Bis(acetonitrile-κ<i>N</i>)[(1<i>RS</i>,4<i>RS</i>,8<i>SR</i>,11<i>SR</i>)-1,4,8,11-tetraazatetradecane-κ^4^<i>N</i>]copper(II) bis{tetrakis[3,5-bis(trifluoromethyl)phenyl]borate} 0.31-hydrate
Janet M. S. Skakle; Marcus V. D. Rangel e Silva; James L. Wardell; Solange M. S. V. Wardell; Acta Crystallographica Section C 59 (2003) m413–m415; doi:10.1107/S0108270103016743

data_2013671
_publ_section_title
;Bis(acetonitrile-\k<i>N</i>)[(1<i>RS</i>,4<i>RS</i>,8<i>SR</i>,11<i>SR</i>)-1,4,8,11-tetraazatetradecane-\k^4^<i>N</i>]copper(II)
 bis{tetrakis[3,5-bis(trifluoromethyl)phenyl]borate} 0.31-hydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m413
_journal_page_last               m415
_journal_paper_doi               10.1107/S0108270103016743
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Cu (C2 H3 N)2 (C10 H24 N4)] (C32 H12 B F24)2, 0.31H2 O'
_chemical_formula_moiety
'C14 H30 Cu N6 2+, 2C32 H12 B F24 1-, 0.31H2 O'
_chemical_formula_sum            'C78 H54 B2 Cu F48 N6 O0.31'
_chemical_formula_weight         2077.43
_chemical_name_systematic
;
Bis(acetonitrile-\kN)[(1RS,4RS,8SR,11SR)-1,4,8,11-tetraazatetradecane-
\k^4^N]copper(II) bis{tetrakis[3,5-bis(trifluoromethyl)phenyl]borate}
0.31-hydrate
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.7320(6)
_cell_length_b                   18.3516(4)
_cell_length_c                   17.5412(4)
_cell_measurement_reflns_used    26477
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     8283.4(3)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics
;Ortex in OSCAIL (McArdle, 1994, 2000) and OrtepIII for Windows (Farrugia,
 1997)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32892
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4150.2
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+12.7378P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                3525
_reflns_number_total             4855
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1648.cif
_cod_data_source_block           X
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               2013671
_cod_database_fobs_code          2013671