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_4000967
_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            'C38 H42 N4 O S'
_chemical_formula_weight         602.82
_chemical_melting_point          178
_chemical_name_common            '(hexyl)2NPhThPhDCDHF (21)'
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_angle_beta                 103.695(4)
_cell_angle_gamma                90.00
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_cell_length_a                   11.852(2)
_cell_length_b                   16.975(4)
_cell_length_c                   16.995(3)
_cell_measurement_reflns_used    2966
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      21.34
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_cell_volume                     3322.0(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_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      160(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.9611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.7603P] 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           nliu048
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        3322.0(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4000967