Blue fluorescent zinc(II) complexes based on tunable imidazo[1,5-a]pyridines
Volpi, Giorgio; Priola, Emanuele; Garino, Claudio; Daolio, Andrea; Rabezzana, Roberto; Benzi, Paola; Giordana, Alessia; Diana, Eliano; Gobetto, Roberto; Inorganica Chimica Acta 509 (2020) 119662–; doi:10.1016/j.ica.2020.119662

data_1564435
_publ_section_title
;
 Blue fluorescent zinc(II) complexes based on tunable
 imidazo[1,5-a]pyridines
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119662
_journal_paper_doi               10.1016/j.ica.2020.119662
_journal_volume                  509
_journal_year                    2020
_chemical_formula_moiety         '2(C19 H12 Cl2 F3 N3 Zn), C H2 Cl2'
_chemical_formula_sum            'C39 H26 Cl6 F6 N6 Zn2'
_chemical_formula_weight         1036.14
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.635(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6572(5)
_cell_length_b                   18.2684(9)
_cell_length_c                   20.1661(10)
_cell_measurement_reflns_used    3540
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4226
_cell_measurement_theta_min      3.2553
_cell_volume                     4245.9(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2890
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0871
_diffrn_reflns_av_sigmaI/netI    0.1096
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23443
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.26
_diffrn_standards_number         27806
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2072.0
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         7745
_refine_ls_number_restraints     272
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0106P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                4040
_reflns_number_total             7745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-509-119662.CIF
_cod_data_source_block           2
_cod_original_cell_volume        4245.9(3)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1564435
_shelx_hkl_checksum              6632