Ligand Perturbations on Fluorescence of Dinuclear Platinum Complexes of 5,12-Diethynyltetracene: A Spectroscopic and Computational Study
Nguyen, Minh-Hai; Wong, Chun-Yuen; Yip, John H. K.; Organometallics 32 (2013) 1620–; doi:10.1021/om300904b

data_4080165
_publ_section_title
;
 Ligand Perturbations on Fluorescence of Dinuclear Platinum Complexes of
 5,12-Diethynyltetracene: A Spectroscopic and Computational Study
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1620
_journal_paper_doi               10.1021/om300904b
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C86 H104 Cl4 F6 O6 P6 Pt2 S2'
_chemical_formula_weight         2129.61
_chemical_name_common            7
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_gamma                80.7640(10)
_cell_formula_units_Z            1
_cell_length_a                   9.4901(4)
_cell_length_b                   11.5318(5)
_cell_length_c                   20.5678(9)
_cell_measurement_reflns_used    8310
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_cell_volume                     2194.19(16)
_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.00
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_exptl_absorpt_correction_T_min  0.2427
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       BLOCK
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+5.9005P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            om300904b_si_001.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4080165