(Acetato-κ^2^<i>O,O</i>')(di-2-pyridylamine-κ<i>N</i>)(trifluoroacetato-κ<i>O</i>)copper(II)
Zeng, Xi-Rui; Huang, Lin; Lei, Liang-Ping; Tang, Shi-Hua; Peng, Shie-Ming; Lee, Gene-Hsiang; Acta Crystallographica Section E 61 (2005) m57–m59; doi:10.1107/S1600536804031514

data_2204839
_publ_section_title
(Acetato-\k^2^<i>O,O</i>')(di-2-pyridylamine-\k<i>N</i>)(trifluoroacetato-\k<i>O</i>)copper(II)
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m57
_journal_page_last               m59
_journal_paper_doi               10.1107/S1600536804031514
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C2 F3 O2) (C2 H3 O2) (C10 H9 N3)]'
_chemical_formula_moiety         'C14 H12 Cu F3 N3 O4'
_chemical_formula_sum            'C14 H12 Cu F3 N3 O4'
_chemical_formula_weight         406.81
_chemical_name_systematic
;
(Acetato-\k^2^O,O')(di-2-pyridylamine-\kN)(trifluoroacetato-\kO)copper(II)
;
_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                87.199(15)
_cell_angle_beta                 84.592(14)
_cell_angle_gamma                73.620(11)
_cell_formula_units_Z            2
_cell_length_a                   8.2533(11)
_cell_length_b                   8.7907(15)
_cell_length_c                   11.3643(14)
_cell_measurement_reflns_used    2990
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      1.95
_cell_volume                     787.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_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_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_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  0.0124
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2985
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  0.612
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.401
_refine_ls_extinction_coef       0.014(3)
_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   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                2332
_reflns_number_total             2775
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6170.cif
_cod_data_source_block           I
_cod_database_code               2204839
_cod_database_fobs_code          2204839