A novel europium (III) nitridoborate Eu3[B3N6]: Synthesis, crystal structure, magnetic properties, and Raman spectra
Aydemir, Umut; Kokal, Ilkin; Prots, Yurii; Förster, Tobias; Sichelschmidt, Jörg; Schappacher, Falko M.; Pöttgen, Rainer; Ormeci, Alim; Somer, Mehmet; Journal of Solid State Chemistry 239 (2016) 75–83; doi:10.1016/j.jssc.2016.04.016

data_1561435
_publ_section_title
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 A novel europium (III) nitridoborate Eu3[B3N6]: Synthesis, crystal
 structure, magnetic properties, and Raman spectra
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              75
_journal_page_last               83
_journal_paper_doi               10.1016/j.jssc.2016.04.016
_journal_volume                  239
_journal_year                    2016
_chemical_formula_sum            'B3 Eu3 N6'
_chemical_formula_weight         572.37
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.9370(4)
_cell_length_b                   11.9370(4)
_cell_length_c                   6.8073(4)
_cell_measurement_reflns_used    7614
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.22
_cell_measurement_theta_min      2.82
_cell_volume                     840.03(6)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2005)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2005)'
_computing_molecular_graphics    'Diamond 3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
scan:

	Number of images: 80
	Slice: 86.0000 - 206.0000
        Image width: 1.5000
	Exp time: 600.0000
	Rotation axis: Omega
	Omega: 0.0000
	Chi: 5.0000
	Phi: 0.0000
	XTD: 127.4000
	2theta: 0.0000
scan:
	Number of images: 80
        Slice: 86.0000 - 206.0000
        Image width: 1.5000
        Exp time: 600.0000
        Rotation axis: Omega
        Omega: 0.0000
        Chi: 30.0000
        Phi: 0.0000
        XTD: 127.4000
        2theta: 0.0000
;
_diffrn_measurement_device       'RAXIS conversion'
_diffrn_measurement_method       oscillation
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.119
_diffrn_reflns_av_sigmaI/netI    0.061
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6646
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        34.95
_diffrn_reflns_theta_max         34.95
_diffrn_reflns_theta_min         2.69
_diffrn_source_current           20.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           60.0000
_exptl_absorpt_coefficient_mu    17.61
_exptl_absorpt_correction_T_max  0.2498
_exptl_absorpt_correction_T_min  0.0370
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Corp., 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.79
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platelet, hexagonal shaped'
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.045
_refine_diff_density_max         6.121
_refine_diff_density_min         -4.695
_refine_ls_extinction_coef       0.0037(4)
_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   1.153
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_gt           0.038
_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^)+(0.0521P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_gt          0.100
_refine_ls_wR_factor_ref         0.102
_reflns_number_gt                780
_reflns_number_total             833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-239-75.cif
_cod_data_source_block           ik403h_Eu3B3N6
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               1561435