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_1564436
_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         ' C19 H12 Cl2 F3 N3 Zn, C2 H3 N '
_chemical_formula_sum            'C21 H15 Cl2 F3 N4 Zn'
_chemical_formula_weight         516.66
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                116.668(6)
_cell_angle_beta                 94.023(5)
_cell_angle_gamma                106.033(6)
_cell_formula_units_Z            2
_cell_length_a                   10.8520(7)
_cell_length_b                   10.9062(8)
_cell_length_c                   11.1940(6)
_cell_measurement_reflns_used    4046
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.9957
_cell_measurement_theta_min      4.3480
_cell_volume                     1108.43(15)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
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 0.9957
_diffrn_measured_fraction_theta_max 0.9957
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9996
_diffrn_reflns_theta_full        66.9957
_diffrn_reflns_theta_max         66.9957
_diffrn_reflns_theta_min         4.3480
_diffrn_standards_number         9996
_exptl_absorpt_coefficient_mu    4.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65683
_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    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             520.0
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3789
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1068P)^2^+0.6644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1949
_reflns_number_gt                2799
_reflns_number_total             3789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-509-119662.CIF
_cod_data_source_block           3
_cod_original_cell_volume        1108.42(12)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        ' C21 H15 Cl2 F3 N4 Zn '
_cod_database_code               1564436
_shelx_hkl_checksum              6632