Adventures in Crystal Growth: Synthesis and Characterization of Single Crystals of Complex Intermetallic Compounds
Phelan, W. Adam; Menard, Melissa C.; Kangas, Michael J.; McCandless, Gregory T.; Drake, Brenton L.; Chan, Julia Y.; Chemistry of Materials 24 (2012) 409–; doi:10.1021/cm2019873

data_4001616
_publ_section_title
;
 Adventures in Crystal Growth: Synthesis and Characterization of Single
 Crystals of Complex Intermetallic Compounds
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              409
_journal_paper_doi               10.1021/cm2019873
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'Ga9 Pd3 Yb1.97'
_chemical_formula_weight         1287.14
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-11-21 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.166(4)
_cell_length_b                   7.605(2)
_cell_length_c                   9.496(3)
_cell_measurement_reflns_used    816
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.546
_cell_volume                     950.8(5)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CrystalMaker for Windows'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0926
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4499
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.23
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    49.612
_exptl_absorpt_correction_T_max  0.1905
_exptl_absorpt_correction_T_min  0.1905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_density_diffrn    8.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2219
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.527
_refine_diff_density_min         -2.979
_refine_diff_density_rms         0.479
_refine_ls_extinction_coef       0.00136(9)
_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   0.893
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0419P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                271
_reflns_number_total             776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm2019873_si_002.cif
_cod_data_source_block           mb9OrthorhombicCmcm
_cod_original_cell_volume        950.8(4)
_cod_database_code               4001616