Structural characterization of two solvates of a luminescent copper(II) bis-(pyridine)-substituted benzimidazole complex.
Geiger, David K.; DeStefano, Matthew R.; Lewis, Robert A.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1616–1621; doi:10.1107/S2056989017014232

data_2311457
_publ_section_title
;
 Structural characterization of two solvates of a luminescent copper(II)
 bis-(pyridine)-substituted benzimidazole complex.
;
_journal_coeditor_code           ZL2717
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1616
_journal_page_last               1621
_journal_paper_doi               10.1107/S2056989017014232
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu (C2 H3 O2)2 (C20 H18 N4)], C2 H3 N1'
_chemical_formula_moiety         'C24 H24 Cu N4 O4, C2 H3 N'
_chemical_formula_sum            'C26 H27 Cu N5 O4'
_chemical_formula_weight         537.06
_chemical_name_systematic
;
Bis(acetato-\k<i>O</i>){5,6-dimethyl-2-(pyridin-2-yl)-1-[(pyridin-2-yl)methyl]-\
1<i>H</i>-benzimidazole-\k^2^<i>N</i>^2^,<i>N</i>^3^}copper(II) acetonitrile
monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.668(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.292(3)
_cell_length_b                   10.1837(12)
_cell_length_c                   24.867(4)
_cell_measurement_reflns_used    6746
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.28
_cell_volume                     5260.7(13)
_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_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17879
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.227
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.844
_refine_diff_density_min         -1.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1166P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                3415
_reflns_number_total             4616
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2717sup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        5260.7(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311457
_shelx_estimated_absorpt_t_min   0.623
_shelx_estimated_absorpt_t_max   0.881
_shelx_hkl_checksum              99070
_shelx_res_checksum              80930