La<sub>2</sub>(CN<sub>2</sub>)<sub>3</sub> - the missing link of rare-earth carbodiimides, prepared through an efficient synthetic route and its Ce<sup>3+</sup> activated photoluminescence.
Schneiderhan, Philipp; Bayat, Elaheh; Ströbele, Markus; Enseling, David; Jüstel, Thomas; Meyer, H-Jürgen; Dalton transactions (Cambridge, England : 2003) 54 (2025) 4909–4917; doi:10.1039/d5dt00060b

data_7718110
_publ_section_title
;
 La<sub>2</sub>(CN<sub>2</sub>)<sub>3</sub> - the missing link of
 rare-earth carbodiimides, prepared through an efficient synthetic route
 and its Ce<sup>3+</sup> activated photoluminescence.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4909
_journal_page_last               4917
_journal_paper_doi               10.1039/d5dt00060b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C6 H9 La N6 O9'
_chemical_formula_sum            'C6 H9 La N6 O9'
_chemical_formula_weight         448.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2lp5p5
_audit_creation_date             2024-11-18
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2024-11-18 deposited with the CCDC.	2025-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.223(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0793(4)
_cell_length_b                   17.1808(7)
_cell_length_c                   8.5107(4)
_cell_measurement_reflns_used    5527
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      79.5280
_cell_measurement_theta_min      5.1200
_cell_volume                     1166.09(9)
_computing_cell_refinement       'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.142a 64-bit (release 17-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -120.00 -66.00   0.50    4.00    --  -49.93-139.00 147.00  108
  2  \w    -82.00 -57.00   0.50    4.00    --  -49.93 139.00-152.00   50
  3  \w    -59.00 -34.00   0.50    4.00    --  -49.93 129.00  33.00   50
  4  \w   -118.00 -78.00   0.50    4.00    --  -49.93-129.00 -39.00   80
  5  \w     60.00 101.00   0.50    4.00    --   49.93-139.00 147.00   82
  6  \w     66.00  92.00   0.50    4.00    --   49.93-129.00 -39.00   52
  7  \w   -122.00 -97.00   0.50   20.00    --  -90.00-139.00 147.00   50
  8  \w    -63.00 -37.00   0.50   20.00    --  -90.00 129.00  33.00   52
  9  \w   -112.00 -86.00   0.50   20.00    --  -90.00-129.00 -39.00   52
 10  \w    -82.00 -57.00   0.50   20.00    --  -90.00 139.00-152.00   50
 11  \w    111.00 136.00   0.50   20.00    --  111.50 129.00  33.00   50
 12  \w     82.00 122.00   0.50   20.00    --  111.50-139.00 147.00   80
 13  \w     44.00  76.00   0.50   20.00    --  111.50-129.00 -39.00   64
 14  \w    102.00 135.00   0.50   20.00    --  111.50 139.00-152.00   66
 15  \w   -111.00 -79.00   0.50    4.00    --  -49.93-125.00  30.00   64
 16  \w    -26.00  21.00   0.50    4.00    --  -49.93  19.00 -30.00   94
 17  \w   -104.00 -79.00   0.50    4.00    --  -49.93-125.00-180.00   50
 18  \w    -26.00  20.00   0.50    4.00    --  -49.93  19.00 120.00   92
 19  \w    -24.00  22.00   0.50    4.00    --  -49.93  19.00-120.00   92
 20  \w    -23.00  22.00   0.50    4.00    --  -49.93  19.00  60.00   90
 21  \w    -15.00  25.00   0.50    4.00    --   49.93 -19.00  60.00   80
 22  \w   -118.00 -85.00   0.50   20.00    --  -90.00   0.00-180.00   66
 23  \w     47.00 106.00   0.50   20.00    --  111.50 -94.00   0.00  118
 24  \w     43.00  73.00   0.50   20.00    --  111.50 -94.00  90.00   60
 25  \w     62.00  88.00   0.50   20.00    --  111.50 -77.00 150.00   52
 26  \w     78.00 103.00   0.50   20.00    --  111.50 -94.00  90.00   50
 27  \w     42.00  68.00   0.50   20.00    --  111.50 -61.00 120.00   52
