Crystal Structure and Electronic Properties of Y3AlC3.
Kotyrba, Martin R.; Cuervo-Reyes, Eduardo; Nesper, Reinhard; Inorganic chemistry 54 (2015) 710–712; doi:10.1021/ic5023664

data_4341867
_publ_section_title
;
 Crystal Structure and Electronic Properties of Y3AlC3.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              710
_journal_page_last               712
_journal_paper_doi               10.1021/ic5023664
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C3 Al Y3'
_chemical_formula_sum            'C3 Al Y3'
_chemical_formula_weight         329.74
_space_group_crystal_system      orthorhombic
_space_group_IT_number           51
_space_group_name_Hall           '-P 2a 2a'
_space_group_name_H-M_alt        'P m m a'
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_atom_sites_solution_primary     direct
_audit_creation_date             2014-11-18
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2013-05-10 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0256(11)
_cell_length_b                   3.5647(6)
_cell_length_c                   9.9585(16)
_cell_measurement_reflns_used    1499
_cell_measurement_temperature    293
_cell_measurement_theta_max      31.77
_cell_measurement_theta_min      3.55
_cell_volume                     249.40(7)
_computing_data_collection       'SMART v5.630 (Bruker, 2003)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3165
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.266
_diffrn_reflns_theta_min         2.045
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           5.0
_diffrn_source_power             0.1
_diffrn_source_target            Mo
_diffrn_source_voltage           20.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    34.614
_exptl_absorpt_correction_T_max  0.0888
_exptl_absorpt_correction_T_min  0.0252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1661 before and 0.0453 after correction.
The Ratio of minimum to maximum transmission is 0.2838.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'metallic black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.391
_exptl_crystal_description       needle
_exptl_crystal_F_000             296
_exptl_crystal_recrystallization_method 'crystallized from Li-flux'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0328P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                475
_reflns_number_total             517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5023664_si_002.cif
_cod_data_source_block           pmma
_cod_depositor_comments          'Adding full bibliography for 4341867.cif.'
_cod_database_code               4341867
_shelxl_version_number           2012-9
_olex2_refinement_description
;
1. Others
 Fixed U12: Y1(0) Y2(0) Al1(0) C1(0) C2(0)
 Fixed U13: Y2(0) Al1(0) C2(0)
 Fixed U23: Y1(0) Y2(0) Al1(0) C1(0) C2(0)
 Fixed X: Y2(0.25) Al1(0.25) C2(0.25)
 Fixed Y: Y1(0.5) Y2(1) Al1(1) C1(0.5) C2(1)
;
_shelx_res_checksum              46198
_shelx_hkl_checksum              18701
_olex2_submission_original_sample_id mar1202072
_olex2_submission_special_instructions 'No special instructions were received'