Crystal structure of bis(μ-2,3,4,5-tetrafluorobenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(1,10-phenanthroline-κ^2^<i>N</i>:<i>N</i>')(2,3,4,5-tetrafluorobenzoato-κ<i>O</i>)copper(II)] dihydrate
Sun, Junshan; Acta Crystallographica Section E 70 (2014) m365–m366; doi:10.1107/S1600536814022065

data_2240072
_publ_section_title
;
 Crystal structure of
 bis(\m-2,3,4,5-tetrafluorobenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(1,10-phenanthroline-\k^2^<i>N</i>:<i>N</i>')(2,3,4,5-tetrafluorobenzoato-\k<i>O</i>)copper(II)]
 dihydrate
;
_journal_coeditor_code           WM5062
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m365
_journal_page_last               m366
_journal_paper_doi               10.1107/S1600536814022065
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu2 (C7 H F4 O2)4 (C12 H8 N2)2], 2H2 O'
_chemical_formula_moiety         'C52 H20 Cu2 F16 N4 O8, 2(H2 O)'
_chemical_formula_sum            'C52 H24 Cu2 F16 N4 O10'
_chemical_formula_weight         1295.84
_chemical_name_systematic
'Bis(\m-2,3,4,5-tetrafluorobenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(1,10-phenanthroline-\k^2^<i>N</i>:<i>N</i>')(2,3,4,5-tetrafluorobenzoato-\k<i>O</i>)copper(II)] dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 103.446(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1880(8)
_cell_length_b                   22.611(2)
_cell_length_c                   15.2343(15)
_cell_measurement_reflns_used    2862
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.301
_cell_measurement_theta_min      2.266
_cell_volume                     2408.1(4)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
SMART (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12157
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.7786
_exptl_absorpt_correction_T_min  0.7245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2005)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0430P)^2^+2.2045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                2683
_reflns_number_total             4246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm5062sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240072
_cod_database_fobs_code          2240072