Photo-physical Properties of Salts of a Di-topic Imidazole-Tethered Anthracene Derivative in Solid and Solution
Baruah, Jubaraj Bikash; Singh, Munendra Pal; Tarai, Arup; CrystEngComm  (2019) –; doi:10.1039/C9CE00791A

data_7233032
_publ_section_title
;
 Photo-physical Properties of Salts of a Di-topic Imidazole-Tethered
 Anthracene Derivative in Solid and Solution
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE00791A
_journal_year                    2019
_chemical_formula_moiety         'C21 H22 N3, C6 H5 N O3, C6 H4 N O3'
_chemical_formula_sum            'C33 H31 N5 O6'
_chemical_formula_weight         593.63
_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-2014/7
_audit_update_record
;
2018-09-13 deposited with the CCDC.    2019-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                94.364(5)
_cell_angle_beta                 108.528(4)
_cell_angle_gamma                97.669(5)
_cell_formula_units_Z            2
_cell_length_a                   10.674(3)
_cell_length_b                   11.727(3)
_cell_length_c                   12.647(3)
_cell_measurement_reflns_used    5558
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.26
_cell_measurement_theta_min      2.30
_cell_volume                     1475.7(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0280
_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       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44815
_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         25.250
_diffrn_reflns_theta_min         1.712
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       Block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0200P)^2^+0.9451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3533
_reflns_number_total             5348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00791a2.cif
_cod_data_source_block           H2L4NP4HNP
_cod_original_cell_volume        1475.7(6)
_cod_database_code               7233032
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              83285