A highly congested N,N?-dioxide fluorosensor for enantioselective recognition of chiral hydrogen bond donorsElectronic supplementary information (ESI) available: experimental procedures and analytical data for 1 including Stern?Volmer and Benesi?Hildebrand plots. See http://www.rsc.org/suppdata/cc/b4/b407718k/
Mei, Xuefeng; Wolf, Christian; Chemical Communications  (2004) 2078–2079; doi:10.1039/b407718k

data_7111380
_publ_section_title
;
 A highly congested N,N?-dioxide fluorosensor for enantioselective
 recognition of chiral hydrogen bond donorsElectronic supplementary
 information (ESI) available: experimental procedures and analytical data
 for 1 including Stern?Volmer and Benesi?Hildebrand plots. See
 http://www.rsc.org/suppdata/cc/b4/b407718k/
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              2078
_journal_page_last               2079
_journal_paper_doi               10.1039/b407718k
_journal_year                    2004
_chemical_formula_moiety         'C28 H23 N2 O1.5'
_chemical_formula_sum            'C28 H23 N2 O1.5'
_chemical_formula_weight         411.48
_chemical_name_common
;1,8-Bis(3,3'-bis(3,5-dimethylphenyl)-9,9'-diacridyl)
naphthalene-N,N-dioxide
;
_chemical_name_systematic
;
1,8-Bis(3,3'-bis(3,5-dimethylphenyl)-9,9'-diacridyl)
naphthalene-N,N-dioxide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.204(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.551(2)
_cell_length_b                   13.3883(12)
_cell_length_c                   13.7187(12)
_cell_measurement_reflns_used    6145
_cell_measurement_temperature    186(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.16
_cell_volume                     4307.5(6)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'XSEED, L. Barbour (1999); http:\x-seed.net'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      186(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SMART platform CCD, Siemens/Bruker'
_diffrn_measurement_method       'omega scans'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18167
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.9289
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0776P)^2^+3.1342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                3491
_reflns_number_total             4690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b407718ksup1.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monoclininc' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4307.5(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C28 H23 N2 O1.50'
_cod_database_code               7111380