N-Phenylfluorubine: one functional dye ‒ chromophor, fluorophor, electron-acceptor and more
Gampe, D. M.; Schramm, S.; Kaufmann, M.; Görls, H.; Beckert, R.; New J. Chem. 40 (2016) 10100–; doi:10.1039/C6NJ02544G

data_7055833
_publ_section_title
;
 N-Phenylfluorubine: one functional dye -- chromophor, fluorophor,
 electron-acceptor and more
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              10100
_journal_paper_doi               10.1039/C6NJ02544G
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C22 H16 N6, 2(Cl)'
_chemical_formula_sum            'C22 H16 Cl2 N6'
_chemical_formula_weight         435.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-02 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.528(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6748(3)
_cell_length_b                   10.2522(3)
_cell_length_c                   16.7835(5)
_cell_measurement_reflns_used    13792
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      1.79
_cell_volume                     1953.12(10)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13792
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+1.9775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                3737
_reflns_number_total             4428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj02544g2.cif
_cod_data_source_block           FO5970
_cod_depositor_comments          'Adding full bibliography for 7055833.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7055833