Organic-Inorganic hybrid materials with high phase transition temperatures regulated by halogen substitution
Zhu, Jie-Yu; Zhang, Cheng-Fang; Zhu, Runtian; Cao, Qing-Ling; Zhong, Wen-He; Zhao, Jia-Jia; Chen, Lizhuang; Dalton Transactions  (2026) –; doi:10.1039/D6DT00077K

data_7720821
_publ_section_title
;
 Organic-inorganic hybrid materials with high phase transition
 temperatures regulated by halogen substitution.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6897
_journal_page_last               6903
_journal_paper_doi               10.1039/d6dt00077k
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         '0.22(Br4 Cd), 0.44(C6 H14 N O)'
_chemical_formula_sum            'C2.67 H6.22 Br0.89 Cd0.22 N0.44 O0.44'
_chemical_formula_weight         147.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-03-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-06-03 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.053(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            18
_cell_length_a                   13.1657(11)
_cell_length_b                   9.8111(9)
_cell_length_c                   16.6682(12)
_cell_measurement_reflns_used    1767
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.649
_cell_measurement_theta_min      2.454
_cell_volume                     2144.7(3)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4832
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.45
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.475
_exptl_absorpt_correction_T_max  0.4558
_exptl_absorpt_correction_T_min  0.4054
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+0.6044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                1709
_reflns_number_total             2441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d6dt00077k2.cif
_cod_data_source_block           o1
_cod_depositor_comments
'Adding full bibliography for 7720821--7720823.cif.'
_cod_database_code               7720821
_olex2_refinement_description
;
1. 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
2.a Ternary CH refined with riding coordinates:
 N8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C11(H11A,H11B), C12(H12A,H12B), C18(H18A,H18B), C23(H23A,H23B)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'