Rotational symmetry dication assembling ferroelectric, thermochromic and circularly polarized luminescent multifunctional manganese(ii) bromide hybrid.
Yuan, Jiayi; Xu, Yu; Zhai, Lu; Hei, Shan-Shan; Huang, Jianyi; Ning, Weihua; Cai, Hong-Ling; Ren, Xiao-Ming; Chemical science 17 (2026) 5965–5971; doi:10.1039/d5sc08499g

data_1576949
_publ_section_title
;
 Rotational symmetry dication assembling ferroelectric, thermochromic and
 circularly polarized luminescent multifunctional manganese(ii) bromide
 hybrid.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              5965
_journal_page_last               5971
_journal_paper_doi               10.1039/d5sc08499g
_journal_volume                  17
_journal_year                    2026
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C9 H20 N2, Br4 Mn'
_chemical_formula_sum            'C9 H20 Br4 Mn N2'
_chemical_formula_weight         530.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-12-11 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.883(2)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   14.2814(11)
_cell_length_b                   13.6741(9)
_cell_length_c                   14.3160(16)
_cell_measurement_reflns_used    6926
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      2.84
_cell_volume                     2424.0(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.00(10)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON-II area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17852
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         2.216
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_target            Mo
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.687
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1206 before and 0.0747 after correction.
The Ratio of minimum to maximum transmission is 0.3774.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1518
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.719
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.267
_refine_ls_abs_structure_details
;
 Flack x determined using 2084 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         8157
_refine_ls_number_restraints     518
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0930
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+120.8964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2270
_refine_ls_wR_factor_ref         0.2419
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.838
_reflns_Friedel_fraction_max     0.836
_reflns_number_gt                6565
_reflns_number_total             8157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08499g2.cif
_cod_data_source_block           a1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               1576949
_shelx_shelxl_version_number     2025/1
_shelx_estimated_absorpt_t_max   0.482
_shelx_estimated_absorpt_t_min   0.360
_exptl_crystal_mounting_method
;
 Crystals were removed from the crystallisation vial and immediately coated
 with PDMS (polydimethylsiloxane/Dimethicone, CAS: 9006-65-9 on a glass slide.
 A suitable single crystal was selected and mounted on a glass fiber using
 vacuum silicone grease as adhesive. The glass fiber with single crystal was
 mounted on copper pin with solid paraffin. Operator: DJ_Tokyo.
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_olex2_refinement_description
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1. Twinned data refinement
 Scales: 0.693(4)
 0.307(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C3_1-C2_1 = C2_1-C1_1
 C3_2-C2_2 = C2_2-C1_2
 C3_3-C2_3 = C2_3-C1_3
 1.5 with sigma of 0.01
 C5_1-C4_1 = C7_1-C6_1 = C9_1-C8_1
 C5_2-C4_2 = C7_2-C6_2 = C9_2-C8_2
 C5_3-C4_3 = C7_3-C6_3 = C9_3-C8_3
 1.5 with sigma of 0.01
 N1_1-C8_1
 1.47 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N1_1 \\sim N2_1 \\sim C1_1 \\sim C2_1 \\sim C3_1 \\sim C4_1 \\sim C5_1 \\sim
C6_1 \\sim C7_1 \\sim C8_1 \\sim C9_1 \\sim N1_2 \\sim N2_2 \\sim C1_2 \\sim
C2_2 \\sim C3_2 \\sim C4_2 \\sim C5_2 \\sim C6_2 \\sim C7_2 \\sim C8_2 \\sim
C9_2 \\sim N1_3 \\sim N2_3 \\sim C1_3 \\sim C2_3 \\sim C3_3 \\sim C4_3 \\sim
C5_3 \\sim C6_3 \\sim C7_3 \\sim C8_3 \\sim C9_3: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(N1_1) \\sim Ueq, Uanis(N2_1) \\sim Ueq, Uanis(C1_1) \\sim Ueq,
Uanis(C2_1) \\sim Ueq, Uanis(C3_1) \\sim Ueq, Uanis(C4_1) \\sim Ueq,
Uanis(C5_1) \\sim Ueq, Uanis(C6_1) \\sim Ueq, Uanis(C7_1) \\sim Ueq,
Uanis(C8_1) \\sim Ueq, Uanis(C9_1) \\sim Ueq, Uanis(N1_2) \\sim Ueq,
Uanis(N2_2) \\sim Ueq, Uanis(C1_2) \\sim Ueq, Uanis(C2_2) \\sim Ueq,
Uanis(C3_2) \\sim Ueq, Uanis(C4_2) \\sim Ueq, Uanis(C5_2) \\sim Ueq,
Uanis(C6_2) \\sim Ueq, Uanis(C7_2) \\sim Ueq, Uanis(C8_2) \\sim Ueq,
Uanis(C9_2) \\sim Ueq, Uanis(N1_3) \\sim Ueq, Uanis(N2_3) \\sim Ueq,
Uanis(C1_3) \\sim Ueq, Uanis(C2_3) \\sim Ueq, Uanis(C3_3) \\sim Ueq,
Uanis(C4_3) \\sim Ueq, Uanis(C5_3) \\sim Ueq, Uanis(C6_3) \\sim Ueq,
Uanis(C7_3) \\sim Ueq, Uanis(C8_3) \\sim Ueq, Uanis(C9_3) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Same fragment restrains
{N1_2, N2_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2, C9_2}
{N1_3, N2_3, C1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3, C8_3, C9_3}
as
{N1_1, N2_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1, C9_1} sigma for
1-2: 0.01 1-3: 0.02
6.a Riding coordinates:
 C1(H1A,H1B,H1C), C1(H1A,H1B,H1C)
6.b Ternary CH refined with riding coordinates:
 N2(H2), N2(H2), N2(H2)
6.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B),
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_shelx_res_checksum              30299
_olex2_submission_special_instructions 'No special instructions were received'