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_7718112
_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         'C3 H11 La N3 O8, C3 H2 N3 O3, H2 O'
_chemical_formula_sum            'C6 H15 La N6 O12'
_chemical_formula_weight         502.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-11 deposited with the CCDC.	2025-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                66.312(5)
_cell_angle_beta                 88.178(3)
_cell_angle_gamma                75.768(4)
_cell_formula_units_Z            2
_cell_length_a                   6.3215(3)
_cell_length_b                   11.0993(6)
_cell_length_c                   11.8544(5)
_cell_measurement_reflns_used    5970
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      77.2360
_cell_measurement_theta_min      4.4850
_cell_volume                     736.19(7)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (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 0.999
_diffrn_measured_fraction_theta_max 0.998
_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    -62.00 -24.00   0.50    5.00    --  -49.71  97.00 -93.00   76
  2  \w     -5.00  20.00   0.50    5.00    --  -49.71  97.00 -93.00   50
  3  \w   -122.00 -96.00   0.50   25.00    --  -85.75 -97.00 157.00   52
  4  \w    119.00 144.00   0.50   25.00    --  107.25  97.00 -93.00   50
  5  \w     80.00 105.00   0.50   25.00    --  107.25 -97.00 157.00   50
  6  \w     47.00  72.00   0.50   25.00    --  107.25 -97.00 157.00   50
  7  \w    -28.00  -2.00   0.50    5.00    --    4.00 110.00 156.71   52
  8  \w    -25.00   0.00   0.50    5.00    --    8.00 107.00 -92.07   50
  9  \w    -25.00   0.00   0.50    5.00    --    8.00 107.00  64.61   50
 10  \w      0.00  33.00   0.50    5.00    --   20.00  94.00-123.04   66
 11  \w     -5.00  20.00   0.50    5.00    --   24.00  99.00 151.93   50
 12  \w     -1.00  24.00   0.50    5.00    --   28.00  98.00 104.82   50
 13  \w      6.00  31.00   0.50    5.00    --   32.00  92.00  -2.30   50
 14  \w    -59.00 -30.00   0.50    5.00    --  -49.71 -77.00 150.00   58
 15  \w    -58.00 -32.00   0.50    5.00    --  -49.71 -77.00 -30.00   52
 16  \w   -108.00 -82.00   0.50    5.00    --  -49.71 -77.00 -30.00   52
 17  \w    -55.00  21.00   0.50    5.00    --  -49.71  57.00-120.00  152
 18  \w    -56.00 -30.00   0.50    5.00    --  -49.71 -77.00   0.00   52
 19  \w    -58.00 -32.00   0.50    5.00    --  -49.71 -77.00  60.00   52
 20  \w     30.00  56.00   0.50    5.00    --   49.71  77.00 -30.00   52
 21  \w     32.00  58.00   0.50    5.00    --   49.71  77.00-180.00   52
 22  \w     69.00  97.00   0.50    5.00    --   49.71  77.00-180.00   56
 23  \w     -3.00  77.00   0.50    5.00    --   49.71 -97.00 157.00  160
 24  \w    -83.00 -37.00   0.50    5.00    --  -56.00 -77.00-149.53   92
 25  \w   -106.00 -79.00   0.50    5.00    --  -56.00 -77.00 -86.67   54
 26  \w    -73.00 -36.00   0.50    5.00    --  -56.00 -77.00 -86.67   74
 27  \w     38.00  70.00   0.50    5.00    --   56.00  74.00 101.51   64
 28  \w    -68.00 -42.00   0.50    5.00    --  -60.00 -73.00 133.25   52
 29  \w    -66.00 -40.00   0.50    5.00    --  -60.00 -77.00 -37.91   52
 30  \w    -70.00 -44.00   0.50    5.00    --  -60.00 -74.00 110.11   52
 31  \w     41.00  67.00   0.50    5.00    --   60.00  77.00  34.52   52
