Experimental Electron Density of the Complex Carbides Sc3[Fe(C2)2] and Sc3[Co(C2)2]
Benjamin Rohrmoser; Georg Eickerling; Manuel Presnitz; Wolfgang Scherer; Volker Eyert; Rolf-Dieter Hoffmann; Ute Ch. Rodewald; Christian Vogt; Rainer Pöttgen; Journal of the American Chemical Society 129 (2007) 9356–9365; doi:10.1021/ja068137y

data_4109720
_publ_contact_author_address
;
 Chemische Physik und Materialwissenschaften
 Universit\"at Augsburg
 D-86159 Augsburg (Germany)

;
_publ_contact_author_email       wolfgang.scherer@physik.uni-augsburg.de
_publ_contact_author_fax         +49(821)5983227
_publ_contact_author_name
;
 Prof. W. Scherer
;
_publ_contact_author_phone       +49(821)5983350
_publ_section_title
;
 Experimental Electron Density of the Complex Carbides Sc3[Fe(C2)2] and
 Sc3[Co(C2)2]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9356
_journal_page_last               9365
_journal_paper_doi               10.1021/ja068137y
_journal_volume                  129
_journal_year                    2007
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C4 Fe Sc3'
_chemical_formula_sum            'C4 Fe Sc3'
_chemical_formula_weight         238.77
_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'
_audit_creation_date             'Nov  7 14:47:30 2006'
_audit_creation_method           'PLATON <TABLE ACC> option''
_audit_update_record             ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.3689(10)
_cell_length_b                   4.3818(10)
_cell_length_c                   12.0959(10)
_cell_measurement_reflns_used    6787
_cell_measurement_temperature    293(2)
_cell_volume                     178.56(7)
_computing_cell_refinement
;
;
_computing_data_collection
;
;
_computing_data_reduction
;
;
_computing_publication_material  'XD (Koritsanszky et al, 1995)'
_computing_structure_refinement  'XD (Koritsanszky et al, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            1018
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        69.85
_diffrn_reflns_theta_max         69.85
_diffrn_reflns_theta_min         3.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  7200s
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.203
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Absorption correction was performed using 
 X-RED32, Vers. 1.10, X-SHAPE, Vers. 2.05
 program package for crystal shape refinement
 STOE & Cie GmbH, Darmstadt, Germany, 2004
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.441
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             226
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.36
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1083
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         853
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0155
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
     calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0133
_reflns_number_gt                853
_reflns_number_total             1018
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja068137ysi20061114_093337.cif
_cod_data_source_block           global
_cod_database_code               4109720