A strategy of chiral cation coordination to achieve a large luminescence dissymmetry factor in 1D hybrid manganese halides
Wang, Fei; Li, Xingjun; Chen, Tianqi; Wang, Liqing; Li, Chenliang; Zhang, Wei; Yuan, Wen; Lu, Shan; Li, Lina; Chen, Xueyuan; Chemical Science 16 (2025) 11012–11020; doi:10.1039/D5SC01615K

data_1574639
_publ_section_title
;
 A strategy of chiral cation coordination to achieve a large luminescence
 dissymmetry factor in 1D hybrid manganese halides
;
_journal_issue                   24
_journal_name_full               'Chemical Science'
_journal_page_first              11012
_journal_page_last               11020
_journal_paper_doi               10.1039/D5SC01615K
_journal_volume                  16
_journal_year                    2025
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C6 H14 Br3 Mn N O'
_chemical_formula_sum            'C6 H14 Br3 Mn N O'
_chemical_formula_weight         410.85
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-01-14 deposited with the CCDC.	2025-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7707(3)
_cell_length_b                   8.0410(3)
_cell_length_c                   19.5459(7)
_cell_measurement_reflns_used    4459
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      30.0540
_cell_measurement_theta_min      2.0840
_cell_volume                     1221.31(8)
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_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 0.836
_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     -5.00  41.00   0.50    1.20    --   -5.58  14.00  14.00   92
  2  \w    -18.00  34.00   0.50    1.20    --    6.52 -99.00-150.00  104
  3  \w     -8.00  45.00   0.50    1.20    --    6.52  38.00-150.00  106
  4  \w     50.00  76.00   0.50    1.20    --    6.52  38.00-150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0053169000
_diffrn_orient_matrix_UB_12      0.0744452000
_diffrn_orient_matrix_UB_13      0.0193555000
_diffrn_orient_matrix_UB_21      -0.0156859000
_diffrn_orient_matrix_UB_22      0.0471519000
_diffrn_orient_matrix_UB_23      -0.0300141000
_diffrn_orient_matrix_UB_31      -0.0897831000
_diffrn_orient_matrix_UB_32      -0.0039033000
_diffrn_orient_matrix_UB_33      0.0063981000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7462
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.729
_diffrn_reflns_theta_min         2.084
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.857
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pinkish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.234
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details
;
 Flack x determined using 998 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(9)
_refine_ls_extinction_coef       0.00109(17)
_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   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2989
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0215
_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^)+(0.0201P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0410
_reflns_Friedel_coverage         0.630
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.716
_reflns_number_gt                2687
_reflns_number_total             2989
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01615k2.cif
_cod_data_source_block           r-dacamnbr3_auto
_cod_depositor_comments
'Adding full bibliography for 1574639--1574640.cif.'
_cod_database_code               1574639
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Mn Br'
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Restrained distances
 O1-H1
 0.87 with sigma of 0.01
 Mn1-H1
 2.768743 with sigma of 0.02
 C1-H1
 1.920344 with sigma of 0.02
2.a Ternary CH refined with riding coordinates:
 C2(H6), C1(H5)
2.b Secondary CH2 refined with riding coordinates:
 C5(H12,H11), C4(H9,H10), C6(H14,H13), C3(H8,H7)
2.c Idealised Me refined as rotating group:
 N1(H2,H3,H4)
;
_shelx_res_checksum              3224
_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 3.033
_oxdiff_exptl_absorpt_empirical_full_min 0.565