Luminescent polypyridyl heteroleptic Cr<sup>III</sup> complexes with high quantum yields and long excited state lifetimes.
Jiménez, Juan-Ramón; Poncet, Maxime; Doistau, Benjamin; Besnard, Céline; Piguet, Claude; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13528–13532; doi:10.1039/d0dt02872j

data_7705369
_publ_section_title
;
 Luminescent polypyridyl heteroleptic Cr<sup>III</sup> complexes with high
 quantum yields and long excited state lifetimes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13528
_journal_page_last               13532
_journal_paper_doi               10.1039/d0dt02872j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C23 H15 Cl3 Cr N3'
_chemical_formula_sum            'C23 H15 Cl3 Cr N3'
_chemical_formula_weight         491.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-07-09 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.770(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5368(2)
_cell_length_b                   12.0583(2)
_cell_length_c                   13.3923(2)
_cell_measurement_reflns_used    24028
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.1900
_cell_measurement_theta_min      3.3410
_cell_volume                     1966.36(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.999
_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     29.00  54.50   0.30    0.30    --   24.00  80.00   3.66   85
  2  \w     41.00  66.50   0.30    0.30    --   36.00  80.00  46.82   85
  3  \w     45.00  70.50   0.30    0.30    --   40.00  80.00 162.07   85
  4  \w     45.00  70.50   0.30    0.30    --   40.00  80.00  17.39   85
  5  \w     45.00  70.20   0.30    0.30    --   40.00  80.00  72.74   84
  6  \w     41.00  66.50   0.30    0.30    --   36.00  80.00-104.11   85
  7  \w     21.00  46.50   0.30    0.30    --   16.00  80.00-157.19   85
  8  \w     33.00  58.50   0.30    0.30    --   28.00  80.00-173.70   85
  9  \w     49.00  74.50   0.30    0.30    --   44.00  79.00-175.47   85
 10  \w     53.00  78.20   0.30    0.30    --   48.00  80.00-145.09   84
 11  \w     45.00  70.50   0.30    0.30    --   40.00  79.00-134.94   85
 12  \w     49.00  74.50   0.30    0.30    --   44.00  79.00-101.36   85
 13  \w     49.00  74.20   0.30    0.30    --   44.00  79.00 -43.14   84
 14  \w     41.00  66.50   0.30    0.30    --   36.00  79.00  -4.99   85
 15  \w     24.00  49.50   0.30    0.30    --   16.00  74.00 -22.29   85
 16  \w     27.00  51.90   0.30    0.30    --   20.00  76.00  83.98   83
 17  \w     34.00  59.50   0.30    0.30    --   28.00  78.00 115.27   85
 18  \w     46.00  71.50   0.30    0.30    --   40.00  78.00 135.59   85
 19  \w     42.00  67.50   0.30    0.30    --   36.00  78.00 124.64   85
 20  \w     61.00  86.50   0.30    0.30    --   48.00  61.00 112.99   85
 21  \w     61.00  86.50   0.30    0.30    --   48.00  61.00  38.70   85
 22  \w     53.00  78.20   0.30    0.30    --   40.00  61.00 -35.46   84
 23  \w     40.00  65.20   0.30    0.30    --   28.00  62.00 -33.92   84
 24  \w    -11.00  14.20   0.30    0.30    --   -4.00  98.00-130.20   84
 25  \w      9.00  34.50   0.30    0.30    --   12.00  92.00-106.36   85
 26  \w    -33.00  -6.90   0.30    0.30    --  -12.00 117.00  71.14   87
 27  \w     -2.00  23.20   0.30    0.30    --    4.00  96.00  82.22   84
 28  \w     15.00  40.50   0.30    0.30    --   16.00  89.00 120.26   85
 29  \w    -43.00 -16.00   0.30    0.30    --  -28.00 125.00 117.17   90
 30  \w    -58.00 -23.20   0.30    0.30    --  -60.50 125.00 151.70  116
 31  \w    -49.00 -19.90   0.30    0.30    --  -52.43 125.00  90.00   97
 32  \w    -61.00 -16.00   0.30    0.30    --  -52.43 125.00 -30.00  150
 33  \w    -74.00 -14.00   0.30    0.30    --  -52.43 125.00 -90.00  200
 34  \w    -41.00 -14.90   0.30    0.30    --  -52.43 125.00-120.00   87
