(Acetato-κ^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) trifluoroacetate tetrahydrate
Wang, Jinxia; Jin, Zhuping; Acta Crystallographica Section E 66 (2010) m865–; doi:10.1107/S1600536810024359

data_2226422
_publ_section_title
;
 (Acetato-\k^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
 trifluoroacetate tetrahydrate
;
_journal_coeditor_code           EZ2212
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m865
_journal_paper_doi               10.1107/S1600536810024359
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu (C2 H3 O2) (C12 H8 N2)2] (C2 F3 O2), 4H2 O'
_chemical_formula_moiety         'C26 H19 Cu F3 N4 O2 +, C2 F3 O2 -, 4(H2 O)'
_chemical_formula_sum            'C28 H27 Cu F3 N4 O8'
_chemical_formula_weight         668.08
_chemical_name_systematic
;
(Acetato-\k^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')copper(II) trifluoroacetate tetrahydrate
;
_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                101.6190(10)
_cell_angle_beta                 101.5120(10)
_cell_angle_gamma                108.5140(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9019(7)
_cell_length_b                   11.6662(9)
_cell_length_c                   15.6980(10)
_cell_measurement_reflns_used    4430
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.818
_cell_measurement_theta_min      2.534
_cell_volume                     1451.98(19)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'phi and omega 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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7689
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.8585
_exptl_absorpt_correction_T_min  0.8012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.865
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5112
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0511
_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^)+(0.1080P)^2^+0.7243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                4389
_reflns_number_total             5112
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ez2212.cif
_cod_data_source_block           I
_cod_database_code               2226422
_cod_database_fobs_code          2226422