Bright, Red Single-Molecule Emitters: Synthesis and Properties of Environmentally Sensitive Dicyanomethylenedihydrofuran (DCDHF) Fluorophores with Bisaromatic Conjugation.
Lu, Zhikuan; Liu, Na; Lord, Samuel J.; Bunge, Scott D.; Moerner, W. E.; Twieg, Robert J.; Chemistry of materials : a publication of the American Chemical Society 21 (2009) 797–; doi:10.1021/cm801783f

data_4000966
_publ_section_title
;
 Bright, Red Single-Molecule Emitters: Synthesis and Properties of
 Environmentally Sensitive Dicyanomethylenedihydrofuran (DCDHF)
 Fluorophores with Bisaromatic Conjugation.
;
_journal_issue                   5
_journal_name_full
'Chemistry of materials : a publication of the American Chemical Society'
_journal_page_first              797
_journal_paper_doi               10.1021/cm801783f
_journal_volume                  21
_journal_year                    2009
_chemical_formula_sum            'C32 H38 N4 O S'
_chemical_formula_weight         526.72
_chemical_melting_point          131
_chemical_name_common            '(hexyl)2NThPhDCDHF (6)'
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_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
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 83.968(2)
_cell_angle_gamma                74.803(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5644(12)
_cell_length_b                   11.8532(17)
_cell_length_c                   15.018(2)
_cell_measurement_reflns_used    6654
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.78
_cell_measurement_theta_min      2.47
_cell_volume                     1436.8(3)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11605
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_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.9380
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       rod
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_refine_ls_shift/su_max          0.029
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.6515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            cm801783f_si_001.cif
_cod_data_source_block           zlu004_0m
_cod_depositor_comments
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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 1715 2011-07-08 13:25:40Z adriana 

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_cell_volume        1436.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4000966