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_7705368
_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         'C47 H32 Cr N6 O, 3(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C52 H35 Cr F9 N7 O10 S3'
_chemical_formula_weight         1237.05
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-11
_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                100.865(3)
_cell_angle_beta                 90.278(3)
_cell_angle_gamma                108.118(3)
_cell_formula_units_Z            2
_cell_length_a                   13.1076(5)
_cell_length_b                   13.8460(5)
_cell_length_c                   14.7792(5)
_cell_measurement_reflns_used    12328
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      70.5770
_cell_measurement_theta_min      3.0230
_cell_volume                     2497.76(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_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      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_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   -110.00 -17.00   1.00    2.00    --  -41.83 -38.00   0.00   93
  2  \w    -66.00  26.00   1.00    2.00    --  -41.83  38.00-180.00   92
  3  \w    -87.00 -14.00   1.00    2.00    --  -41.83 125.00 -90.00   73
  4  \w     40.00  74.00   1.00    2.00    --   41.83 -99.00-120.00   34
  5  \w    -19.00  29.00   1.00    2.00    --   41.83 -77.00-120.00   48
  6  \w     49.00 112.00   1.00    2.00    --  100.00-125.00-180.00   63
  7  \w    128.00 175.00   1.00    2.00    --  100.00  77.00 -30.00   47
  8  \w     19.00 107.00   1.00    2.00    --  100.00 -94.00  30.00   88
  9  \w     29.00  84.00   1.00    2.00    --  100.00 -61.00  60.00   55
 10  \w    112.00 171.00   1.00    2.00    --  100.00 125.00  90.00   59
 11  \w    107.00 152.00   1.00    2.00    --  100.00  77.00-180.00   45
 12  \w     86.00 112.00   1.00    2.00    --  100.00-125.00   0.00   26
 13  \w     56.00 112.00   1.00    2.00    --  100.00-125.00 -90.00   56
 14  \w     20.00  84.00   1.00    2.00    --  100.00 -94.00-180.00   64
 15  \w     97.00 160.00   1.00    2.00    --  100.00 125.00-180.00   63
 16  \w     28.00 121.00   1.00    2.00    --  100.00 -30.00-180.00   93
 17  \w     93.00 133.00   1.00    2.00    --  100.00 -77.00-180.00   40
 18  \w     52.00 177.00   1.00    2.00    --  100.00  15.00 150.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0921613000
_diffrn_orient_matrix_UB_12      0.0181963000
_diffrn_orient_matrix_UB_13      0.0727015000
_diffrn_orient_matrix_UB_21      0.0605982000
_diffrn_orient_matrix_UB_22      0.1033111000
_diffrn_orient_matrix_UB_23      -0.0282606000
_diffrn_orient_matrix_UB_31      -0.0565480000
_diffrn_orient_matrix_UB_32      0.0571951000
_diffrn_orient_matrix_UB_33      0.0723471000
_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  0.0199
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18796
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.573
_diffrn_reflns_theta_min         3.052
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.975
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       block
_exptl_crystal_F_000             1258
_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.164
_refine_diff_density_max         1.852
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.00104(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         9338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0574P)^2^+4.5965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8986
_reflns_number_total             9338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02872j2.cif
_cod_data_source_block           jr281
_cod_depositor_comments
'Adding full bibliography for 7705367--7705370.cif.'
_cod_original_cell_volume        2497.76(16)
_cod_database_code               7705368
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C52 H35 Cr1 F9 N7 O10 S3'
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C29(H29), C30(H30), C31(H31), C34(H34), C38(H38), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C53(H53A,H53B,H53C)
;
_shelx_res_checksum              42133
_olex2_date_sample_data_collection 2020-03-13
_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 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.834