#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/26/4302610.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4302610
loop_
_publ_author_name
'Christian Vogt'
'Rolf-Dieter Hoffmann'
'Ute Ch. Rodewald'
'Georg Eickerling'
'Manuel Presnitz'
'Volker Eyert'
'Wolfgang Scherer'
'Rainer Pöttgen'
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0395P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.5000 0.0000 0.5000 0.0023(2) Uani 1 8 d S . .
Sc2 Sc 0.0000 0.0000 0.19002(7) 0.00200(19) Uani 1 4 d S . .
Ru Ru 0.0000 0.5000 0.5000 0.00325(18) Uani 1 8 d S . .
C C 0.0000 0.1590(8) 0.3708(2) 0.0030(5) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C Sc1 C 145.56(16) . 10_656 ?
C Sc1 C 180.00(19) . 9_656 ?
C Sc1 C 34.44(16) 10_656 9_656 ?
C Sc1 C 83.20(11) . 10_556 ?
C Sc1 C 86.73(10) 10_656 10_556 ?
C Sc1 C 96.80(11) 9_656 10_556 ?
C Sc1 C 93.27(10) . 9_556 ?
C Sc1 C 96.80(11) 10_656 9_556 ?
C Sc1 C 86.73(10) 9_656 9_556 ?
C Sc1 C 34.44(16) 10_556 9_556 ?
C Sc1 C 34.44(16) . 2 ?
C Sc1 C 180.0 10_656 2 ?
C Sc1 C 145.56(16) 9_656 2 ?
C Sc1 C 93.27(10) 10_556 2 ?
C Sc1 C 83.20(11) 9_556 2 ?
C Sc1 C 96.80(11) . 2_655 ?
C Sc1 C 93.27(10) 10_656 2_655 ?
C Sc1 C 83.20(11) 9_656 2_655 ?
C Sc1 C 180.0 10_556 2_655 ?
C Sc1 C 145.56(16) 9_556 2_655 ?
C Sc1 C 86.73(10) 2 2_655 ?
C Sc1 C 86.73(10) . 1_655 ?
C Sc1 C 83.20(11) 10_656 1_655 ?
C Sc1 C 93.27(10) 9_656 1_655 ?
C Sc1 C 145.56(16) 10_556 1_655 ?
C Sc1 C 180.00(10) 9_556 1_655 ?
C Sc1 C 96.80(11) 2 1_655 ?
C Sc1 C 34.44(16) 2_655 1_655 ?
C Sc1 Ru 99.75(7) . 1_655 ?
C Sc1 Ru 49.77(8) 10_656 1_655 ?
C Sc1 Ru 80.25(7) 9_656 1_655 ?
C Sc1 Ru 99.75(7) 10_556 1_655 ?
C Sc1 Ru 130.23(8) 9_556 1_655 ?
C Sc1 Ru 130.23(8) 2 1_655 ?
C Sc1 Ru 80.25(7) 2_655 1_655 ?
C Sc1 Ru 49.77(8) 1_655 1_655 ?
C Sc1 Ru 80.25(7) . 1_545 ?
C Sc1 Ru 130.23(8) 10_656 1_545 ?
C Sc1 Ru 99.75(7) 9_656 1_545 ?
C Sc1 Ru 80.25(7) 10_556 1_545 ?
C Sc1 Ru 49.77(8) 9_556 1_545 ?
C Sc1 Ru 49.77(8) 2 1_545 ?
C Sc1 Ru 99.75(7) 2_655 1_545 ?
C Sc1 Ru 130.23(8) 1_655 1_545 ?
Ru Sc1 Ru 180.0 1_655 1_545 ?
C Sc1 Ru 49.77(8) . . ?
C Sc1 Ru 99.75(7) 10_656 . ?
C Sc1 Ru 130.23(8) 9_656 . ?
C Sc1 Ru 49.77(8) 10_556 . ?
C Sc1 Ru 80.25(7) 9_556 . ?
C Sc1 Ru 80.25(7) 2 . ?
C Sc1 Ru 130.23(8) 2_655 . ?
C Sc1 Ru 99.75(7) 1_655 . ?
Ru Sc1 Ru 72.821(9) 1_655 . ?
Ru Sc1 Ru 107.179(9) 1_545 . ?
C Sc1 Ru 130.23(8) . 1_645 ?
