Thermally responsive multistate fluorescence coupled with uniaxial negative thermal expansion in 1D lead halide hybrids.
Yang, Gang; Ye, Wei; Shen, Yueqi; Shao, Dong-Sheng; Liu, Jian-Lan; Tian, Zheng-Fang; Ning, Weihua; Ren, Xiao-Ming; Chemical science 16 (2025) 18766–18774; doi:10.1039/d5sc05322f

data_1575648
_publ_section_title
;
 Thermally responsive multistate fluorescence coupled with uniaxial
 negative thermal expansion in 1D lead halide hybrids.
;
_journal_issue                   40
_journal_name_full               'Chemical science'
_journal_page_first              18766
_journal_page_last               18774
_journal_paper_doi               10.1039/d5sc05322f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'Br3 Pb, C7 H15 Br N'
_chemical_formula_sum            'C7 H15 Br4 N Pb'
_chemical_formula_weight         640.03
_chemical_name_systematic        BR-HTP
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-07-24
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-29 deposited with the CCDC.	2025-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2813(6)
_cell_length_b                   9.5881(7)
_cell_length_c                   18.1544(18)
_cell_measurement_reflns_used    3776
_cell_measurement_temperature    321(2)
_cell_measurement_theta_max      28.1110
_cell_measurement_theta_min      2.6950
_cell_volume                     1441.5(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      321.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6917
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.244
_exptl_absorpt_coefficient_mu    22.757
_exptl_crystal_density_diffrn    2.949
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_refine_diff_density_max         1.550
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1356
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0599P)^2^+11.8779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1190
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1115
_reflns_number_total             1356
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05322f2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1575647--1575650.cif.'
_cod_database_code               1575648
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  {H4A,H4B} of C4, {H2A,H2B} of C2, {H5A,H5B} of C5, {H1A,H1B} of C1
 At 1.5 times of:
  {H3A,H3B} of C3
2. Restrained distances
 N1-C4 = N1-C3 = N1-C2
 1.4 with sigma of 0.02
 C2-C1 = C5-C4
 1.5 with sigma of 0.02
 Br3-C1
 1.9 with sigma of 0.02
3. Rigid bond restraints
 C2, C1, C3, C5, C4, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim N1: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
5. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H2A(0.5) H2B(0.5)
6.a Riding coordinates:
 C3(H3A,H3B)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B)
;
_shelx_res_checksum              95998
_olex2_submission_special_instructions 'No special instructions were received'