Bis[<i>N</i>-(2-aminoethyl)morpholine]copper(II) bis(tetrafluoroborate)
Sander, Ole; Tuczek, Felix; Näther, Christian; Acta Crystallographica Section E 61 (2005) m824–m825; doi:10.1107/S1600536805010056

data_2205645
_publ_section_title
;
 Bis[<i>N</i>-(2-aminoethyl)morpholine]copper(II)
 bis(tetrafluoroborate)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m824
_journal_page_last               m825
_journal_paper_doi               10.1107/S1600536805010056
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C6 H14 N2 O)2] (B F4)2'
_chemical_formula_moiety         'C12 H28 Cu N4 O2 2+, 2 B F4 -'
_chemical_formula_sum            'C12 H28 B2 Cu F8 N4 O2'
_chemical_formula_weight         497.54
_chemical_name_systematic
;
Bis[N-(2-aminoethyl)morpholine]copper(II) bis(tetrafluoroborate)
;
_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                85.890(10)
_cell_angle_beta                 78.080(10)
_cell_angle_gamma                69.757(9)
_cell_formula_units_Z            1
_cell_length_a                   7.6461(6)
_cell_length_b                   8.4018(7)
_cell_length_c                   8.4258(7)
_cell_measurement_reflns_used    6907
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      56
_cell_measurement_theta_min      3
_cell_volume                     496.90(8)
_computing_cell_refinement       'IPDS Program Package'
_computing_data_collection       'IPDS Program Package (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS Program Package'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  'CIFTAB in SHELXTL'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4509
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             255
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.925
_refine_ls_extinction_coef       0.051(8)
_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   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0616P)^2^+0.1224P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                2158
_reflns_number_total             2317
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6637.cif
_cod_data_source_block           II
_cod_original_cell_volume        496.90(7)
_cod_database_code               2205645
_cod_database_fobs_code          2205645