 28  \w    104.00 177.00   0.50   20.00    --  111.50  45.00 -90.00  146
 29  \w     42.00  70.00   0.50   20.00    --  111.50 -61.00   0.00   56
 30  \w     47.00  73.00   0.50   20.00    --  111.50 -77.00 120.00   52
 31  \w     41.00 106.00   0.50   20.00    --  111.50 -94.00 -30.00  130
 32  \w     43.00  68.00   0.50   20.00    --  111.50 -61.00  30.00   50
 33  \w    146.00 171.00   0.50   20.00    --  111.50  15.00 150.00   50
 34  \w     41.00  67.00   0.50   20.00    --  111.50 -77.00-150.00   52
 35  \w     73.00  99.00   0.50   20.00    --  111.50 -94.00  60.00   52
 36  \w    110.00 142.00   0.50   20.00    --  111.50  30.00 120.00   64
 37  \w     99.00 173.00   0.50   20.00    --  111.50  61.00 150.00  148
 38  \w    106.00 137.00   0.50   20.00    --  111.50 125.00  60.00   62
 39  \w     51.00  91.00   0.50   20.00    --  111.50-125.00 -60.00   80
 40  \w    105.00 159.00   0.50   20.00    --  111.50  45.00 -30.00  108
 41  \w     49.00 108.00   0.50   20.00    --  111.50 -78.00 130.28  118
 42  \w     54.00  80.00   0.50   20.00    --  111.50 -77.00  30.00   52
 43  \w    100.00 137.00   0.50   20.00    --  111.50  61.00   0.00   74
 44  \w    153.00 178.00   0.50   20.00    --  111.50  61.00   0.00   50
 45  \w     43.00  78.00   0.50   20.00    --  111.50-125.00  60.00   70
 46  \w     51.00  96.00   0.50   20.00    --  111.50 -77.00-120.00   90
 47  \w     76.00 111.00   0.50   20.00    --  111.50-125.00 -90.00   70
 48  \w     58.00 110.00   0.50   20.00    --  111.50-125.00-120.00  104
 49  \w    118.00 144.00   0.50   20.00    --  111.50 125.00 -90.00   52
 50  \w     53.00  79.00   0.50   20.00    --  111.50 -77.00 -90.00   52
 51  \w     46.00  72.00   0.50   20.00    --  111.50 -77.00 -30.00   52
 52  \w     76.00 102.00   0.50   20.00    --  111.50 -77.00 -30.00   52
 53  \w    150.00 176.00   0.50   20.00    --  111.50  77.00-180.00   52
 54  \w     44.00  91.00   0.50   20.00    --  111.50-125.00 150.00   94
 55  \w     43.00  69.00   0.50   20.00    --  111.50-125.00 -90.00   52
 56  \w     45.00  78.00   0.50   20.00    --  111.50 -77.00 -60.00   66
 57  \w     99.00 137.00   0.50   20.00    --  111.50  77.00-180.00   76
 58  \w     80.00 106.00   0.50   20.00    --  111.50 -94.00 120.00   52
 59  \w    109.00 140.00   0.50   20.00    --  111.50  30.00-120.00   62
 60  \w    147.00 176.00   0.50   20.00    --  111.50  30.00 120.00   58
 61  \w    136.00 178.00   0.50   20.00    --  111.50  15.00  30.00   84
 62  \w     95.00 137.00   0.50   20.00    --  111.50 125.00 -30.00   84
 63  \w    134.00 169.00   0.50   20.00    --  111.50  77.00  30.00   70
 64  \w    145.00 178.00   0.50   20.00    --  111.50  30.00-150.00   66
 65  \w     52.00  96.00   0.50   20.00    --  111.50 -94.00 -60.00   88
 66  \w     73.00 103.00   0.50   20.00    --  111.50 -94.00  30.00   60
 67  \w     45.00  70.00   0.50   20.00    --  111.50 -61.00  90.00   50
 68  \w     86.00 136.00   0.50   20.00    --  111.50 -88.00-118.17  100
 69  \w     43.00  68.00   0.50   20.00    --  111.50 -61.00 150.00   50
 70  \w    -65.00 -38.00   0.50    4.00    --  -49.93 -57.00 120.00   54
 71  \w    -55.00 -30.00   0.50    4.00    --  -49.93 -77.00 120.00   50
 72  \w    -57.00 -32.00   0.50    4.00    --  -49.93 -77.00 -60.00   50
 73  \w    -84.00 -45.00   0.50    4.00    --  -49.93 -39.00  -6.76   78
 74  \w    -72.00 -44.00   0.50    4.00    --  -49.93 -37.00-150.00   56
 75  \w    -76.00 -34.00   0.50    4.00    --  -49.93 -77.00 -30.00   84
 76  \w    -58.00 -32.00   0.50    4.00    --  -49.93 -77.00-150.00   52
