Synthesis, structural and spectroscopic study of the donor?acceptor complexes between fluorene and D2h cyano molecular building blocksElectronic supplementary information (ESI) available: The 6 model structures 1a, 1b, 2a, 2b, 3a and 3b after periodic full geometry optimisation have been submitted in MOLDRAW format. See http://www.rsc.org/suppdata/ce/b3/b308380b/
Arrais, Aldo; Boccaleri, Enrico; Croce, Gianluca; Milanesio, Marco; Orlando, Roberto; Diana, Eliano; CrystEngComm 5 (2003) 388–; doi:10.1039/b308380b

data_7216300
_publ_section_title
;
 Synthesis, structural and spectroscopic study of the donor?acceptor
 complexes between fluorene and D2h cyano molecular building
 blocksElectronic supplementary information (ESI) available: The 6 model
 structures 1a, 1b, 2a, 2b, 3a and 3b after periodic full geometry
 optimisation have been submitted in MOLDRAW format. See
 http://www.rsc.org/suppdata/ce/b3/b308380b/
;
_journal_issue                   68
_journal_name_full               CrystEngComm
_journal_page_first              388
_journal_paper_doi               10.1039/b308380b
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C23 H12 N4'
_chemical_formula_weight         344.37
_chemical_name_common            'Fluorene-tetracyanobenzene complex'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.13(2)
_cell_angle_beta                 93.94(2)
_cell_angle_gamma                91.53(2)
_cell_formula_units_Z            1
_cell_length_a                   7.416(9)
_cell_length_b                   8.074(9)
_cell_length_c                   8.118(9)
_cell_measurement_temperature    293
_cell_volume                     465.3(9)
_computing_cell_refinement       'Bruker AXS, SMART32, Version 5.618, 2000'
_computing_data_collection       'Bruker AXS, SMART32, Version 5.618, 2000'
_computing_data_reduction
'Bruker AXS, SAINTplus NT, Version 6.02a, 1999'
_computing_molecular_graphics
'XP in SHELXTL NT ver. 5.1  (Bruker AXS, 1998)'
_computing_publication_material
'XP in SHELXTL NT ver. 5.1  (Bruker AXS, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type
'Brucker P4 diffractometer with SMART CCD camera'
_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  0.2196
_diffrn_reflns_av_sigmaI/netI    0.1489
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3286
_diffrn_reflns_theta_full        21.96
_diffrn_reflns_theta_max         21.96
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type
'SADABS in Bruker AXS, SAINTplus NT, Version 6.02a, 1999'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             178
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1008
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1860
_refine_ls_R_factor_gt           0.1381
_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^)+(0.2800P)^2^+0.0200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3500
_refine_ls_wR_factor_ref         0.3893
_reflns_number_gt                593
_reflns_number_total             1008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308380b.txt
_cod_data_source_block           ald3-fin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216300