 35  \w     77.00 102.20   0.30    0.30    --   72.00  79.00 -77.12   84
 36  \w     75.00 100.50   0.30    0.30    --   68.00  76.00-155.85   85
 37  \w     75.00 100.50   0.30    0.30    --   68.00  76.00 -38.16   85
 38  \w     64.00  89.50   0.30    0.30    --   52.00  63.00-149.56   85
 39  \w     72.00  97.50   0.30    0.30    --   60.00  64.00   7.43   85
 40  \w     68.00  93.50   0.30    0.30    --   56.00  63.00  -9.00   85
 41  \w     81.00 106.20   0.30    0.30    --   75.25  79.00  60.10   84
 42  \w     81.00 106.50   0.30    0.30    --   75.25  79.00 169.51   85
 43  \w     72.00  97.50   0.30    0.30    --   64.00  74.00 157.10   85
 44  \w     88.00 113.20   0.30    0.30    --   75.25  61.00 119.61   84
 45  \w     64.00  89.50   0.30    0.30    --   52.00  63.00 140.94   85
 46  \w     68.00  93.20   0.30    0.30    --   56.00  62.00  90.77   84
 47  \w     89.00 114.20   0.30    0.30    --   75.25  55.00  32.97   84
 48  \w     89.00 114.20   0.30    0.30    --   75.25  46.00  60.82   84
 49  \w     89.00 114.20   0.30    0.30    --   75.25  55.00 -29.27   84
 50  \w     72.00  97.50   0.30    0.30    --   60.00  62.00 -84.75   85
 51  \w     73.00  98.50   0.30    0.30    --   60.00  61.00-108.83   85
 52  \w     92.00 117.20   0.30    0.30    --   75.25  40.00-119.53   84
 53  \w     89.00 114.20   0.30    0.30    --   75.25  53.00 -71.14   84
 54  \w     92.00 117.20   0.30    0.30    --   75.25  39.00 -70.23   84
 55  \w     84.00 115.80   0.30    0.30    --   75.25  29.00  10.65  106
 56  \w     66.00 109.20   0.30    0.30    --   75.25  20.00 -77.75  144
 57  \w     91.00 116.50   0.30    0.30    --   75.25  38.00  25.82   85
 58  \w     91.00 118.00   0.30    0.30    --   75.25  41.00  87.31   90
 59  \w     91.00 116.50   0.30    0.30    --   75.25  41.00 157.49   85
 60  \w     87.00 112.20   0.30    0.30    --   75.25  27.00 128.26   84
 61  \w     65.00 109.10   0.30    0.30    --   75.25  15.00   2.23  147
 62  \w     88.00 113.20   0.30    0.30    --   75.25   7.00 115.92   84
 63  \w     47.00  84.20   0.30    0.30    --   75.25   7.00 115.92  124
 64  \w     56.00 102.20   0.30    0.30    --   75.25   2.00  64.24  154
 65  \w     89.00 114.80   0.30    0.30    --   75.25  15.00-124.43   86
 66  \w     90.00 115.80   0.30    0.30    --   75.25  17.00-152.59   86
 67  \w     53.00  83.00   0.30    0.30    --   75.25  17.00-152.59  100
 68  \w     44.00 102.20   0.30    0.30    --   75.25   1.00-169.72  194
 69  \w     72.00 112.20   0.30    0.30    --   75.25   5.00-140.27  134
 70  \w     46.00  93.10   0.30    0.30    --   69.88   0.00 -60.00  157
 71  \w     45.00  88.20   0.30    0.30    --   75.25   0.00 -40.39  144
 72  \w     62.00  96.80   0.30    0.30    --   75.25   1.00  -9.92  116
 73  \w     36.00 103.20   0.30    0.30    --   69.88   0.00   0.00  224
 74  \w     41.00  97.10   0.30    0.30    --   69.88   0.00 150.00  187
 75  \w     44.00  69.20   0.30    0.30    --   75.25 -78.00 -87.73   84
 76  \w     46.00  77.80   0.30    0.30    --   69.88-125.00-150.00  106
 77  \w     35.00  60.80   0.30    0.30    --   68.73-125.00-180.00   86
 78  \w     34.00  59.80   0.30    0.30    --   69.88-125.00 -90.00   86
 79  \w     39.00  64.80   0.30    0.30    --   69.88-125.00 -30.00   86
 80  \w     48.00 112.20   0.30    0.30    --   75.25-146.00  74.57  214
 81  \w     39.00  92.10   0.30    0.30    --   69.88-125.00  90.00  177
 82  \w     39.00  64.80   0.30    0.30    --   68.73-125.00 150.00   86
 83  \w     67.00 110.20   0.30    0.30    --   75.25-146.00   1.73  144
 84  \w     36.00  79.20   0.30    0.30    --   75.25-125.00  38.97  144
 85  \w     68.00  93.80   0.30    0.30    --   69.88-125.00 -30.00   86
 86  \w     66.00  97.50   0.30    0.30    --   75.25-121.00 -81.07  105
