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_7224741
_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 H51 N O'
_chemical_formula_sum            'C51 H51 N O'
_chemical_formula_weight         693.92
_chemical_name_common            PITE2
_chemical_name_systematic        PITE2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-12-13 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.561(6)
_cell_angle_beta                 96.469(7)
_cell_angle_gamma                99.986(6)
_cell_formula_units_Z            2
_cell_length_a                   10.4929(13)
_cell_length_b                   11.1254(12)
_cell_length_c                   16.981(2)
_cell_measurement_reflns_used    5116
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.0
_cell_volume                     1939.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX 2 CCD area detector'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1200
_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38957
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.984
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   'multi Scans'
_exptl_absorpt_process_details
'SADABS-2014/4 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            Yellowish-green
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             744
_exptl_crystal_preparation       Luminescent
_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
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.6543
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4036
_reflns_number_total             6599
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02489g2.cif
_cod_data_source_block           AB-3_a
_cod_depositor_comments
'Adding full bibliography for 7224741--7224742.cif.'
_cod_original_cell_volume        1938.9(4)
_cod_database_code               7224741
_shelxl_version_number           2014/6
_shelx_res_checksum              67802