 32  \w    -78.00 -44.00   0.50    5.00    --  -64.00 -77.00  94.74   68
 33  \w    -79.00 -51.00   0.50    5.00    --  -64.00 -66.00-115.51   56
 34  \w    -73.00 -48.00   0.50    5.00    --  -68.00 -77.00  -6.22   50
 35  \w    -80.00 -54.00   0.50    5.00    --  -68.00 -66.00  39.67   52
 36  \w    -82.00 -50.00   0.50    5.00    --  -68.00 -75.00-173.66   64
 37  \w    -84.00 -57.00   0.50    5.00    --  -76.00 -75.00  45.85   54
 38  \w    -84.00 -58.00   0.50    5.00    --  -76.00 -73.00  85.46   52
 39  \w    -85.00 -59.00   0.50    5.00    --  -76.00 -73.00-127.31   52
 40  \w    -98.00 -64.00   0.50   25.00    --  -80.00 -68.00 141.46   68
 41  \w   -108.00 -64.00   0.50   25.00    --  -80.00 -73.00 -38.95   88
 42  \w   -150.00-123.00   0.50   25.00    --  -80.00 -73.00 -38.95   54
 43  \w    -87.00 -61.00   0.50   25.00    --  -80.00 -75.00 141.42   52
 44  \w    -92.00 -67.00   0.50   25.00    --  -85.75 -74.00 -14.52   50
 45  \w    -99.00 -72.00   0.50   25.00    --  -85.75 -65.00  -4.57   54
 46  \w   -129.00 -67.00   0.50   25.00    --  -85.75 -74.00-130.07  124
 47  \w   -105.00 -70.00   0.50   25.00    --  -85.75 -71.00 -81.23   70
 48  \w    -94.00 -68.00   0.50   25.00    --  -85.75 -72.00  30.13   52
 49  \w    -97.00 -72.00   0.50   25.00    --  -85.75 -63.00  30.14   50
 50  \w    -91.00 -66.00   0.50   25.00    --  -85.75 -77.00-180.00   50
 51  \w   -106.00 -70.00   0.50   25.00    --  -85.75 -67.00  91.17   72
 52  \w   -125.00 -66.00   0.50   25.00    --  -85.75 -76.00 130.15  118
 53  \w    -91.00 -66.00   0.50   25.00    --  -85.75 -77.00 -60.00   50
 54  \w    -99.00 -67.00   0.50   25.00    --  -85.75 -75.00-146.46   64
 55  \w   -156.00-130.00   0.50   25.00    --  -85.75 -75.00-146.46   52
 56  \w   -101.00 -70.00   0.50   25.00    --  -85.75 -71.00 165.46   62
 57  \w   -129.00-104.00   0.50   25.00    --  -85.75 -75.00-146.46   50
 58  \w    -92.00 -66.00   0.50   25.00    --  -85.75 -77.00 -90.00   52
 59  \w    -72.00 -47.00   0.50   25.00    --  -85.75  97.00 -93.00   50
 60  \w   -116.00 -67.00   0.50   25.00    --  -85.75 -74.00 -54.76   98
 61  \w    -96.00 -67.00   0.50   25.00    --  -85.75 -77.00  60.00   58
 62  \w    -92.00 -66.00   0.50   25.00    --  -85.75 -77.00  30.00   52
 63  \w    -98.00 -70.00   0.50   25.00    --  -85.75 -72.00  74.91   56
 64  \w    142.00 172.00   0.50   25.00    --  107.25  77.00  90.00   60
 65  \w     75.00 112.00   0.50   25.00    --  107.25-125.00-150.00   74
 66  \w     91.00 122.00   0.50   25.00    --  107.25  77.00  90.00   62
 67  \w     90.00 124.00   0.50   25.00    --  107.25  77.00  30.00   68
 68  \w    149.00 174.00   0.50   25.00    --  107.25  77.00 -90.00   50
 69  \w     39.00  64.00   0.50   25.00    --  107.25 -77.00-150.00   50
 70  \w     92.00 118.00   0.50   25.00    --  107.25  77.00 -90.00   52
 71  \w     41.00  67.00   0.50   25.00    --  107.25 -86.00-164.59   52
 72  \w    100.00 127.00   0.50   25.00    --  107.25  61.00-150.00   54
 73  \w     91.00 145.00   0.50   25.00    --  107.25  77.00  60.00  108
 74  \w     79.00 104.00   0.50   25.00    --  107.25 -94.00   0.00   50
 75  \w     42.00  69.00   0.50   25.00    --  107.25 -94.00   0.00   54
 76  \w    148.00 174.00   0.50   25.00    --  107.25  61.00 150.00   52
 77  \w    103.00 135.00   0.50   25.00    --  107.25  61.00 150.00   64
