From Highly Fluorescent Donors to Strongly Absorbing Acceptors: The Tunable Properties of Fluorubines.
Gampe, Dominique Mario; Schramm, Stefan; Ziemann, Steffen; Westerhausen, Matthias; Görls, Helmar; Naumov, Panče; Beckert, Rainer; The Journal of organic chemistry 82 (2017) 6153–6162; doi:10.1021/acs.joc.7b00676

data_4032762
_publ_section_title
;
 From Highly Fluorescent Donors to Strongly Absorbing Acceptors: The
 Tunable Properties of Fluorubines.
;
_journal_issue                   12
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6153
_journal_page_last               6162
_journal_paper_doi               10.1021/acs.joc.7b00676
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C36 H34 N6, 2(C3 H6 O)'
_chemical_formula_sum            'C42 H46 N6 O2'
_chemical_formula_weight         666.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9473(15)
_cell_length_b                   33.829(4)
_cell_length_c                   6.8715(9)
_cell_measurement_reflns_used    9140
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.55
_cell_volume                     3707.0(7)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1593
_diffrn_reflns_av_sigmaI/netI    0.1256
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9140
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.2107
_refine_ls_R_factor_gt           0.1051
_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^)+(0.0350P)^2^+10.0479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.2152
_reflns_number_gt                1646
_reflns_number_total             3176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7b00676_si_001.cif
_cod_data_source_block           FO5817_cmpd5
_cod_original_cell_volume        3707.1(7)
_cod_database_code               4032762