Synthesis, Structure, Bonding, and Properties of the Oxide Carbide ScAlOC, a New Type of Compound
Melanie Schroeder; Harald Hillebrecht; Journal of the American Chemical Society 131 (2009) 12172–12179; doi:10.1021/ja900206h

data_4104920
_publ_contact_author_address
;
 Albert-Ludwigs-Universit\"at Freiburg
 Institut f\"ur Anorganische und Analytische Chemie
 Albertstr. 21
 D-79104 Freiburg
 Germany
;
_publ_contact_author_email       harald.hillebrecht@ac.uni-freiburg.de
_publ_contact_author_fax         +49-(0)761-203-6012
_publ_contact_author_name        'Prof. Dr. Harald Hillebrecht'
_publ_contact_author_phone       +49-(0)761-203-6131
_publ_section_title
;
 Synthesis, Structure, Bonding, and Properties of the Oxide Carbide
 ScAlOC, a New Type of Compound
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12172
_journal_page_last               12179
_journal_paper_doi               10.1021/ja900206h
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C Al O Sc'
_chemical_formula_weight         99.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   3.2599(7)
_cell_length_b                   3.2599(7)
_cell_length_c                   30.116(9)
_cell_measurement_reflns_used    1232
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      8
_cell_volume                     277.16(12)
_computing_cell_refinement       'Software for IPDS-II, Fa. Stoe'
_computing_data_collection       'Software for IPDS-II, Fa. Stoe'
_computing_data_reduction        'Software for IPDS-II, Fa. Stoe'
_computing_molecular_graphics    'Diamond (Crystal impact, 2000)'
_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_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details
; 
90 frames, detector distance = 40 mm
5 min/frame
Comleteness 100%
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.1010
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            1486
_diffrn_reflns_theta_full        34.96
_diffrn_reflns_theta_max         32.75
_diffrn_reflns_theta_min         4.25
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.968
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'equivalent method (XSHAPE, Fa. Stoe)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.593
_exptl_crystal_description       'hexagonal platelet'
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.0095(17)
_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   0.853
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0177P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0390
_refine_ls_wR_factor_ref         0.0397
_reflns_number_gt                111
_reflns_number_total             146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900206h_si_001.cif
_cod_data_source_block           scaloc
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'C O Al Sc'
_cod_database_code               4104920