Fluoride Ion as Ligand and Hydrogen Bond Acceptor: Crystal Structures of Two Dinuclear CuII Complexes Built on a Diazecine Template
Olguin, Juan; Bernes, Sylvain; Gasque, Laura; Crystals 2 (2012) 1357–1365; doi:10.3390/cryst2031357

data_1508397
_publ_section_title
;
 Fluoride Ion as Ligand and Hydrogen Bond Acceptor: Crystal Structures of
 Two Dinuclear CuII Complexes Built on a Diazecine Template
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              1357
_journal_page_last               1365
_journal_paper_doi               10.3390/cryst2031357
_journal_volume                  2
_journal_year                    2012
_chemical_compound_source        methanol
_chemical_formula_moiety         'C20 H40 Cu2 F2 N8 O2, 2(B F4), 2(H2 O)'
_chemical_formula_sum            'C20 H44 B2 Cu2 F10 N8 O4'
_chemical_formula_weight         799.33
_chemical_name_systematic
;
[\m-2,2'-(2,8-Dimethyl-4,7,10,12-tetrahydrodi-imidazo[4,5-<i>c</i>:4',5'-
<i>h</i>][1,6]diazecine-5,11(1<i>H</i>,6<i>H</i>)-diyl) bis(<i>N</i>,<i>N</i>-
dimethylethanamine)]-di-aqua-difluorido-di-copper(ii) bis(tetrafluoridoborate)
dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-08-26
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.913(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4816(9)
_cell_length_b                   7.0223(7)
_cell_length_c                   22.732(3)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      4.87
_cell_volume                     1664.3(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'MERCURY CSD 2.0 (Macrae et al., 2006)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5831
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  0.29630
_exptl_absorpt_correction_T_min  0.24433
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XSCANS (Siemens, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0047(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2924
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0645P)^2^+2.1934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1278
_reflns_d_resolution_high        0.8410
_reflns_number_gt                2161
_reflns_number_total             2924
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            crystals-02-01357-s001_DC140.cif
_cod_data_source_block           2_chateigner_1508397
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1508397
_shelx_title                     ' cudbc in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            246.13
_shelx_f_squared_multiplier      1.000