Highly efficient circularly polarized electroluminescence based on chiral manganese(ii) complexes.
Kong, De-Hao; Wu, Yue; Shi, Cui-Mi; Zeng, Hao; Xu, Liang-Jin; Chen, Zhong-Ning; Chemical science 15 (2024) 16698–16704; doi:10.1039/d4sc04748f

data_1572647
_publ_section_title
;
 Highly efficient circularly polarized electroluminescence based on chiral
 manganese(ii) complexes.
;
_journal_issue                   40
_journal_name_full               'Chemical science'
_journal_page_first              16698
_journal_page_last               16704
_journal_paper_doi               10.1039/d4sc04748f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C44 H32 Br2 Mn O2 P2'
_chemical_formula_weight         869.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-12-06 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3218(4)
_cell_length_b                   15.3674(5)
_cell_length_c                   20.1514(6)
_cell_measurement_reflns_used    7344
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4920
_cell_measurement_theta_min      2.0700
_cell_volume                     3815.7(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14326
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        58.900
_diffrn_reflns_theta_max         58.900
_diffrn_reflns_theta_min         3.617
_exptl_absorpt_coefficient_mu    6.347
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40693
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 1941 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.069(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0159P)^2^+0.3045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0572
_reflns_Friedel_coverage         0.654
_reflns_Friedel_fraction_full    0.842
_reflns_Friedel_fraction_max     0.842
_reflns_number_gt                5025
_reflns_number_total             5100
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04748f2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 1572647--1572648.cif.'
_cod_database_code               1572647
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              12988
_shelx_hkl_checksum              4977