 77  \w    -57.00 -31.00   0.50    4.00    --  -49.93 -77.00 -90.00   52
 78  \w    -66.00 -31.00   0.50    4.00    --  -49.93 -77.00-180.00   70
 79  \w    -90.00 -44.00   0.50    4.00    --  -49.93 -37.00 -90.00   92
 80  \w    -58.00 -30.00   0.50    4.00    --  -49.93 -77.00  30.00   56
 81  \w    -67.00 -30.00   0.50    4.00    --  -49.93 -77.00  90.00   74
 82  \w    -60.00 -34.00   0.50    4.00    --  -49.93 -77.00 150.00   52
 83  \w    -57.00 -32.00   0.50    4.00    --  -49.93 -77.00-120.00   50
 84  \w    -64.00 -31.00   0.50    4.00    --  -49.93 -77.00  60.00   66
 85  \w    -61.00 -30.00   0.50    4.00    --  -49.93 -77.00   0.00   62
 86  \w    -64.00 -38.00   0.50    4.00    --  -49.93 -57.00-150.00   52
 87  \w    -65.00 -39.00   0.50    4.00    --  -49.93 -57.00  90.00   52
 88  \w     46.00  78.00   0.50    4.00    --   49.93  19.00 150.00   64
 89  \w     50.00  80.00   0.50    4.00    --   49.93  37.00 -60.00   60
 90  \w   -161.00-136.00   0.50   20.00    --  -90.00 -73.00-164.08   50
 91  \w   -100.00 -74.00   0.50   20.00    --  -90.00 -67.00 -12.47   52
 92  \w    -97.00 -72.00   0.50   20.00    --  -90.00 -74.00 111.29   50
 93  \w    -98.00 -72.00   0.50   20.00    --  -90.00 -73.00-164.08   52
 94  \w    -96.00 -71.00   0.50   20.00    --  -90.00 -75.00-145.35   50
 95  \w    -98.00 -72.00   0.50   20.00    --  -90.00 -74.00 -43.27   52
 96  \w    -98.00 -72.00   0.50   20.00    --  -90.00 -72.00  96.85   52
 97  \w   -103.00 -77.00   0.50   20.00    --  -90.00 -60.00-153.73   52
 98  \w   -102.00 -76.00   0.50   20.00    --  -90.00 -64.00 -34.57   52
 99  \w    -99.00 -74.00   0.50   20.00    --  -90.00 -67.00  36.86   50
100  \w   -159.00-133.00   0.50   20.00    --  -90.00 -75.00 -98.87   52
101  \w    -99.00 -73.00   0.50   20.00    --  -90.00 -71.00-131.11   52
102  \w   -151.00-125.00   0.50   20.00    --  -90.00 -74.00 128.20   52
103  \w    -98.00 -72.00   0.50   20.00    --  -90.00 -74.00 128.20   52
104  \w    -96.00 -70.00   0.50   20.00    --  -90.00 -77.00  90.00   52
105  \w   -100.00 -75.00   0.50   20.00    --  -90.00 -66.00  62.70   50
106  \w    -97.00 -71.00   0.50   20.00    --  -90.00 -75.00-115.64   52
107  \w   -101.00 -75.00   0.50   20.00    --  -90.00 -66.00 156.23   52
108  \w   -100.00 -74.00   0.50   20.00    --  -90.00 -68.00 -80.57   52
109  \w    -96.00 -70.00   0.50   20.00    --  -90.00 -77.00  30.00   52
110  \w    -97.00 -72.00   0.50   20.00    --  -90.00 -73.00  12.09   50
111  \w   -103.00 -77.00   0.50   20.00    --  -90.00 -61.00 134.30   52
112  \w    -96.00 -71.00   0.50   20.00    --  -90.00 -75.00 -98.87   50
113  \w    -97.00 -72.00   0.50   20.00    --  -90.00 -73.00  58.52   50
114  \w    -98.00 -73.00   0.50   20.00    --  -90.00 -71.00 179.13   50
115  \w   -103.00 -77.00   0.50   20.00    --  -90.00 -59.00 112.25   52
116  \w    -96.00 -70.00   0.50   20.00    --  -90.00 -77.00 150.00   52
117  \w   -155.00-129.00   0.50   20.00    --  -90.00 -71.00 179.13   52
118  \w   -100.00 -74.00   0.50   20.00    --  -90.00 -72.00 -56.93   52
119  \w    -97.00 -71.00   0.50   20.00    --  -90.00 -77.00 -60.00   52
120  \w    -98.00 -72.00   0.50   20.00    --  -90.00 -74.00 -81.56   52
121  \w     92.00 117.00   0.50   20.00    --  111.50  77.00-180.00   50
122  \w    106.00 139.00   0.50   20.00    --  111.50  61.00 -60.00   66
123  \w    146.00 172.00   0.50   20.00    --  111.50  77.00  60.00   52
124  \w     93.00 125.00   0.50   20.00    --  111.50  77.00 -90.00   64
125  \w     93.00 127.00   0.50   20.00    --  111.50  77.00  60.00   68
126  \w     98.00 162.00   0.50   20.00    --  111.50  61.00 120.00  128
