Strategic Crystal Growth and Physical Properties of Single-Crystalline LnCo2Al8(Ln = La‒Nd, Sm, Yb)
Watkins-Curry, Pilanda; Burnett, Joseph Vade; Samanta, Tapas; Young, David P.; Stadler, Shane; Chan, Julia Y.; Crystal Growth & Design 15 (2015) 3293–; doi:10.1021/acs.cgd.5b00417

data_4513197
_publ_section_title
;
 Strategic Crystal Growth and Physical Properties of Single-Crystalline
 LnCo2Al8(Ln = La--Nd, Sm, Yb)
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3293
_journal_paper_doi               10.1021/acs.cgd.5b00417
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'Al8 Co2 Sm'
_chemical_formula_sum            'Al8 Co2 Sm'
_chemical_formula_weight         484.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-03-20 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4159(6)
_cell_length_b                   14.3366(7)
_cell_length_c                   3.9831(2)
_cell_measurement_temperature    300(2)
_cell_volume                     709.00(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'publCIF (Westrip, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS Direct Methods (Sheldrick, 2013)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa D8 Quest CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            17919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.487
_diffrn_reflns_theta_min         2.842
_diffrn_source                   'I\mS microfocus tube'
_exptl_absorpt_coefficient_mu    13.682
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(2014)
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    4.535
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.796
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.378
_refine_ls_extinction_coef       0.0038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+1.1827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1165
_reflns_number_total             1227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00417_si_001.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4513193--4513198.cif.'
_cod_database_code               4513197
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              51329
_shelx_hkl_checksum              54257