Mono- and dinuclear Cu^II^ complexes of the benzyldipicolylamine (BDPA) ligand: crystal structure, synthesis and characterization
Sivanesan, Dharmalingam; Youn, Min Hye; Park, Ki Tae; Kim, Hak Joo; Grace, Andrews Nirmala; Jeong, Soon Kwan; Acta Crystallographica Section C 73 (2017) 1024–1029; doi:10.1107/S2053229617012785

data_2020939
_publ_section_title
;
 Mono- and dinuclear Cu^II^ complexes of the benzyldipicolylamine (BDPA)
 ligand: crystal structure, synthesis and characterization
;
_journal_coeditor_code           FP3041
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1024
_journal_page_last               1029
_journal_paper_doi               10.1107/S2053229617012785
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Cu (C F3 O3 S)2 (C19 H19 N3) (H2 O)], C4 H8 O'
_chemical_formula_moiety         'C21 H21 Cu F6 N3 O7 S2, C4 H8 O'
_chemical_formula_sum            'C25 H29 Cu F6 N3 O8 S2'
_chemical_formula_weight         741.17
_chemical_name_common            'Cu monomer'
_chemical_name_systematic
;Aqua(benzyldipicolylamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')bis(trifluoromethanesulfonato-\k<i>O</i>)copper(II) tetrahydrofuran
monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.363(5)
_cell_angle_beta                 93.886(5)
_cell_angle_gamma                105.518(5)
_cell_formula_units_Z            2
_cell_length_a                   8.8133(19)
_cell_length_b                   11.800(3)
_cell_length_c                   15.404(3)
_cell_measurement_reflns_used    1904
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.90
_cell_measurement_theta_min      2.64
_cell_volume                     1526.1(6)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2000)
;
_computing_data_collection
;
<i>SMART</i> (Bruker, 2000)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_sigmaI/netI    0.1934
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8947
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.725
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5373
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.725
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0173P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                2353
_reflns_number_total             5373
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fp3041sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2020939