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_1576849
_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             2024-04-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-05-13 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                   8.870(6)
_cell_length_b                   24.954(17)
_cell_length_c                   18.197(13)
_cell_measurement_reflns_used    1892
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.988
_cell_measurement_theta_min      1.979
_cell_volume                     4028(5)
_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_temperature      295.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1471
_diffrn_reflns_av_unetI/netI     0.1241
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27857
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.988
_diffrn_reflns_theta_max         24.988
_diffrn_reflns_theta_min         1.979
_exptl_absorpt_coefficient_mu    4.406
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             1892
_refine_diff_density_max         1.606
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3566
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0759P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1800
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2050
_reflns_number_total             3566
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09866a2.cif
_cod_data_source_block           mo_zhousx_0m_a
_cod_depositor_comments
'Adding full bibliography for 1576849--1576852.cif.'
_cod_database_code               1576849
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.02(2)
 -0.02(2)
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
 P04-H04
 0.9 with sigma of 0.02
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
6.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00F(H00F), C00H(H00H), C009(H009), C00E(H00E),
 C00L(H00L), C00J(H00J), C00M(H00M), C00I(H00I), C00G(H00K), C00O(H00O),
 C00N(H00N)
6.b Fitted hexagon refined as free rotating group:
 C00H(C009,C007,C00E,C00L,C00J), C00M(C00I,C00C,C00G,C00O,C00N)
6.c Idealised Me refined as rotating group:
 C00K(H00A,H00C,H00G)
;
_shelx_res_checksum              63889
_olex2_submission_special_instructions 'No special instructions were received'