 78  \w     40.00  92.00   0.50   25.00    --  107.25 -94.00-120.00  104
 79  \w     98.00 124.00   0.50   25.00    --  107.25  61.00-180.00   52
 80  \w    106.00 151.00   0.50   25.00    --  107.25 125.00 -60.00   90
 81  \w     64.00 105.00   0.50   25.00    --  107.25 -94.00 -90.00   82
 82  \w    140.00 176.00   0.50   25.00    --  107.25  30.00-120.00   72
 83  \w    106.00 132.00   0.50   25.00    --  107.25  30.00-120.00   52
 84  \w     83.00 112.00   0.50   25.00    --  107.25-125.00  90.00   58
 85  \w    146.00 178.00   0.50   25.00    --  107.25  30.00 -90.00   64
 86  \w    104.00 167.00   0.50   25.00    --  107.25  15.00 150.00  126
 87  \w    146.00 176.00   0.50   25.00    --  107.25  45.00  30.00   60
 88  \w    101.00 130.00   0.50   25.00    --  107.25  45.00  30.00   58
 89  \w    105.00 140.00   0.50   25.00    --  107.25  30.00 -90.00   70
 90  \w     37.00  67.00   0.50   25.00    --  107.25 -61.00 150.00   60
 91  \w    122.00 156.00   0.50   25.00    --  107.25 125.00  30.00   68
 92  \w    139.00 172.00   0.50   25.00    --  107.25  45.00-180.00   66
 93  \w    123.00 173.00   0.50   25.00    --  107.25  45.00 -60.00  100
 94  \w     74.00 105.00   0.50   25.00    --  107.25 -77.00  60.00   62
 95  \w    104.00 134.00   0.50   25.00    --  107.25  45.00-180.00   60
 96  \w     39.00  66.00   0.50   25.00    --  107.25 -77.00  60.00   54
 97  \w     86.00 127.00   0.50   25.00    --  107.25 -80.00-113.90   82
 98  \w     37.00  68.00   0.50   25.00    --  107.25 -61.00   0.00   62
 99  \w     60.00  86.00   0.50   25.00    --  107.25 -94.00 150.00   52
100  \w     40.00  67.00   0.50   25.00    --  107.25-125.00  90.00   54
101  \w    138.00 176.00   0.50   25.00    --  107.25  77.00-120.00   76
102  \w     39.00  68.00   0.50   25.00    --  107.25 -80.00-113.90   58
103  \w     88.00 117.00   0.50   25.00    --  107.25  77.00-120.00   58
104  \w    104.00 130.00   0.50   25.00    --  107.25  30.00  60.00   52
105  \w    136.00 178.00   0.50   25.00    --  107.25  61.00   0.00   84
106  \w    124.00 150.00   0.50   25.00    --  107.25 125.00  60.00   52
107  \w     91.00 158.00   0.50   25.00    --  107.25  77.00 -60.00  134
108  \w     94.00 120.00   0.50   25.00    --  107.25  61.00-120.00   52
109  \w     40.00  69.00   0.50   25.00    --  107.25 -61.00 -60.00   58
110  \w     95.00 121.00   0.50   25.00    --  107.25  61.00 120.00   52
111  \w    131.00 178.00   0.50   25.00    --  107.25  61.00  60.00   94
112  \w    101.00 144.00   0.50   25.00    --  107.25  45.00   0.00   86
113  \w     98.00 126.00   0.50   25.00    --  107.25  61.00  60.00   56
114  \w    149.00 175.00   0.50   25.00    --  107.25 125.00 120.00   52
115  \w    103.00 128.00   0.50   25.00    --  107.25  30.00 -60.00   50
116  \w     96.00 122.00   0.50   25.00    --  107.25  61.00   0.00   52
117  \w    110.00 137.00   0.50   25.00    --  107.25 125.00 120.00   54
118  \w     74.00  99.00   0.50   25.00    --  107.25   0.00 -60.00   50
119  \w     89.00 141.00   0.50   25.00    --  107.25  77.00-180.00  104
120  \w     93.00 131.00   0.50   25.00    --  107.25 -86.00-164.59   76
121  \w     36.00  76.00   0.50   25.00    --  107.25 -94.00 -60.00   80
122  \w     44.00  70.00   0.50   25.00    --  107.25 -77.00  30.00   52
123  \w     50.00  88.00   0.50   25.00    --  107.25 -77.00  90.00   76