 87  \w     34.00  61.00   0.30    0.30    --   75.25-121.00 -81.07   90
 88  \w     40.00  65.80   0.30    0.30    --   75.25-120.00-164.33   86
 89  \w     69.00  97.80   0.30    0.30    --   75.25-120.00-164.33   96
 90  \w     66.00  93.00   0.30    0.30    --   68.73-125.00-180.00   90
 91  \w     37.00  93.10   0.30    0.30    --   69.88-125.00-120.00  187
 92  \w     70.00  95.50   0.30    0.30    --   75.25-115.00  -9.12   85
 93  \w     35.00  62.90   0.30    0.30    --   75.25-115.00  -9.12   93
 94  \w     37.00  61.90   0.30    0.30    --   75.25-115.00  91.86   83
 95  \w     66.00  94.80   0.30    0.30    --   75.25-115.00  91.86   96
 96  \w     36.00  95.10   0.30    0.30    --   75.25-118.00 114.41  197
 97  \w     37.00  64.00   0.30    0.30    --   75.25-114.00 143.75   90
 98  \w     70.00  95.20   0.30    0.30    --   75.25-114.00 143.75   84
 99  \w     40.00  88.00   0.30    0.30    --   75.25-107.00 168.49  160
100  \w     37.00  84.10   0.30    0.30    --   75.25-111.00  11.17  157
101  \w     36.00  70.80   0.30    0.30    --   75.25-112.00 -62.52  116
102  \w     45.00  81.00   0.30    0.30    --   75.25-104.00-116.61  120
103  \w    -55.00 -29.80   0.30    0.30    --  -24.00 -79.00 -80.60   84
104  \w    -64.00 -38.50   0.30    0.30    --  -32.00 -77.00-159.70   85
105  \w    -56.00 -30.80   0.30    0.30    --  -24.00 -77.00-133.81   84
106  \w    -91.00 -65.20   0.30    0.30    --  -60.50 -80.00 -65.45   86
107  \w    -92.00 -65.00   0.30    0.30    --  -60.50 -80.00 -39.27   90
108  \w    -91.00 -66.70   0.30    0.30    --  -60.50 -79.00 -25.52   81
109  \w    -91.00 -66.70   0.30    0.30    --  -60.50 -78.00   5.86   81
110  \w    -92.00 -66.50   0.30    0.30    --  -60.50 -80.00  38.88   85
111  \w    -93.00 -67.50   0.30    0.30    --  -60.50 -76.00  53.56   85
112  \w   -100.00 -74.50   0.30    0.30    --  -60.50 -58.00  89.19   85
113  \w    -92.00 -66.80   0.30    0.30    --  -60.50 -80.00  89.03   84
114  \w    -99.00 -73.50   0.30    0.30    --  -60.50 -60.00 140.37   85
115  \w    -99.00 -73.80   0.30    0.30    --  -60.50 -59.00 158.60   84
116  \w   -100.00 -74.50   0.30    0.30    --  -60.50 -58.00 120.55   85
117  \w    -92.00 -50.90   0.30    0.30    --  -60.50 -22.00 -29.13  137
118  \w   -104.00 -75.20   0.30    0.30    --  -60.50 -36.00 -47.70   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0669340000
_diffrn_orient_matrix_UB_12      0.1081357000
_diffrn_orient_matrix_UB_13      0.0086095000
_diffrn_orient_matrix_UB_21      0.0909643000
_diffrn_orient_matrix_UB_22      -0.0527849000
_diffrn_orient_matrix_UB_23      0.0845214000
_diffrn_orient_matrix_UB_31      0.0569622000
_diffrn_orient_matrix_UB_32      -0.0427754000
_diffrn_orient_matrix_UB_33      -0.0826074000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29407
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.389
_diffrn_reflns_theta_min         5.162
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.669
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.272
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020)
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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+1.6720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1976
_reflns_number_total             2005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02872j2.cif
_cod_data_source_block           jr267
_cod_depositor_comments
'Adding full bibliography for 7705367--7705370.cif.'
_cod_database_code               7705369
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C23 H14 Cr1 Cl3 N3'
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12)
;
_shelx_res_checksum              92198
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 6.270
_oxdiff_exptl_absorpt_empirical_full_min 0.751