Awakening of high-energy phosphorescence by enhanced weak interactions for ratiometric detection of trichloromethane vapor
Zhang, Bo-Lun; Song, Wen-Tao; Zhang, Jian-Jun; Chen, Jun; Miao, Lei; Shi, Wen-Jing; Wang, Rui-Hong; Cai, Mengmeng; Ni, Jun; Zhao, Zongbin; Chemical Communications 61 (2025) 8560–8563; doi:10.1039/D5CC01812A

data_7134510
_publ_section_title
;
 Awakening of high-energy phosphorescence by enhanced weak interactions
 for ratiometric detection of trichloromethane vapor
;
_journal_issue                   47
_journal_name_full               'Chemical Communications'
_journal_page_first              8560
_journal_page_last               8563
_journal_paper_doi               10.1039/D5CC01812A
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C35 H30 Bi Cl7 N2 O0.5 P'
_chemical_formula_weight         974.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2025-05-04 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                71.085(11)
_cell_angle_beta                 76.978(12)
_cell_angle_gamma                83.504(12)
_cell_formula_units_Z            2
_cell_length_a                   8.948(3)
_cell_length_b                   13.456(5)
_cell_length_c                   17.067(6)
_cell_measurement_reflns_used    9574
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.34
_cell_volume                     1892.2(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            72720
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.344
_exptl_absorpt_coefficient_mu    5.225
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.243
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0506P)^2^+3.2290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0908
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5864
_reflns_number_total             6648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01812a2.cif
_cod_data_source_block           q1_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' 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 

 Adding full bibliography for 7134509--7134510.cif.
;
_cod_original_formula_sum        'C35 H30 Bi Cl7 N2 O0.50 P'
_cod_database_code               7134510
_shelxl_version_number           2014-3
_shelx_res_checksum              48954
_shelx_hkl_checksum              87261