Structural and spectroscopic characterization of two new blue luminescent pyridylbenzimidazole zinc(II) complexes
DeStefano, Matthew R.; Geiger, David K.; Acta Crystallographica Section C 72 (2016) –; doi:10.1107/S2053229616007798

data_2020519
_publ_section_title
;
 Structural and spectroscopic characterization of two new blue luminescent
 pyridylbenzimidazole zinc(II) complexes
;
_journal_coeditor_code           UK3125
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229616007798
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Zn (C2 H3 O2)2 (C20 H18 N4)], C2 H6 O'
_chemical_formula_moiety         'C24 H24 N4 O4 Zn, C2 H6 O'
_chemical_formula_sum            'C26 H30 N4 O5 Zn'
_chemical_formula_weight         543.91
_chemical_name_systematic
;Bis(acetato-\k^2^<i>O</i>,<i>O</i>'){5,6-dimethyl-2-(pyridin-2-yl-\k<i>N</i>)-1-[(pyridin-2-yl)methyl]-1<i>H</i>-benzimidazole-\k<i>N</i>^3^}zinc(II) ethanol
monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_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
_cell_angle_alpha                90
_cell_angle_beta                 94.193(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0866(17)
_cell_length_b                   8.7150(8)
_cell_length_c                   18.745(2)
_cell_measurement_reflns_used    6456
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      23.2337
_cell_measurement_theta_min      2.1757
_cell_volume                     2620.9(5)
_computing_cell_refinement
;
APEX2 (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and  Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23075
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            'clear pale grey'
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4636
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.6452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                3543
_reflns_number_total             4636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            uk3125sup1.cif
_cod_data_source_block           II
_cod_database_code               2020519
_cod_database_fobs_code          2020519
_shelx_hkl_checksum              80658
_shelx_res_checksum              1886