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_2017325
_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          'Ba In2 P2'
_chemical_formula_moiety         '2(In P), Ba'
_chemical_formula_sum            'Ba In2 P2'
_chemical_formula_weight         428.92
_chemical_name_common            BaIn2P2
_chemical_name_systematic
;
barium indium phosphide
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.326(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9652(8)
_cell_length_b                   4.1789(3)
_cell_length_c                   12.9834(10)
_cell_measurement_reflns_used    1863
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.556
_cell_measurement_theta_min      2.702
_cell_volume                     538.34(7)
_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_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7899
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    16.146
_exptl_absorpt_correction_T_max  0.3244
_exptl_absorpt_correction_T_min  0.1187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       whisker
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.557
_refine_diff_density_min         -2.476
_refine_ls_extinction_coef       0.0039(3)
_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   1.029
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0566P)^2^+1.6205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                1452
_reflns_number_total             1753
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3198.cif
_cod_data_source_block           BaIn2P2
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2017325
_cod_database_fobs_code          2017325