Hybrid organic-inorganic chlorozincate and a molecular zinc complex involving the in situ formed imidazo[1,5-a]pyridinium cation: serendipitous oxidative cyclization, structures and photophysical properties.
Buvaylo, Elena A.; Kokozay, Vladimir N.; Linnik, Rostyslav P.; Vassilyeva, Olga Yu; Skelton, Brian W.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13735–13744; doi:10.1039/c5dt01491c

data_7035498
_publ_section_title
;
 Hybrid organic-inorganic chlorozincate and a molecular zinc complex
 involving the in situ formed imidazo[1,5-a]pyridinium cation:
 serendipitous oxidative cyclization, structures and photophysical
 properties.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13735
_journal_page_last               13744
_journal_paper_doi               10.1039/c5dt01491c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C26 H24 N6, Cl4 Zn'
_chemical_formula_sum            'C26 H24 Cl4 N6 Zn'
_chemical_formula_weight         627.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-11-06T08:56:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-06-11 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.9759(2)
_cell_length_b                   16.3834(6)
_cell_length_c                   32.0639(8)
_cell_measurement_reflns_used    7073
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0948
_cell_measurement_theta_min      3.4531
_cell_volume                     5240.5(3)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0172734
_diffrn_orient_matrix_UB_12      -0.0419244
_diffrn_orient_matrix_UB_13      -0.0012302
_diffrn_orient_matrix_UB_21      0.006924
_diffrn_orient_matrix_UB_22      0.001466
_diffrn_orient_matrix_UB_23      -0.0220184
_diffrn_orient_matrix_UB_31      0.0686171
_diffrn_orient_matrix_UB_32      -0.0106515
_diffrn_orient_matrix_UB_33      0.0018904
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            31098
_diffrn_reflns_theta_full        29
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
      CrysAlisPro, Oxford Diffraction Ltd.,
Analytical numeric absorption correction using a multifaceted crystal
               model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         7278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+0.9683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                5465
_reflns_number_total             7278
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5dt01491c2.cif
_cod_data_source_block           lv4826a
_cod_depositor_comments
'Adding full bibliography for 7035498--7035500.cif.'
_cod_original_sg_symbol_Hall     '-p 2ac 2ab'
_cod_database_code               7035498