Crystal Structures, Phase-Transition, and Photoluminescence of Rare Earth Carbodiimides
Jochen Glaser; Leonid Unverfehrt; Helga Bettentrup; Gunter Heymann; Hubert Huppertz; Thomas Jüstel; H.-Jürgen Meyer; Inorganic Chemistry 47 (2008) 10455–10460; doi:10.1021/ic800985k

data_4306067
_publ_contact_author_address
;
        Institut f\"ur Anorganische Chemie
        Universit\"at T\"ubingen
        Ob dem Himmelreich 7
        72074 T\"ubingen
        Bundesrepublik Deutschland
;
_publ_contact_author_email       juergen.meyer@uni-tuebingen.de
_publ_contact_author_fax         '07071 29-5702'
_publ_contact_author_name        'H.-J\"urgen Meyer'
_publ_contact_author_phone       '07071 29-76226'
_publ_section_title
;
Crystal Structures, Phase-Transition, and Photoluminescence of Rare Earth
Carbodiimides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10455
_journal_page_last               10460
_journal_paper_doi               10.1021/ic800985k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C3 Lu2 N6'
_chemical_formula_sum            'C3 Lu2 N6'
_chemical_formula_weight         470.03
_chemical_name_common            Luthetiumcyanamide
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   none
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   6.2669(9)
_cell_length_b                   6.2669(9)
_cell_length_c                   29.367(6)
_cell_measurement_reflns_used    4348
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      4.00
_cell_volume                     998.8(3)
_computing_cell_refinement       'STOE IPDS I Software'
_computing_data_collection       'STOE IPDS I Software'
_computing_data_reduction        'STOE IPDS I Software'
_computing_molecular_graphics    'Diamond 3.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS I'
_diffrn_measurement_method       Oscillation
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            4918
_diffrn_reflns_theta_full        30.41
_diffrn_reflns_theta_max         30.41
_diffrn_reflns_theta_min         4.00
_diffrn_standards_decay_%        0.001
_diffrn_standards_interval_time  10
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    29.406
_exptl_absorpt_correction_T_max  0.0768
_exptl_absorpt_correction_T_min  0.0218
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Red/X-Shape
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    4.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.760
_refine_diff_density_min         -2.006
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.00091(5)
_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   1.057
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0140
_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^)+(0.0158P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0281
_refine_ls_wR_factor_ref         0.0307
_reflns_number_gt                251
_reflns_number_total             343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800985k_si_001.cif
_cod_data_source_block           Lu2(CN2)3
_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 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4306067