Effects of electron withdrawing groups in imidazole-phenanthroline ligands and their influence on photophysical properties of EuIII complexes for white light emitting diodes
Boddula, Rajamouli; Devi, Rachna; Mohanty, Abhijeet; Krishnan, Venkata; Vaidyanathan, Sivakumar; New J. Chem. 41 (2017) 9826–9839; doi:10.1039/C7NJ02291C

data_7056473
_publ_section_title
;
 Effects of electron withdrawing groups in imidazole-phenanthroline
 ligands and their influence on photophysical properties of EuIII
 complexes for white light emitting diodes
;
_journal_issue                   18
_journal_name_full               'New J. Chem.'
_journal_page_first              9826
_journal_page_last               9839
_journal_paper_doi               10.1039/C7NJ02291C
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C25 H16 N4'
_chemical_formula_sum            'C25 H16 N4'
_chemical_formula_weight         372.42
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-10-18
_audit_creation_method
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_audit_update_record
;
2017-02-28 deposited with the CCDC.
2017-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                100.266(8)
_cell_angle_beta                 110.428(8)
_cell_angle_gamma                102.530(8)
_cell_formula_units_Z            2
_cell_length_a                   8.8714(8)
_cell_length_b                   10.1323(10)
_cell_length_c                   11.8936(11)
_cell_measurement_reflns_used    2193
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7830
_cell_measurement_theta_min      2.1270
_cell_volume                     939.56(18)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -51.00  64.00   1.00    7.50    --   26.84 -77.00 -30.00  115
  2  \w     29.00 110.00   1.00    7.50    --   26.84  77.00-180.00   81
  3  \w     35.00 118.00   1.00    7.50    --   26.84 178.00   0.00   83
  4  \w    -49.00  60.00   1.00    7.50    --   26.84 -77.00  90.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0698668000
_diffrn_orient_matrix_UB_12      0.0022681000
_diffrn_orient_matrix_UB_13      -0.0164558000
_diffrn_orient_matrix_UB_21      -0.0262853000
_diffrn_orient_matrix_UB_22      -0.0745858000
_diffrn_orient_matrix_UB_23      -0.0204879000
_diffrn_orient_matrix_UB_31      -0.0494128000
_diffrn_orient_matrix_UB_32      0.0019432000
_diffrn_orient_matrix_UB_33      -0.0608073000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5698
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         1.90
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'CrysAlisPro 1.171.38.43i (Rigaku Oxford Diffraction, 2015) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.161
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0616P)^2^+0.3348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1776
_reflns_number_gt                2760
_reflns_number_total             4043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj02291c2.cif
_cod_data_source_block           rm_am_pcf3
_cod_original_cell_volume        939.55(15)
_cod_database_code               7056473
_chemical_oxdiff_formula         'C50 H32 N8'
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C18(H18), C3(H3), C9(H9), C8(H8), C14(H14), C25(H25), C15(H15),
 C16(H16), C23(H23), C22(H22), C21(H21), C17(H17), C4(H4), C24(H24), C5(H5)
;
_olex2_date_sample_data_collection 2016-10-08
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.200
_oxdiff_exptl_absorpt_empirical_full_min 0.808