Excimer-Monomer Photoluminescence Mechanochromism and Vapochromism of Pentiptycene-Containing Cyclometalated Platinum(II) Complexes.
Lin, Che-Jen; Liu, Yi-Hung; Peng, Shie-Ming; Shinmyozu, Teruo; Yang, Jye-Shane; Inorganic chemistry 56 (2017) 4978–4989; doi:10.1021/acs.inorgchem.7b00009

data_4345840
_publ_section_title
;
 Excimer-Monomer Photoluminescence Mechanochromism and Vapochromism of
 Pentiptycene-Containing Cyclometalated Platinum(II) Complexes.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4978
_journal_page_last               4989
_journal_paper_doi               10.1021/acs.inorgchem.7b00009
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C16 H10 Br Cl N2 Pt'
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_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 97.521(5)
_cell_angle_gamma                98.582(5)
_cell_formula_units_Z            4
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_cell_length_c                   13.9500(8)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      77.3090
_cell_measurement_theta_min      3.1720
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_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.2496
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_number_restraints     0
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_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3943
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7b00009_si_002.cif
_cod_data_source_block           ic18054
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/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 
;
_cod_original_cell_volume        1443.38(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4345840