Crystal structure of novel compounds in the systems Zr-Cu-Al, Mo-Pd-Al and partial phase equilibria in the Mo-Pd-Al system.
Khan, Atta U.; Rogl, P.; Giester, G.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 2296–2303; doi:10.1039/c1dt11972a

data_7018022
_publ_section_title
;
 Crystal structure of novel compounds in the systems Zr-Cu-Al, Mo-Pd-Al
 and partial phase equilibria in the Mo-Pd-Al system.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2296
_journal_page_last               2303
_journal_paper_doi               10.1039/c1dt11972a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'Al7 Mo Pd2'
_chemical_formula_weight         497.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8153(2)
_cell_length_b                   10.2643(3)
_cell_length_c                   8.6098(2)
_cell_measurement_temperature    293(2)
_cell_volume                     690.67(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2967
_diffrn_reflns_theta_full        36.03
_diffrn_reflns_theta_max         36.03
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    3.858
_exptl_crystal_density_diffrn    2.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             450
_refine_diff_density_max         2.409
_refine_diff_density_min         -1.654
_refine_diff_density_rms         0.352
_refine_ls_extinction_coef       0.00120(8)
_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   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1667
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0111P)^2^+1.5431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0437
_reflns_number_gt                1296
_reflns_number_total             1667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11972a.txt
_cod_data_source_block           new2
_cod_database_code               7018022