C Sc1 Ru 80.25(7) 10_656 1_645 ?
C Sc1 Ru 49.77(8) 9_656 1_645 ?
C Sc1 Ru 130.23(8) 10_556 1_645 ?
C Sc1 Ru 99.75(7) 9_556 1_645 ?
C Sc1 Ru 99.75(7) 2 1_645 ?
C Sc1 Ru 49.77(8) 2_655 1_645 ?
C Sc1 Ru 80.25(7) 1_655 1_645 ?
Ru Sc1 Ru 107.179(9) 1_655 1_645 ?
Ru Sc1 Ru 72.821(9) 1_545 1_645 ?
Ru Sc1 Ru 180.0 . 1_645 ?
C Sc2 C 35.37(17) 2 . ?
C Sc2 C 96.08(8) 2 14_445 ?
C Sc2 C 119.82(7) . 14_445 ?
C Sc2 C 119.82(7) 2 13 ?
C Sc2 C 96.08(8) . 13 ?
C Sc2 C 143.08(14) 14_445 13 ?
C Sc2 C 119.82(7) 2 13_455 ?
C Sc2 C 96.08(8) . 13_455 ?
C Sc2 C 80.18(14) 14_445 13_455 ?
C Sc2 C 88.29(11) 13 13_455 ?
C Sc2 C 96.08(8) 2 14_545 ?
C Sc2 C 119.82(7) . 14_545 ?
C Sc2 C 88.29(11) 14_445 14_545 ?
C Sc2 C 80.18(14) 13 14_545 ?
C Sc2 C 143.08(14) 13_455 14_545 ?
C Sc2 Ru 141.19(3) 2 5_444 ?
C Sc2 Ru 141.19(3) . 5_444 ?
C Sc2 Ru 48.72(7) 14_445 5_444 ?
C Sc2 Ru 98.15(6) 13 5_444 ?
C Sc2 Ru 48.72(7) 13_455 5_444 ?
C Sc2 Ru 98.15(6) 14_545 5_444 ?
C Sc2 Ru 141.19(3) 2 5_544 ?
C Sc2 Ru 141.19(3) . 5_544 ?
C Sc2 Ru 98.15(6) 14_445 5_544 ?
C Sc2 Ru 48.72(7) 13 5_544 ?
C Sc2 Ru 98.15(6) 13_455 5_544 ?
C Sc2 Ru 48.72(7) 14_545 5_544 ?
Ru Sc2 Ru 70.25(2) 5_444 5_544 ?
C Sc2 Sc2 76.58(8) 2 13 ?
C Sc2 Sc2 48.41(6) . 13 ?
C Sc2 Sc2 166.20(6) 14_445 13 ?
C Sc2 Sc2 47.67(7) 13 13 ?
C Sc2 Sc2 93.23(7) 13_455 13 ?
C Sc2 Sc2 103.97(6) 14_545 13 ?
Ru Sc2 Sc2 133.31(2) 5_444 13 ?
Ru Sc2 Sc2 94.769(17) 5_544 13 ?
C Sc2 Sc2 48.41(6) 2 13_445 ?
C Sc2 Sc2 76.58(8) . 13_445 ?
C Sc2 Sc2 47.67(7) 14_445 13_445 ?
C Sc2 Sc2 166.20(6) 13 13_445 ?
C Sc2 Sc2 103.97(6) 13_455 13_445 ?
C Sc2 Sc2 93.23(7) 14_545 13_445 ?
Ru Sc2 Sc2 94.769(17) 5_444 13_445 ?
Ru Sc2 Sc2 133.31(2) 5_544 13_445 ?
Sc2 Sc2 Sc2 123.91(5) 13 13_445 ?
C Sc2 Sc2 76.58(8) 2 13_455 ?
C Sc2 Sc2 48.41(6) . 13_455 ?
C Sc2 Sc2 103.97(6) 14_445 13_455 ?
C Sc2 Sc2 93.23(7) 13 13_455 ?
C Sc2 Sc2 47.67(7) 13_455 13_455 ?
C Sc2 Sc2 166.20(6) 14_545 13_455 ?
Ru Sc2 Sc2 94.769(17) 5_444 13_455 ?
Ru Sc2 Sc2 133.31(2) 5_544 13_455 ?
Sc2 Sc2 Sc2 63.184(18) 13 13_455 ?
