Flux growth and structure of two compounds with the EuIn~2~P~2~ structure type, <i>A</i>In~2~P~2~ (<i>A</i> = Ca and Sr), and a new structure type, BaIn~2~P~2~
Rauscher, Japheth F.; Condron, Cathie L.; Beault, Tanya; Kauzlarich, Susan M.; Jensen, Newell; Klavins, Peter; MaQuilon, Samuel; Fisk, Zachary; Olmstead, Marilyn M.; Acta Crystallographica Section C 65 (2009) i69–i73; doi:10.1107/S0108270109035987

data_2017324
_publ_section_title
;
 Flux growth and structure of two compounds with the EuIn~2~P~2~
 structure type, <i>A</i>In~2~P~2~ (<i>A</i> = Ca and Sr), and a new
 structure type, BaIn~2~P~2~
;
_journal_coeditor_code           FA3198
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i69
_journal_page_last               i73
_journal_paper_doi               10.1107/S0108270109035987
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Sr In2 P2'
_chemical_formula_moiety         '2(In P), Sr'
_chemical_formula_sum            'In2 P2 Sr'
_chemical_formula_weight         379.20
_chemical_name_common            SrIn~2~P~2~
_chemical_name_systematic
;
strontium indium phosphide
;
_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                   4.0945(16)
_cell_length_b                   4.0945(16)
_cell_length_c                   17.812(7)
_cell_measurement_reflns_used    1023
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.3
_cell_measurement_theta_min      4.5
_cell_volume                     258.61(18)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0126
_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       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3694
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    19.55
_exptl_absorpt_correction_T_max  0.057
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.775
_refine_ls_extinction_coef       0.0236(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.251
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0146
_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^)+(0.0168P)^2^+0.5106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0344
_refine_ls_wR_factor_ref         0.0367
_reflns_number_gt                168
_reflns_number_total             189
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3198.cif
_cod_data_source_block           SrIn2P2
_cod_database_code               2017324
_cod_database_fobs_code          2017324