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_4302611
_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 Os Sc3'
_chemical_formula_weight         373.12
_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                   3.3271(5)
_cell_length_b                   4.4794(7)
_cell_length_c                   12.357(2)
_cell_measurement_temperature    293(2)
_cell_volume                     184.16(5)
_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 0.925
_diffrn_measured_fraction_theta_max 0.925
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1212
_diffrn_reflns_theta_full        34.53
_diffrn_reflns_theta_max         34.53
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    39.5
_exptl_absorpt_correction_T_max  0.577
_exptl_absorpt_correction_T_min  0.161
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            silvery
_exptl_crystal_density_diffrn    6.73
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.0031(6)
_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   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0077
_refine_ls_R_factor_gt           0.0077
_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^)+(0.0082P)^2^+0.3540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0194
_refine_ls_wR_factor_ref         0.0194
_reflns_number_gt                236
_reflns_number_total             236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9002143_si_002_2.cif
_cod_data_source_block           sc3osc4_HT
_cod_original_formula_sum        Sc3OsC4
_cod_database_code               4302611