124  \w     43.00  69.00   0.50   25.00    --  107.25-125.00-150.00   52
125  \w     75.00 100.00   0.50   25.00    --  107.25 -94.00-180.00   50
126  \w     42.00  68.00   0.50   25.00    --  107.25-125.00  30.00   52
127  \w     87.00 112.00   0.50   25.00    --  107.25-125.00  30.00   50
128  \w    127.00 153.00   0.50   25.00    --  107.25 125.00-120.00   52
129  \w     37.00  92.00   0.50   25.00    --  107.25 -94.00  60.00  110
130  \w     37.00  63.00   0.50   25.00    --  107.25 -61.00-180.00   52
131  \w    153.00 178.00   0.50   25.00    --  107.25  61.00 -30.00   50
132  \w     88.00 151.00   0.50   25.00    --  107.25  77.00 120.00  126
133  \w     95.00 129.00   0.50   25.00    --  107.25  61.00 -30.00   68
134  \w     88.00 113.00   0.50   25.00    --  107.25  77.00-150.00   50
135  \w    142.00 167.00   0.50   25.00    --  107.25  77.00  30.00   50
136  \w     36.00  62.00   0.50   25.00    --  107.25 -61.00  60.00   52
137  \w    -72.00 -47.00   0.50   25.00    --  -85.75  97.00 -93.00   50
138  \w     81.00 106.00   0.50   25.00    --  107.25 -94.00-150.00   50
;
_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      -0.1241067000
_diffrn_orient_matrix_UB_12      0.0082765000
_diffrn_orient_matrix_UB_13      -0.1137131000
_diffrn_orient_matrix_UB_21      0.0140873000
_diffrn_orient_matrix_UB_22      0.1480508000
_diffrn_orient_matrix_UB_23      -0.0711978000
_diffrn_orient_matrix_UB_31      0.2190276000
_diffrn_orient_matrix_UB_32      -0.0507791000
_diffrn_orient_matrix_UB_33      -0.0474903000
_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  0.0394
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22199
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.102
_diffrn_reflns_theta_min         4.084
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    23.237
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.510
_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    2.265
_exptl_crystal_description       plate
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.013
_refine_diff_density_max         1.300
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2883
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.6955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2695
_reflns_number_total             2883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00060b1.cif
_cod_data_source_block           laisoce
_cod_depositor_comments
'Adding full bibliography for 7718110--7718112.cif.'
_cod_original_cell_volume        736.20(7)
_cod_database_code               7718112
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'La C6 N6 O12 H15'
_shelx_estimated_absorpt_t_max   0.752
_shelx_estimated_absorpt_t_min   0.442
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N1-H1
 0.8 with sigma of 0.02
 O8-H8A
 0.8 with sigma of 0.02
 H7-O8
 2.9 with sigma of 0.02
 O12-H12B
 0.8 with sigma of 0.02
 N4-H4
 0.8 with sigma of 0.02
 N6-H6
 0.8 with sigma of 0.02
 N2-H2
 0.8 with sigma of 0.02
 O7-H7
 0.75 with sigma of 0.02
3.a Rotating group:
 O8(H8A,H8B), O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B), O12(H12A,H12B)
;
_shelx_res_checksum              97795
_shelx_hkl_checksum              14527
_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 2.695
_oxdiff_exptl_absorpt_empirical_full_min 0.476