Electronic structural dependence of the photophysical properties of fluorescent heteroditopic ligands - implications in designing molecular fluorescent indicators.
Younes, Ali H.; Zhang, Lu; Clark, Ronald J.; Davidson, Michael W.; Zhu, Lei; Organic & biomolecular chemistry 8 (2010) 5431–5441; doi:10.1039/c0ob00482k

data_7153504
_publ_section_title
;
 Electronic structural dependence of the photophysical properties of
 fluorescent heteroditopic ligands - implications in designing molecular
 fluorescent indicators.
;
_journal_issue                   23
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5431
_journal_page_last               5441
_journal_paper_doi               10.1039/c0ob00482k
_journal_volume                  8
_journal_year                    2010
_chemical_formula_moiety         'C36 H31 N5 S2'
_chemical_formula_sum            'C36 H31 N5 S2'
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_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.318(5)
_cell_angle_beta                 83.519(6)
_cell_angle_gamma                81.658(7)
_cell_formula_units_Z            2
_cell_length_a                   6.2947(10)
_cell_length_b                   9.8820(12)
_cell_length_c                   25.1671(19)
_cell_measurement_reflns_used    1123
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      17.99
_cell_measurement_theta_min      2.28
_cell_volume                     1537.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2148
_diffrn_reflns_theta_full        17.95
_diffrn_reflns_theta_max         17.95
_diffrn_reflns_theta_min         0.82
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9856
_exptl_absorpt_correction_T_min  0.9695
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.15
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_refine_ls_number_reflns         2148
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_refine_ls_R_factor_all          0.0391
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+1.3093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                2091
_reflns_number_total             2148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ob00482k.txt
_cod_data_source_block           zhu141
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7153504