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_2020518
_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 Cl2 (C20 H18 N4) (C3 H7 N O)], C3 H7 N O'
_chemical_formula_moiety         'C23 H25 Cl2 N5 O Zn, C3 H7 N O'
_chemical_formula_sum            'C26 H32 Cl2 N6 O2 Zn'
_chemical_formula_weight         596.84
_chemical_name_systematic
'Dichlorido(dimethylformamide-\k<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) dimethylformamide monosolvate'
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                71.518(4)
_cell_angle_beta                 71.087(3)
_cell_angle_gamma                65.760(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2504(11)
_cell_length_b                   11.7298(11)
_cell_length_c                   12.6588(13)
_cell_measurement_reflns_used    4156
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      25.2212
_cell_measurement_theta_min      2.3609
_cell_volume                     1407.9(2)
_computing_cell_refinement
;
SAINT (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 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12063
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.639
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0534P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                4058
_reflns_number_total             4976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            uk3125sup1.cif
_cod_data_source_block           I
_cod_database_code               2020518
_shelx_hkl_checksum              36249
_shelx_res_checksum              36806
_cod_database_fobs_code 2020518