Synthesis of Highly Functionalized BOPHY Chromophores Displaying Large Stokes Shifts.
Huaulmé, Quentin; Mirloup, Antoine; Retailleau, Pascal; Ziessel, Raymond; Organic letters 17 (2015) 2246–2249; doi:10.1021/acs.orglett.5b00858

data_1555000
_publ_section_title
;
 Synthesis of Highly Functionalized BOPHY Chromophores Displaying Large
 Stokes Shifts.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              2246
_journal_page_last               2249
_journal_paper_doi               10.1021/acs.orglett.5b00858
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C38 H44 B2 F4 N4 O6'
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CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
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_computing_data_collection
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CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
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_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
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_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'Rapid II ccurved Image plate'
_diffrn_detector_area_resol_mean 10.0000
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_diffrn_measured_fraction_theta_max 0.942
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Crystal Goniometer ch-partial 
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_diffrn_measurement_device_type
;
Rigaku RAXIS conversion
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_diffrn_measurement_specimen_support Fiber
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_diffrn_reflns_av_unetI/netI     0.0562
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_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18916
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_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        66.589
_diffrn_reflns_theta_max         66.589
_diffrn_reflns_theta_min         6.769
_diffrn_source                   'Rotating Anode'
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_exptl_absorpt_correction_T_max  0.84
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            'dark red'
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0565
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0876P)^2^+0.4455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4003
_reflns_number_total             6241
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol5b00858_si_001.cif
_cod_data_source_block           qh242a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1870.86(17)
_cod_database_code               1555000
_ccdc_depnum_archive             1045171
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.919
_shelx_res_checksum              12899
_shelx_hkl_checksum              5455