BaAu2P4: Layered Zintl Polyphosphide with Infinite \ιnfty1(P-) Chains
James Fulmer; Derrick C. Kaseman; Juli-Anna Dolyniuk; Kathleen Lee; Sabyasachi Sen; Kirill Kovnir; Inorganic Chemistry 52 (2013) 7061–7067; doi:10.1021/ic400584w

data_4335202
_publ_contact_author_address
;
Department of Chemistry
University of california at Davis
One Shields Ave
Davis CA 95616 
USA
;
_publ_contact_author_email       kkovnir@ucdavis.edu
_publ_contact_author_fax         (530)7525563
_publ_contact_author_name        'Kovnir, Kirill'
_publ_contact_author_phone       (530)7528995
_publ_section_title
;
 BaAu2P4: Layered Zintl Polyphosphide with Infinite \\infty1(P-) Chains
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7061
_journal_page_last               7067
_journal_paper_doi               10.1021/ic400584w
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Au2 Ba P4'
_chemical_formula_weight         655.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           manual
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.5171(16)
_cell_length_b                   8.867(2)
_cell_length_c                   21.844(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1262.3(5)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from \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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            3226
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    53.420
_exptl_absorpt_correction_T_max  0.2971
_exptl_absorpt_correction_T_min  0.1418
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            gold-brown
_exptl_crystal_density_diffrn    6.895
_exptl_crystal_description       plate
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.570
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0151
_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^)+(0.0151P)^2^+17.9663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0330
_refine_ls_wR_factor_ref         0.0335
_reflns_number_gt                324
_reflns_number_total             346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400584w_si_002.cif
_cod_data_source_block           Au2BaP4
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4335202