High- and Low-Temperature Modifications of Sc3RuC4 and Sc3OsC4-Relativistic Effects, Structure, and Chemical Bonding
Christian Vogt; Rolf-Dieter Hoffmann; Ute Ch. Rodewald; Georg Eickerling; Manuel Presnitz; Volker Eyert; Wolfgang Scherer; Rainer Pöttgen; Inorganic Chemistry 48 (2009) 6436–6451; doi:10.1021/ic9002143

data_4302610
_publ_section_title
;
High- and Low-Temperature Modifications of Sc3RuC4 and
Sc3OsC4-Relativistic Effects, Structure, and Chemical Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6436
_journal_page_last               6451
_journal_paper_doi               10.1021/ic9002143
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C4 Ru Sc3'
_chemical_formula_weight         283.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m 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                   3.3110(4)
_cell_length_b                   4.4892(5)
_cell_length_c                   12.3850(10)
_cell_measurement_temperature    293(2)
_cell_volume                     184.09(3)
_computing_cell_refinement       'IPDS package'
_computing_data_collection       'IPDS package'
_computing_data_reduction        'IPDS package'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1996)'
_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_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS-II'
_diffrn_measurement_method       'oscillation mode'
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1399
_diffrn_reflns_theta_full        34.72
_diffrn_reflns_theta_max         34.72
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    9.1
_exptl_absorpt_correction_T_max  0.248
_exptl_absorpt_correction_T_min  0.183
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            silvery
_exptl_crystal_density_diffrn    5.12
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             262
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.496
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.307
_refine_ls_extinction_coef       0.030(4)
_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   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0219
_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^)+(0.0395P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                226
_reflns_number_total             258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9002143_si_002_1.cif
_cod_data_source_block           sc3ruc4_HT
_cod_original_formula_sum        Sc3RuC4
_cod_database_code               4302610