_diffrn_reflns_theta_min         2.54
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    33.800
_exptl_absorpt_correction_T_max  0.2730
_exptl_absorpt_correction_T_min  0.0626
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    7.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.283
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       0.0041(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   1.199
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         242
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0223
_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^+13.1752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0460
_reflns_number_gt                241
_reflns_number_total             242
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            JSSC-2012-192-325.cif
_cod_data_source_block           SrAg4As2
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               1562968