Bis(μ-di-2-pyridylaminato 1-oxide)bis[(trifluoroacetato)copper(II)] acetonitrile disolvate
Zeng, Xi-Rui; Fang, Xiao-Niu; Peng, Shie-Ming; Lin, Hsiu-Mei; Acta Crystallographica Section C 59 (2003) m497–m498; doi:10.1107/S010827010302064X

data_2013560
_publ_section_title
;
 Bis(\m-di-2-pyridylaminato 1-oxide)bis[(trifluoroacetato)copper(II)]
 acetonitrile disolvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m497
_journal_page_last               m498
_journal_paper_doi               10.1107/S010827010302064X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu2 (C2 F3 O2)2 (C10 H8 N3 O)2], C2 H3 N'
_chemical_formula_moiety         'C24 H16 Cu2 F6 N6 O6, 2(C2 H3 N)'
_chemical_formula_sum            'C28 H22 Cu2 F6 N8 O6'
_chemical_formula_weight         807.62
_chemical_name_common
;
Bis(\m-di-2-pyridylamine 1-oxide)bis[(trifluoroacetato)copper(II)]
acetonitrile disolvate
;
_chemical_name_systematic
;
Bis(\m-di-2-pyridylamine 1-oxide)bis[(trifluoroacetato)copper(II)]
acetonitrile disolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.947(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.203(4)
_cell_length_b                   7.468(2)
_cell_length_c                   22.123(5)
_cell_measurement_reflns_used    2991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      1.95
_cell_volume                     3313.2(14)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'PLATON (Spek 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf-Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2991
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.7379
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0434P)^2^+4.4467P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                2106
_reflns_number_total             2905
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1219.cif
_cod_data_source_block           I
_cod_original_cell_volume        3313.2(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2013560