Sc2 Sc2 Sc2 90.52(3) 13_445 13_455 ?
C Sc2 Sc2 48.41(6) 2 13_545 ?
C Sc2 Sc2 76.58(8) . 13_545 ?
C Sc2 Sc2 93.23(7) 14_445 13_545 ?
C Sc2 Sc2 103.97(6) 13 13_545 ?
C Sc2 Sc2 166.20(6) 13_455 13_545 ?
C Sc2 Sc2 47.67(7) 14_545 13_545 ?
Ru Sc2 Sc2 133.31(2) 5_444 13_545 ?
Ru Sc2 Sc2 94.769(17) 5_544 13_545 ?
Sc2 Sc2 Sc2 90.52(3) 13 13_545 ?
Sc2 Sc2 Sc2 63.184(18) 13_445 13_545 ?
Sc2 Sc2 Sc2 123.91(5) 13_455 13_545 ?
C Ru C 87.44(17) 9_566 10_556 ?
C Ru C 180.0 9_566 . ?
C Ru C 92.56(17) 10_556 . ?
C Ru C 92.56(17) 9_566 2_565 ?
C Ru C 180.00(10) 10_556 2_565 ?
C Ru C 87.44(17) . 2_565 ?
C Ru Sc1 123.79(6) 9_566 1_455 ?
C Ru Sc1 56.21(6) 10_556 1_455 ?
C Ru Sc1 56.21(6) . 1_455 ?
C Ru Sc1 123.79(6) 2_565 1_455 ?
C Ru Sc1 56.21(6) 9_566 1_565 ?
C Ru Sc1 123.79(6) 10_556 1_565 ?
C Ru Sc1 123.79(6) . 1_565 ?
C Ru Sc1 56.21(6) 2_565 1_565 ?
Sc1 Ru Sc1 180.0 1_455 1_565 ?
C Ru Sc1 56.21(6) 9_566 1_465 ?
C Ru Sc1 123.79(6) 10_556 1_465 ?
C Ru Sc1 123.79(6) . 1_465 ?
C Ru Sc1 56.21(6) 2_565 1_465 ?
Sc1 Ru Sc1 107.179(9) 1_455 1_465 ?
Sc1 Ru Sc1 72.821(9) 1_565 1_465 ?
C Ru Sc1 123.79(6) 9_566 . ?
C Ru Sc1 56.21(6) 10_556 . ?
C Ru Sc1 56.21(6) . . ?
C Ru Sc1 123.79(6) 2_565 . ?
Sc1 Ru Sc1 72.821(9) 1_455 . ?
Sc1 Ru Sc1 107.179(9) 1_565 . ?
Sc1 Ru Sc1 180.0 1_465 . ?
C Ru Sc2 53.76(6) 9_566 5 ?
C Ru Sc2 53.76(6) 10_556 5 ?
C Ru Sc2 126.24(6) . 5 ?
C Ru Sc2 126.24(6) 2_565 5 ?
Sc1 Ru Sc2 109.969(6) 1_455 5 ?
Sc1 Ru Sc2 70.031(6) 1_565 5 ?
Sc1 Ru Sc2 109.969(6) 1_465 5 ?
Sc1 Ru Sc2 70.031(6) . 5 ?
C Ru Sc2 53.76(6) 9_566 5_455 ?
C Ru Sc2 53.76(6) 10_556 5_455 ?
C Ru Sc2 126.24(6) . 5_455 ?
C Ru Sc2 126.24(6) 2_565 5_455 ?
Sc1 Ru Sc2 70.031(6) 1_455 5_455 ?
Sc1 Ru Sc2 109.969(6) 1_565 5_455 ?
Sc1 Ru Sc2 70.031(6) 1_465 5_455 ?
Sc1 Ru Sc2 109.969(6) . 5_455 ?
Sc2 Ru Sc2 70.25(2) 5 5_455 ?
C Ru Sc2 126.24(6) 9_566 13_455 ?
C Ru Sc2 126.24(6) 10_556 13_455 ?
C Ru Sc2 53.76(6) . 13_455 ?
C Ru Sc2 53.76(6) 2_565 13_455 ?
Sc1 Ru Sc2 70.031(6) 1_455 13_455 ?
Sc1 Ru Sc2 109.969(6) 1_565 13_455 ?
