Eu~2~Si~5~N~8~ and EuYbSi~4~N~7~. The First Nitridosilicates with a Divalent Rare Earth Metal
Huppertz, Hubert; Schnick, Wolfgang; Acta Crystallographica Section C 53 (1997) 1751–1753; doi:10.1107/S0108270197008767

data_2006836
_publ_section_title
;
 Eu~2~Si~5~N~8~ and EuYbSi~4~N~7~. The First Nitridosilicates with a
 Divalent Rare Earth Metal
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1751
_journal_page_last               1753
_journal_paper_doi               10.1107/S0108270197008767
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'Eu Yb Si4 N7'
_chemical_formula_structural     'Eu Yb Si4 N7'
_chemical_formula_sum            'Eu N7 Si4 Yb'
_chemical_formula_weight         535.43
_chemical_name_common            'Europium ytterbium nitridosilicate'
_chemical_name_systematic
;
 Europium-ytterbium-tetrasiliconheptanitride
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_audit_creation_method           'Siemens SHELXTL'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.9822(3)
_cell_length_b                   5.9822(3)
_cell_length_c                   9.7455(4)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.48
_cell_measurement_theta_min      5.74
_cell_volume                     302.03(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1994)'
_computing_molecular_graphics    'KPLOT (Hundt, 1979)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\w 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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4996
_diffrn_reflns_theta_max         52.48
_diffrn_reflns_theta_min         3.93
_diffrn_standards_decay_%        1.36
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    26.406
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    5.887
_exptl_crystal_description       Prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.693
_refine_diff_density_min         -4.206
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.013(11)
_refine_ls_extinction_coef       0.0436(13)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         1378
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_obs          .0212
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0251P)^2^+0.1496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0491
_refine_ls_wR_factor_obs         .0478
_reflns_number_observed          1250
_reflns_number_total             1378
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1226.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0251P)^2^+0.1496P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0251P)^2^+0.1496P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006836