#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:12:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179098 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306067.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4306067
loop_
_publ_author_name
'Jochen Glaser'
'Leonid Unverfehrt'
'Helga Bettentrup'
'Gunter Heymann'
'Hubert Huppertz'
'Thomas Jüstel'
'H.-Jürgen Meyer'
_publ_contact_author_address
;
        Institut für Anorganische Chemie
        Universität Tübingen
        Ob dem Himmelreich 7
        72074 Tübingen
        Bundesrepublik Deutschland
;
_publ_contact_author_email       juergen.meyer@uni-tuebingen.de
_publ_contact_author_fax         '07071 29-5702'
_publ_contact_author_name        'H.-Jürgen 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0158P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z+1/2'
'-x+y, -x, z'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'-y, -x, z-1/2'
'x-y, x, -z'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x-y+2/3, x+1/3, -z+1/3'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x-y+1/3, x+2/3, -z+2/3'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.3333 0.6667 0.002466(6) 0.0139(1) Uani 1 3 d S . .
N1 N 0.5960(7) 0.0036(7) 0.0442(1) 0.0205(6) Uani 1 1 d . . .
C5 C 0.6667 0.039(1) 0.0833 0.019(1) Uani 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Lu1 0.01555(12) 0.01555(12) 0.01066(13) 0.000 0.000 0.00777(6)
N1 0.0285(17) 0.0182(15) 0.0134(12) 0.0021(12) -0.0018(13) 0.0108(14)
C5 0.028(3) 0.0178(15) 0.015(2) -0.0014(9) -0.0027(19) 0.0140(16)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Lu1 N1 93.78(11) . 2_665 ?
N1 Lu1 N1 93.78(11) . 4_565 ?
N1 Lu1 N1 93.78(11) 2_665 4_565 ?
N1 Lu1 N1 160.03(17) . 20_455 ?
N1 Lu1 N1 76.47(12) 2_665 20_455 ?
N1 Lu1 N1 104.10(19) 4_565 20_455 ?
N1 Lu1 N1 76.47(12) . 19_675 ?
N1 Lu1 N1 104.10(19) 2_665 19_675 ?
N1 Lu1 N1 160.03(17) 4_565 19_675 ?
N1 Lu1 N1 88.90(12) 20_455 19_675 ?
N1 Lu1 N1 104.10(19) . 22_655 ?
N1 Lu1 N1 160.03(17) 2_665 22_655 ?
N1 Lu1 N1 76.47(12) 4_565 22_655 ?
N1 Lu1 N1 88.90(12) 20_455 22_655 ?
N1 Lu1 N1 88.90(12) 19_675 22_655 ?
N1 Lu1 Lu1 130.27(9) . 19_565 ?
N1 Lu1 Lu1 38.73(8) 2_665 19_565 ?
N1 Lu1 Lu1 101.44(9) 4_565 19_565 ?
N1 Lu1 Lu1 37.73(9) 20_455 19_565 ?
N1 Lu1 Lu1 98.11(9) 19_675 19_565 ?
N1 Lu1 Lu1 125.40(9) 22_655 19_565 ?
N1 Lu1 Lu1 38.73(8) . 19_675 ?
N1 Lu1 Lu1 101.44(9) 2_665 19_675 ?
N1 Lu1 Lu1 130.27(9) 4_565 19_675 ?
N1 Lu1 Lu1 125.40(9) 20_455 19_675 ?
N1 Lu1 Lu1 37.73(9) 19_675 19_675 ?
N1 Lu1 Lu1 98.11(9) 22_655 19_675 ?
Lu1 Lu1 Lu1 119.841(1) 19_565 19_675 ?
N1 Lu1 Lu1 101.44(9) . 19_665 ?
N1 Lu1 Lu1 130.27(9) 2_665 19_665 ?
N1 Lu1 Lu1 38.73(8) 4_565 19_665 ?
N1 Lu1 Lu1 98.11(9) 20_455 19_665 ?
N1 Lu1 Lu1 125.40(9) 19_675 19_665 ?
N1 Lu1 Lu1 37.73(9) 22_655 19_665 ?
Lu1 Lu1 Lu1 119.841(1) 19_565 19_665 ?
Lu1 Lu1 Lu1 119.841(1) 19_675 19_665 ?
C5 N1 Lu1 135.1(3) . . ?
C5 N1 Lu1 120.4(4) . 19_675 ?
Lu1 N1 Lu1 103.53(12) . 19_675 ?
N1 C5 N1 179.9(7) 17_654 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 N1 2.279(4) . ?
Lu1 N1 2.279(4) 2_665 ?
Lu1 N1 2.279(4) 4_565 ?
Lu1 N1 2.330(3) 20_455 ?
Lu1 N1 2.330(3) 19_675 ?
Lu1 N1 2.330(3) 22_655 ?
Lu1 Lu1 3.6211(5) 19_565 ?
Lu1 Lu1 3.6211(5) 19_675 ?
Lu1 Lu1 3.6211(5) 19_665 ?
N1 C5 1.211(3) . ?
N1 Lu1 2.330(3) 19_675 ?
C5 N1 1.211(3) 17_654 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Lu1 N1 C5 64.5(4) 2_665 . . . ?
N1 Lu1 N1 C5 -29.5(4) 4_565 . . . ?
N1 Lu1 N1 C5 124.2(5) 20_455 . . . ?
N1 Lu1 N1 C5 168.1(5) 19_675 . . . ?
N1 Lu1 N1 C5 -106.5(5) 22_655 . . . ?
Lu1 Lu1 N1 C5 78.9(5) 19_565 . . . ?
Lu1 Lu1 N1 C5 168.1(5) 19_675 . . . ?
Lu1 Lu1 N1 C5 -67.9(4) 19_665 . . . ?
N1 Lu1 N1 Lu1 -103.6(2) 2_665 . . 19_675 ?
N1 Lu1 N1 Lu1 162.35(16) 4_565 . . 19_675 ?
N1 Lu1 N1 Lu1 -43.9(3) 20_455 . . 19_675 ?
N1 Lu1 N1 Lu1 0.0 19_675 . . 19_675 ?
N1 Lu1 N1 Lu1 85.36(14) 22_655 . . 19_675 ?
Lu1 Lu1 N1 Lu1 -89.21(13) 19_565 . . 19_675 ?
Lu1 Lu1 N1 Lu1 124.00(11) 19_665 . . 19_675 ?