Sc1 Ru Sc2 70.031(6) 1_465 13_455 ?
Sc1 Ru Sc2 109.969(6) . 13_455 ?
Sc2 Ru Sc2 180.0 5 13_455 ?
Sc2 Ru Sc2 109.75(2) 5_455 13_455 ?
C Ru Sc2 126.24(6) 9_566 13 ?
C Ru Sc2 126.24(6) 10_556 13 ?
C Ru Sc2 53.76(6) . 13 ?
C Ru Sc2 53.76(6) 2_565 13 ?
Sc1 Ru Sc2 109.969(6) 1_455 13 ?
Sc1 Ru Sc2 70.031(6) 1_565 13 ?
Sc1 Ru Sc2 109.969(6) 1_465 13 ?
Sc1 Ru Sc2 70.031(6) . 13 ?
Sc2 Ru Sc2 109.75(2) 5 13 ?
Sc2 Ru Sc2 180.000(18) 5_455 13 ?
Sc2 Ru Sc2 70.25(2) 13_455 13 ?
C C Ru 133.72(8) 2 . ?
C C Sc2 72.31(8) 2 . ?
Ru C Sc2 153.97(16) . . ?
C C Sc2 130.09(7) 2 13 ?
Ru C Sc2 77.51(10) . 13 ?
Sc2 C Sc2 83.91(8) . 13 ?
C C Sc2 130.09(7) 2 13_455 ?
Ru C Sc2 77.51(10) . 13_455 ?
Sc2 C Sc2 83.91(8) . 13_455 ?
Sc2 C Sc2 88.29(11) 13 13_455 ?
C C Sc1 72.78(8) 2 1_455 ?
Ru C Sc1 74.03(8) . 1_455 ?
Sc2 C Sc1 122.86(10) . 1_455 ?
Sc2 C Sc1 151.54(15) 13 1_455 ?
Sc2 C Sc1 85.56(4) 13_455 1_455 ?
C C Sc1 72.78(8) 2 . ?
Ru C Sc1 74.03(8) . . ?
Sc2 C Sc1 122.86(10) . . ?
Sc2 C Sc1 85.56(4) 13 . ?
Sc2 C Sc1 151.54(15) 13_455 . ?
Sc1 C Sc1 86.73(10) 1_455 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 C 2.411(2) . ?
Sc1 C 2.411(2) 10_656 ?
Sc1 C 2.411(2) 9_656 ?
Sc1 C 2.411(2) 10_556 ?
Sc1 C 2.411(2) 9_556 ?
Sc1 C 2.411(2) 2 ?
Sc1 C 2.411(2) 2_655 ?
Sc1 C 2.411(2) 1_655 ?
Sc1 Ru 2.7891(2) 1_655 ?
Sc1 Ru 2.7891(2) 1_545 ?
Sc1 Ru 2.7891(2) . ?
Sc1 Ru 2.7891(2) 1_645 ?
Sc2 C 2.349(3) 2 ?
Sc2 C 2.349(3) . ?
Sc2 C 2.377(2) 14_445 ?
Sc2 C 2.377(2) 13 ?
Sc2 C 2.377(2) 13_455 ?
Sc2 C 2.377(2) 14_545 ?
Sc2 Ru 2.8773(7) 5_444 ?
Sc2 Ru 2.8773(7) 5_544 ?
Sc2 Sc2 3.1601(8) 13 ?
Sc2 Sc2 3.1601(8) 13_445 ?
Sc2 Sc2 3.1601(8) 13_455 ?
Sc2 Sc2 3.1601(8) 13_545 ?
Ru C 2.215(3) 9_566 ?
Ru C 2.215(3) 10_556 ?
Ru C 2.215(3) . ?
Ru C 2.215(3) 2_565 ?
Ru Sc1 2.7891(2) 1_455 ?
Ru Sc1 2.7891(2) 1_565 ?
Ru Sc1 2.7891(2) 1_465 ?
Ru Sc2 2.8773(7) 5 ?
Ru Sc2 2.8773(7) 5_455 ?
Ru Sc2 2.8773(7) 13_455 ?
Ru Sc2 2.8773(7) 13 ?
C C 1.428(7) 2 ?
C Sc2 2.377(2) 13 ?
C Sc2 2.377(2) 13_455 ?
C Sc1 2.411(2) 1_455 ?
