Sc<sub>5</sub>Pd<sub>4</sub>Si<sub>6</sub>- crystal structure and <sup>29</sup>Si/<sup>45</sup>Sc solid state MAS NMR spectroscopic investigations.
Schubert, Lea; Doerenkamp, Carsten; Haverkamp, Sandra; Heletta, Lukas; Eckert, Hellmut; Pöttgen, Rainer; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13025–13031; doi:10.1039/c8dt02083c

data_7047198
_publ_section_title
;
 Sc<sub>5</sub>Pd<sub>4</sub>Si<sub>6</sub>- crystal structure and
 <sup>29</sup>Si/<sup>45</sup>Sc solid state MAS NMR spectroscopic
 investigations.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13025
_journal_page_last               13031
_journal_paper_doi               10.1039/c8dt02083c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'Pd4 Sc5 Si6'
_chemical_formula_weight         818.9
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9767(3)
_cell_length_b                   9.4598(7)
_cell_length_c                   13.159(1)
_cell_measurement_temperature    293
_cell_volume                     495.03(6)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     0.71359
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.006
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3526
_diffrn_reflns_theta_full        33.44
_diffrn_reflns_theta_max         33.44
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    11.0
_exptl_crystal_density_diffrn    5.49
_exptl_crystal_F_000             746
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       450(30)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    0.97
_refine_ls_goodness_of_fit_ref   0.96
_refine_ls_number_constraints    0
_refine_ls_number_parameters     29
_refine_ls_number_reflns         578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0124
_refine_ls_R_factor_gt           0.0096
_refine_ls_shift/su_max          0.0197
_refine_ls_shift/su_mean         0.0038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0235
_refine_ls_wR_factor_ref         0.0245
_reflns_number_gt                529
_reflns_number_total             578
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c8dt02083c1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7047198.cif.
;
_cod_original_cell_volume        495.0
_cod_original_sg_symbol_Hall     '-I -2x;-2y;-2z'
_cod_database_code               7047198