Crystal Structure and Chemical Bonding of Mg3Ru2
Rainer Pöttgen; Viktor Hlukhyy; Aleksey Baranov; Yuri Grin; Inorganic Chemistry 47 (2008) 6051–6055; doi:10.1021/ic800387a

data_4305398
_publ_contact_author
;
       Prof. Dr. Rainer P\"ottgen
       Institut f\"ur Anorganische und Analytische Chemie
       Westf\"alische Wilhelms-Universit\"at M\"unster
       Corrensstrasse 30
       48149 M\"unster
       Bundesrepublik Deutschland
;
_publ_contact_author_email       pottgen@uni-muenster.de
_publ_contact_author_fax         '0049 251 83-36002'
_publ_contact_author_phone       '0049 251 83-36001'
_publ_section_title
;
Crystal Structure and Chemical Bonding of Mg3Ru2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6051
_journal_page_last               6055
_journal_paper_doi               10.1021/ic800387a
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Mg3 Ru2'
_chemical_formula_weight         275.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           213
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 4bd 2ab 3'
_symmetry_space_group_name_H-M   'P 41 3 2'
_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            4
_cell_length_a                   6.9352(6)
_cell_length_b                   6.9352(6)
_cell_length_c                   6.9352(6)
_cell_measurement_temperature    293(2)
_cell_volume                     333.56(5)
_computing_cell_refinement       'ENRAF-NONIUS EXPRESS'
_computing_data_collection       'ENRAF-NONIUS EXPRESS'
_computing_data_reduction        'ENRAF-NONIUS MOLEN'
_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  'Enraf-Nonius CAD4'
_diffrn_measurement_method       Omega-2Theta-Scans
_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  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3844
_diffrn_reflns_theta_full        29.79
_diffrn_reflns_theta_max         29.79
_diffrn_reflns_theta_min         4.16
_diffrn_standards_interval_time  7200s
_exptl_absorpt_coefficient_mu    9.3
_exptl_absorpt_correction_T_max  0.574
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   'semiempirical-psi scans'
_exptl_crystal_colour            silvery
_exptl_crystal_density_diffrn    5.48
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             496
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.16(13)
_refine_ls_extinction_coef       0.0070(9)
_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   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0134
_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^)+(0.0079P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0228
_refine_ls_wR_factor_ref         0.0235
_reflns_number_gt                153
_reflns_number_total             168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800387a-file001.cif
_cod_data_source_block           ru2mg3
_cod_original_formula_sum        Mg3Ru2
_cod_database_code               4305398