High phase transition temperature and photoluminescence properties in low-dimensional molecular perovskite ferroelastic crystals
Zhang, Jia-Mei; Xu, Zhe-Kun; Qin, Yan; Li, Peng-Fei; Wang, Zhong-Xia; CrystEngComm 27 (2025) 1534–1540; doi:10.1039/D5CE00012B

data_7249940
_publ_section_title
;
 High phase transition temperature and photoluminescence properties in
 low-dimensional molecular perovskite ferroelastic crystals
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1534
_journal_page_last               1540
_journal_paper_doi               10.1039/D5CE00012B
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'Cl6 Mn2, 2(C5 H10 N)'
_chemical_formula_sum            'C10 H20 Cl6 Mn2 N2'
_chemical_formula_weight         490.86
_chemical_name_systematic        1
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-01-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-01-31 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.538(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3709(3)
_cell_length_b                   16.9377(9)
_cell_length_c                   18.3300(10)
_cell_measurement_reflns_used    6091
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      72.6520
_cell_measurement_theta_min      4.8500
_cell_volume                     1960.87(18)
_computing_cell_refinement       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.952
_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   -117.00 -74.00   0.50    0.05    --  -74.13-125.00-180.00   86
  2  \w   -111.00 -74.00   0.50    0.05    --  -74.13-125.00 -90.00   74
  3  \w   -107.00 -76.00   0.50    0.05    --  -75.30 -30.00  30.00   62
  4  \w   -121.00 -90.00   0.50    0.05    --  -74.13 -30.00 150.00   62
  5  \w   -125.00 -88.00   0.50    0.05    --  -75.30 -30.00 120.00   74
  6  \w    -66.00 -22.00   0.50    0.05    --  -60.41 107.00  74.00   88
  7  \w    -87.00 -62.00   0.50    0.05    --  -74.13 107.00  74.00   50
  8  \w    -90.00 -42.00   0.50    0.05    --  -75.30 107.00  74.00   96
  9  \w   -112.00 -37.00   0.50    0.05    --  -79.20 135.00 -14.73  150
 10  \w     22.00  74.00   0.50    0.05    --   60.23   0.00 -30.00  104
 11  \w     77.00 108.00   0.50    0.05    --   74.99  30.00 -30.00   62
 12  \w     81.00 108.00   0.50    0.05    --   74.99  30.00   0.00   54
 13  \w     46.00  99.00   0.50    0.05    --   60.23  15.00 -30.00  106
 14  \w     62.00 100.00   0.50    0.05    --   60.23  30.00  30.00   76
 15  \w     83.00 108.00   0.50    0.05    --   60.23  30.00  90.00   50
 16  \w     94.00 119.00   0.50    0.05    --   74.99  30.00  90.00   50
 17  \w     82.00 124.00   0.50    0.05    --   74.99  30.00  30.00   84
 18  \w     11.00  36.00   0.50    0.05    --   60.23 -30.00-120.00   50
 19  \w     34.00  93.00   0.50    0.05    --   74.99-107.00 -23.00  118
 20  \w     32.00  78.00   0.50    0.05    --   74.99-125.00 -60.00   92
 21  \w     46.00  72.00   0.50    0.05    --   60.23-107.00 -23.00   52
 22  \w     36.00  70.00   0.50    0.05    --   75.12 -94.00  30.00   68
 23  \w     43.00  85.00   0.50    0.05    --   75.12 -94.00  90.00   84
 24  \w     49.00  76.00   0.50    0.05    --   75.12 -94.00   0.00   54
 25  \w     31.00  67.00   0.50    0.05    --   60.23 -94.00 -60.00   72
 26  \w     21.00  50.00   0.50    0.05    --   60.23 -94.00-150.00   58
 27  \w     11.00  37.00   0.50    0.05    --   60.23 -30.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0876005000
_diffrn_orient_matrix_UB_12      0.0800695000
_diffrn_orient_matrix_UB_13      0.0298483000
_diffrn_orient_matrix_UB_21      -0.2203610000
_diffrn_orient_matrix_UB_22      0.0374221000
_diffrn_orient_matrix_UB_23      -0.0203269000
_diffrn_orient_matrix_UB_31      -0.0571092000
_diffrn_orient_matrix_UB_32      -0.0212538000
_diffrn_orient_matrix_UB_33      0.0767586000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15173
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.813
_diffrn_reflns_theta_min         3.567
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    17.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pinkish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0573
_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^)+(0.0845P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1744
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2410
_reflns_number_total             3767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00012b2.cif
_cod_data_source_block           gjq-231113-2-300k_auto
_cod_depositor_comments
'Adding full bibliography for 7249938--7249941.cif.'
_cod_database_code               7249940
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H N Mn Cl'
_shelx_estimated_absorpt_t_max   0.841
_shelx_estimated_absorpt_t_min   0.267
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C8(H8A,H8B)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C)
2.d :
 C5(H5), C10(H10)
;
_shelx_res_checksum              95979
_shelx_hkl_checksum              41999
_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 4.422
_oxdiff_exptl_absorpt_empirical_full_min 0.472