C–C coupling over Schiff base condensation: a rational design strategy for a strongly fluorescent molecular material
Sk, Bahadur; Patra, Abhijit; CrystEngComm 18 (2016) 4290–; doi:10.1039/C5CE02489G

data_7224742
_publ_section_title
;
 C--C coupling over Schiff base condensation: a rational design strategy
 for a strongly fluorescent molecular material
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4290
_journal_paper_doi               10.1039/C5CE02489G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C51 H52 N2'
_chemical_formula_sum            'C51 H52 N2'
_chemical_formula_weight         692.95
_chemical_name_common            PITE1
_chemical_name_systematic        PITE1
_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
_audit_update_record
;
2015-12-13 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.8230(10)
_cell_angle_beta                 91.3970(10)
_cell_angle_gamma                101.4320(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1338(2)
_cell_length_b                   13.6605(2)
_cell_length_c                   16.0445(3)
_cell_measurement_reflns_used    11623
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      1.3
_cell_volume                     1961.23(6)
_computing_cell_refinement       'Bruker Smart APEX II'
_computing_data_collection       'Bruker Smart APEX II'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX 2 CCD area detector'
_diffrn_measurement_method       'Phi and 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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43635
_diffrn_reflns_theta_full        30.28
_diffrn_reflns_theta_max         30.28
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.7054
_exptl_absorpt_correction_type   'Multi Scans'
_exptl_absorpt_process_details
'SADABS-2014/4 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             744
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethyl acetate and Ethanol mixture'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         11623
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0577P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                6311
_reflns_number_total             11623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02489g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224741--7224742.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224742