127  \w    100.00 140.00   0.50   20.00    --  111.50  61.00 -90.00   80
128  \w    153.00 178.00   0.50   20.00    --  111.50  61.00-120.00   50
129  \w    142.00 168.00   0.50   20.00    --  111.50  77.00-180.00   52
130  \w     99.00 139.00   0.50   20.00    --  111.50  61.00-120.00   80
131  \w     92.00 129.00   0.50   20.00    --  111.50  77.00  30.00   74
132  \w     92.00 156.00   0.50   20.00    --  111.50  77.00 -30.00  128
133  \w    132.00 172.00   0.50   20.00    --  111.50  77.00 -60.00   80
134  \w     92.00 118.00   0.50   20.00    --  111.50  77.00 -60.00   52
135  \w    147.00 173.00   0.50   20.00    --  111.50  77.00  90.00   52
136  \w     95.00 130.00   0.50   20.00    --  111.50  77.00  90.00   70
137  \w    129.00 155.00   0.50   20.00    --  111.50  77.00   0.00   52
138  \w     93.00 119.00   0.50   20.00    --  111.50  77.00   0.00   52
139  \w    130.00 156.00   0.50   20.00    --  111.50  77.00-150.00   52
140  \w     41.00  66.00   0.50   20.00    --  111.50 -61.00-180.00   50
141  \w     94.00 127.00   0.50   20.00    --  111.50  77.00-150.00   66
142  \w    100.00 163.00   0.50   20.00    --  111.50  61.00  30.00  126
143  \w    151.00 177.00   0.50   20.00    --  111.50  30.00  60.00   52
144  \w    105.00 131.00   0.50   20.00    --  111.50  45.00 150.00   52
145  \w     41.00  66.00   0.50   20.00    --  111.50 -61.00-150.00   50
146  \w    121.00 174.00   0.50   20.00    --  111.50  45.00-180.00  106
147  \w     44.00  70.00   0.50   20.00    --  111.50-125.00  90.00   52
148  \w     94.00 120.00   0.50   20.00    --  111.50  77.00 150.00   52
149  \w    142.00 174.00   0.50   20.00    --  111.50  77.00 120.00   64
150  \w    101.00 129.00   0.50   20.00    --  111.50  61.00  60.00   56
151  \w     94.00 124.00   0.50   20.00    --  111.50  77.00 120.00   60
152  \w    138.00 164.00   0.50   20.00    --  111.50  61.00-150.00   52
153  \w     98.00 124.00   0.50   20.00    --  111.50  61.00-150.00   52
154  \w    140.00 174.00   0.50   20.00    --  111.50  61.00 -30.00   68
155  \w    100.00 133.00   0.50   20.00    --  111.50  61.00 -30.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0014126000
_diffrn_orient_matrix_UB_12      0.0895571000
_diffrn_orient_matrix_UB_13      0.0100750000
_diffrn_orient_matrix_UB_21      -0.1135009000
_diffrn_orient_matrix_UB_22      -0.0045009000
_diffrn_orient_matrix_UB_23      0.1288838000
_diffrn_orient_matrix_UB_31      0.1561933000
_diffrn_orient_matrix_UB_32      -0.0024897000
_diffrn_orient_matrix_UB_33      0.1300867000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            41457
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.464
_diffrn_reflns_theta_min         5.149
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    29.027
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.112a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.552
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+0.4704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2257
_reflns_number_total             2378
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00060b1.cif
_cod_data_source_block           lacyh2o
_cod_depositor_comments
'Adding full bibliography for 7718110--7718112.cif.'
_cod_database_code               7718110
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'La C6 N6 O9 H9'
_shelx_estimated_absorpt_t_max   0.722
_shelx_estimated_absorpt_t_min   0.319
_olex2_refinement_description
;
;
_shelx_res_checksum              44537
_shelx_hkl_checksum              79596
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 4.430
_oxdiff_exptl_absorpt_empirical_full_min 0.286