Dynamic Proton-Induced Emission Switching in Donor-Functionalized Dehydrobenzopyrid[15]annulenes
Eric L. Spitler; Sean P. McClintock; Michael M. Haley; Journal of Organic Chemistry 72 (2007) 6692–6699; doi:10.1021/jo070827c

data_4024129
_publ_section_title
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 Dynamic Proton-Induced Emission Switching in Donor-Functionalized
 Dehydrobenzopyrid[15]annulenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6692
_journal_page_last               6699
_journal_paper_doi               10.1021/jo070827c
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C44 H52 N3'
_chemical_formula_weight         622.89
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 96.540(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.086(5)
_cell_length_b                   38.818(12)
_cell_length_c                   11.632(4)
_cell_measurement_reflns_used    4535
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.33
_cell_measurement_theta_min      2.27
_cell_volume                     7665(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL 6.14'
_computing_publication_material  'Bruker SHELXTL 6.14'
_computing_structure_refinement  'Bruker SHELXTL 6.14'
_computing_structure_solution    'Bruker SHELXTL 6.14'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0846
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_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.9755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
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_exptl_crystal_size_min          0.08
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_refine_ls_number_reflns         13493
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_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.0981
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1301P)^2^+4.0949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2457
_refine_ls_wR_factor_ref         0.2805
_reflns_number_gt                7642
_reflns_number_total             13493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo070827c-File001.cif
_cod_data_source_block           mh20
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4024129