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_1508396
_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 H44 Cu2 N8 O4, 4(B F4)'
_chemical_formula_sum            'C20 H44 B4 Cu2 F16 N8 O4'
_chemical_formula_weight         934.95
_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)]-tetra-aqua-di-copper(ii) tetrakis(tetrafluoridoborate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2011-08-26
_audit_creation_method           SHELXL97
_cell_angle_alpha                87.469(10)
_cell_angle_beta                 83.061(14)
_cell_angle_gamma                75.465(14)
_cell_formula_units_Z            2
_cell_length_a                   9.455(2)
_cell_length_b                   12.0445(17)
_cell_length_c                   16.493(2)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.54
_cell_measurement_theta_min      4.59
_cell_volume                     1804.6(5)
_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  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens 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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14469
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.35601
_exptl_absorpt_correction_T_min  0.31049
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XSCANS (Siemens, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7246
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+6.9514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.1812
_reflns_d_resolution_high        0.8035
_reflns_number_gt                6004
_reflns_number_total             7246
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            crystals-02-01357-s001_DC140.cif
_cod_data_source_block           1_chateigner_1508398
_cod_original_cell_volume        1804.7(5)
_cod_database_code               1508396
_shelx_title                     ' cudbo in P-1 LAST...'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            246.92
_shelx_f_squared_multiplier      1.000