A 2:1 cocrystal of the <i>cis</i> and <i>trans</i> isomers of bis[1,1,1,5,5,5-hexafluoropentane-2,4-dionato(1{-})-κ^2^<i>O</i>,<i>O</i>']bis(4-phenylpyridine <i>N</i>-oxide-κ<i>O</i>)copper(II)
Fernandes, José A.; Ramos, Ana I.; Braga, Susana S.; Almeida Paz, Filipe A.; Acta Crystallographica Section E 66 (2010) m1689–m1690; doi:10.1107/S1600536810049196

data_2228280
_publ_section_title
;
 A 2:1 cocrystal of the <i>cis</i> and <i>trans</i> isomers of
 bis[1,1,1,5,5,5-hexafluoropentane-2,4-dionato(1{-})-\k^2^<i>O</i>,<i>O</i>']bis(4-phenylpyridine
 <i>N</i>-oxide-\k<i>O</i>)copper(II)
;
_journal_coeditor_code           CV5006
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1689
_journal_page_last               m1690
_journal_paper_doi               10.1107/S1600536810049196
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C5 H1 F6 O2)2 (C11 H9 N1 O1)2]'
_chemical_formula_moiety         'C32 H20 Cu F12 N2 O6'
_chemical_formula_sum            'C32 H20 Cu F12 N2 O6'
_chemical_formula_weight         820.04
_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
_cell_angle_alpha                102.191(3)
_cell_angle_beta                 111.192(3)
_cell_angle_gamma                114.122(2)
_cell_formula_units_Z            3
_cell_length_a                   14.3902(6)
_cell_length_b                   14.7372(6)
_cell_length_c                   14.9636(10)
_cell_measurement_reflns_used    9410
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.89
_cell_volume                     2448.4(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEXII'
_diffrn_measurement_method       '\w / \f 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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            128806
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         3.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.9256
_exptl_absorpt_correction_T_min  0.8587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1233
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.762
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         13039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1201P)^2^+1.7138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                8907
_reflns_number_total             13039
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5006.cif
_cod_data_source_block           I
_cod_original_cell_volume        2448.4(2)
_cod_database_code               2228280
_cod_database_fobs_code          2228280