A New Highly Fluorescent and Symmetric Pyrrole-BF2 Chromophore: BOPHY.
Tamgho, Ingrid-Suzy; Hasheminasab, Abed; Engle, James T.; Nemykin, Victor N.; Ziegler, Christopher J.; Journal of the American Chemical Society 136 (2014) 5623–; doi:10.1021/ja502477a

data_4121656
_publ_section_title
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 A New Highly Fluorescent and Symmetric Pyrrole-BF2 Chromophore: BOPHY.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5623
_journal_paper_doi               10.1021/ja502477a
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C14 H16 B2 F4 N4'
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_cell_length_a                   9.1674(3)
_cell_length_b                   11.8374(4)
_cell_length_c                   7.2745(3)
_cell_measurement_reflns_used    4729
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.41
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_cell_volume                     746.00(5)
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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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_R_equivalents  0.0000
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_diffrn_reflns_theta_full        66.19
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_diffrn_reflns_theta_min         5.11
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.752757
_exptl_absorpt_correction_T_min  0.643937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'twinabs 2008/2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+0.2591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                1154
_reflns_number_total             1247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja502477a_si_004.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4121654--4121656.cif.

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      P2(1)/c
_cod_database_code               4121656