Chiral manganese halide isomers: decoding spatial stacking effect on second-Harmonic generation circular dichroism
Li, Jing; Wei, Jianwu; Luo, Qiulian; Pang, Wei; Liu, Hongming; Chen, Peican; Zhou, Liya; Zhang, Jin Zhong; Luo, Binbin; pang, qi; Chemical Science  (2026) –; doi:10.1039/D5SC09866A

data_1576851
_publ_section_title
;
 Chiral manganese halide isomers: decoding the spatial stacking effect on
 second-harmonic generation circular dichroism.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              9061
_journal_page_last               9071
_journal_paper_doi               10.1039/d5sc09866a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'Br4 Mn, C38 H34 O2 P2'
_chemical_formula_sum            'C38 H34 Br4 Mn O2 P2'
_chemical_formula_weight         959.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-06-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-06-24 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8222(4)
_cell_length_b                   24.8809(10)
_cell_length_c                   18.1166(7)
_cell_measurement_reflns_used    4802
_cell_measurement_temperature    301.44(12)
_cell_measurement_theta_max      27.4130
_cell_measurement_theta_min      2.2430
_cell_volume                     3976.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.44(12)
_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 0.984
_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    -37.00   0.00   0.50    3.00    --   -7.35  88.00 -53.00   74
  2  \w    -66.00   8.00   0.50    3.00    --    7.19 -57.00 -60.00  148
  3  \w    -17.00  28.00   0.50    3.00    --   -7.35 -99.00  30.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0220122000
_diffrn_orient_matrix_UB_12      -0.0096245000
_diffrn_orient_matrix_UB_13      0.0352653000
_diffrn_orient_matrix_UB_21      -0.0285808000
_diffrn_orient_matrix_UB_22      -0.0237883000
_diffrn_orient_matrix_UB_23      -0.0164874000
_diffrn_orient_matrix_UB_31      0.0718183000
_diffrn_orient_matrix_UB_32      -0.0124156000
_diffrn_orient_matrix_UB_33      0.0043126000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8243
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.248
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.462
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       block
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.007(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3794
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0749P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1108
_reflns_Friedel_coverage         0.688
_reflns_Friedel_fraction_full    0.922
_reflns_Friedel_fraction_max     0.866
_reflns_number_gt                3106
_reflns_number_total             3794
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09866a2.cif
_cod_data_source_block           a_auto
_cod_depositor_comments
'Adding full bibliography for 1576849--1576852.cif.'
_cod_database_code               1576851
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N S'
_shelx_estimated_absorpt_t_max   0.469
_shelx_estimated_absorpt_t_min   0.427
_diffrn_oxdiff_digest_frames
;
012f36d375b0c1abfcd2e7f6d1b1f1b3dd00312b9a5
;
_diffrn_oxdiff_digest_hkl
;
0164bb1762b77f69eee24892612c05c18a52e1
;
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.993(16)
 0.007(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 P1-H1
 1.4 with sigma of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
4.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_shelx_res_checksum              73752
_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 1.596
_oxdiff_exptl_absorpt_empirical_full_min 0.677