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_2311458
_publ_section_title
;
 Structural characterization of two solvates of a luminescent copper(II)
 bis-(pyridine)-substituted benzimidazole complex.
;
_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)], 0.5C2 H6 O'
_chemical_formula_moiety         '2C24 H24 Cu N4 O4, C2 H6 O'
_chemical_formula_sum            'C50 H54 Cu2 N8 O9'
_chemical_formula_weight         1038.09
_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) ethanol
hemisolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                81.873(4)
_cell_angle_beta                 77.126(4)
_cell_angle_gamma                80.348(4)
_cell_formula_units_Z            2
_cell_length_a                   11.2595(11)
_cell_length_b                   14.0130(15)
_cell_length_c                   16.5004(18)
_cell_measurement_reflns_used    7750
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.92
_cell_measurement_theta_min      2.27
_cell_volume                     2487.4(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 0.974
_diffrn_measured_fraction_theta_max 0.970
_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  0.0421
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22519
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         1.273
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         9149
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0537P)^2^+0.9243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                6690
_reflns_number_total             9149
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2717sup1.cif
_cod_data_source_block           2
_cod_database_code               2311458
_shelx_estimated_absorpt_t_min   0.609
_shelx_estimated_absorpt_t_max   0.838
_shelx_hkl_checksum              24429
_shelx_res_checksum              50595