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_7249938
_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         'Cd2 Cl6, 2(C5 H10 N)'
_chemical_formula_sum            'C10 H20 Cd2 Cl6 N2'
_chemical_formula_weight         605.78
_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             2025-01-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-01-04 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.266(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6640(9)
_cell_length_b                   17.112(2)
_cell_length_c                   18.366(3)
_cell_measurement_reflns_used    3026
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.4600
_cell_measurement_theta_min      2.2770
_cell_volume                     2077.5(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_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_temperature      300(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.940
_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     13.00  39.00   0.50    4.00    --   20.00  54.00 -90.00   52
  2  \w     46.00  77.00   0.50    4.00    --   20.00  54.00 -90.00   62
  3  \w    -73.00  97.00   0.50    4.00    --   20.00  54.00 120.00  340
  4  \w    -70.00 -36.00   0.50    4.00    --   20.00  54.00-180.00   68
  5  \w    -74.00  73.00   0.50    4.00    --   20.00  54.00  60.00  294
  6  \w     81.00 106.00   0.50    4.00    --   20.00  54.00  60.00   50
  7  \w    -51.00 -26.00   0.50    4.00    --   20.00  54.00  90.00   50
  8  \w     38.00  63.00   0.50    4.00    --   20.00  54.00  90.00   50
  9  \w    -63.00 -37.00   0.50    4.00    --   20.00  54.00-150.00   52
 10  \w      5.00  30.00   0.50    4.00    --   20.00  54.00-150.00   50
 11  \w    -50.00 -25.00   0.50    4.00    --   20.00  54.00   0.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0170488000
_diffrn_orient_matrix_UB_12      0.0261188000
_diffrn_orient_matrix_UB_13      -0.0284909000
_diffrn_orient_matrix_UB_21      -0.0052161000
_diffrn_orient_matrix_UB_22      0.0321039000
_diffrn_orient_matrix_UB_23      0.0241521000
_diffrn_orient_matrix_UB_31      0.1059415000
_diffrn_orient_matrix_UB_32      -0.0026176000
_diffrn_orient_matrix_UB_33      0.0107423000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18786
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.079
_diffrn_reflns_theta_min         1.633
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.60a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.00280(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         5737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0322P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3584
_reflns_number_total             5737
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00012b2.cif
_cod_data_source_block           gjq231024-1-1_r
_cod_depositor_comments
'Adding full bibliography for 7249938--7249941.cif.'
_cod_original_cell_volume        2077.6(5)
_cod_database_code               7249938
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H N Cd Cl'
_shelx_estimated_absorpt_t_max   0.766
_shelx_estimated_absorpt_t_min   0.766
_reflns_odcompleteness_completeness 99.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 N1(H1), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C8(H8A,H8B)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C)
2.d :
 C5(H5), C10(H10)
;
_shelx_res_checksum              55820
_shelx_hkl_checksum              67892
_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 1.880
_oxdiff_exptl_absorpt_empirical_full_min 0.676