Selective sensing of 2,4,6-trinitrophenol (TNP) in aqueous media with "aggregation-induced emission enhancement" (AIEE)-active iridium(iii) complexes.
Che, Weilong; Li, Guangfu; Liu, Xingman; Shao, Kuizhan; Zhu, Dongxia; Su, Zhongmin; Bryce, Martin R.; Chemical communications (Cambridge, England) 54 (2018) 1730–1733; doi:10.1039/c7cc08832a

data_7121203
_publ_section_title
;
 Selective sensing of 2,4,6-trinitrophenol (TNP) in aqueous media with
 &quot;aggregation-induced emission enhancement&quot; (AIEE)-active
 iridium(iii) complexes.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1730
_journal_page_last               1733
_journal_paper_doi               10.1039/c7cc08832a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C33 H21 F4 Ir N8 O9'
_chemical_formula_weight         941.78
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-09-07 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 104.93(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   17.161(3)
_cell_length_b                   9.905(2)
_cell_length_c                   23.645(5)
_cell_measurement_reflns_used    3033
_cell_measurement_temperature    283(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.27
_cell_volume                     3883.5(14)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      283(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            63748
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    3.517
_exptl_absorpt_correction_T_max  0.6578
_exptl_absorpt_correction_T_min  0.5254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Sheldrick,1996)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.847
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     496
_refine_ls_number_reflns         9610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+8.3680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                7421
_reflns_number_total             9610
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7cc08832a2.cif
_cod_data_source_block           mo_chewl170324_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121199--7121203.cif.
;
_cod_original_cell_volume        3883.6(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7121203