##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Di-μ-glutarato-κ⁴O¹:O⁵-bis[aqua(1,10-phenanthroline-\
κ²N,N')copper(II)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C34 H32 Cu2 N4 O10'
_chemical_formula_sum     'C34 H32 Cu2 N4 O10'
_chemical_formula_iupac     '[Cu2 (C5 H6 O4)2 (C12 H18 N2)2 (H2 O)2]'
_chemical_formula_weight     783.72
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     10.2767(11)
_cell_length_b     10.5935(14)
_cell_length_c     15.5998(16)
_cell_angle_alpha     90.00
_cell_angle_beta     107.1140(10)
_cell_angle_gamma     90.00
_cell_volume     1623.1(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     3334
_cell_measurement_theta_min     2.357
_cell_measurement_theta_max     27.276
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     blue
_exptl_crystal_size_max     0.26
_exptl_crystal_size_mid     0.25
_exptl_crystal_size_min     0.23
_exptl_crystal_density_diffrn     1.604
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     804
_exptl_absorpt_coefficient_mu     1.377
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 1997)'
_exptl_absorpt_correction_T_min     0.7160
_exptl_absorpt_correction_T_max     0.7424
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_reflns_number     7937
_diffrn_reflns_av_R_equivalents     0.0275
_diffrn_reflns_av_sigmaI/netI     0.0303
_diffrn_reflns_theta_min     2.36
_diffrn_reflns_theta_max     25.02
_diffrn_reflns_theta_full     25.02
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     2867
_reflns_number_gt     2275
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0457
_refine_ls_R_factor_gt     0.0305
_refine_ls_wR_factor_gt     0.0719
_refine_ls_wR_factor_ref     0.0827
_refine_ls_goodness_of_fit_ref     1.069
_refine_ls_restrained_S_all     1.069
_refine_ls_number_reflns     2867
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0346P)²+1.1030P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.314
_refine_diff_density_min     -0.278
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1997)'
_computing_cell_refinement     'SAINT (Bruker, 1997)'
_computing_data_reduction     'SAINT (Bruker, 1997)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997)
and PLATON (Spek, 2009)
;
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cu Cu1 0.34382(3) 0.54797(3) 0.21857(2) 0.03292(13) Uani d . 1 . .
    N N1 0.2087(2) 0.4429(2) 0.12652(14) 0.0299(5) Uani d . 1 . .
    N N2 0.3977(2) 0.6012(2) 0.10928(14) 0.0318(5) Uani d . 1 . .
    O O1 0.5068(2) 0.61750(19) 0.30440(12) 0.0416(5) Uani d . 1 . .
    O O2 0.5850(2) 0.43066(19) 0.28151(13) 0.0432(5) Uani d . 1 . .
    O O3 0.2798(2) 0.4813(2) 0.31524(13) 0.0467(5) Uani d . 1 . .
    O O4 0.1462(3) 0.6404(2) 0.32731(17) 0.0689(7) Uani d . 1 . .
    O O5 0.2215(2) 0.74242(19) 0.19357(13) 0.0441(5) Uani d . 1 . .
    H H51 0.1900 0.7287 0.2401 0.066 Uiso d R 1 . .
    H H52 0.2746 0.8093 0.2014 0.066 Uiso d R 1 . .
    C C1 0.5979(3) 0.5330(3) 0.32214(17) 0.0318(6) Uani d . 1 . .
    C C2 0.7228(3) 0.5601(3) 0.39982(18) 0.0397(7) Uani d . 1 . .
    H H2A 0.7284 0.6499 0.4125 0.048 Uiso calc R 1 . .
    H H2B 0.8038 0.5354 0.3841 0.048 Uiso calc R 1 . .
    C C3 0.7158(3) 0.4873(3) 0.48313(18) 0.0380(7) Uani d . 1 . .
    H H3A 0.6265 0.4993 0.4910 0.046 Uiso calc R 1 . .
    H H3B 0.7266 0.3980 0.4735 0.046 Uiso calc R 1 . .
    C C4 0.1767(3) 0.4723(3) 0.43155(18) 0.0401(7) Uani d . 1 . .
    H H4A 0.1805 0.3816 0.4242 0.048 Uiso calc R 1 . .
    H H4B 0.0869 0.4938 0.4356 0.048 Uiso calc R 1 . .
    C C5 0.2012(3) 0.5385(3) 0.35137(18) 0.0387(7) Uani d . 1 . .
    C C6 0.1142(3) 0.3640(3) 0.13755(19) 0.0370(7) Uani d . 1 . .
    H H6 0.1091 0.3496 0.1953 0.044 Uiso calc R 1 . .
    C C7 0.0230(3) 0.3025(3) 0.0664(2) 0.0417(7) Uani d . 1 . .
    H H7 -0.0423 0.2487 0.0768 0.050 Uiso calc R 1 . .
    C C8 0.0291(3) 0.3208(3) -0.0187(2) 0.0401(7) Uani d . 1 . .
    H H8 -0.0321 0.2800 -0.0667 0.048 Uiso calc R 1 . .
    C C9 0.1287(3) 0.4017(3) -0.03337(18) 0.0339(6) Uani d . 1 . .
    C C10 0.2164(3) 0.4611(2) 0.04186(17) 0.0292(6) Uani d . 1 . .
    C C11 0.3172(3) 0.5485(2) 0.03226(17) 0.0294(6) Uani d . 1 . .
    C C12 0.3286(3) 0.5760(3) -0.05311(18) 0.0368(7) Uani d . 1 . .
    C C13 0.4278(3) 0.6647(3) -0.0576(2) 0.0445(8) Uani d . 1 . .
    H H13 0.4398 0.6864 -0.1126 0.053 Uiso calc R 1 . .
    C C14 0.5061(3) 0.7183(3) 0.0194(2) 0.0472(8) Uani d . 1 . .
    H H14 0.5717 0.7776 0.0171 0.057 Uiso calc R 1 . .
    C C15 0.4890(3) 0.6853(3) 0.1024(2) 0.0397(7) Uani d . 1 . .
    H H15 0.5435 0.7237 0.1542 0.048 Uiso calc R 1 . .
    C C16 0.1444(3) 0.4307(3) -0.11997(19) 0.0429(8) Uani d . 1 . .
    H H16 0.0881 0.3915 -0.1707 0.051 Uiso calc R 1 . .
    C C17 0.2384(3) 0.5131(3) -0.12896(19) 0.0453(8) Uani d . 1 . .
    H H17 0.2455 0.5299 -0.1859 0.054 Uiso calc R 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu1 O3 . 1.947(2) ?
    Cu1 O1 . 1.9545(19) ?
    Cu1 N1 . 2.014(2) ?
    Cu1 N2 . 2.022(2) ?
    Cu1 O5 . 2.385(2) ?
    N1 C6 . 1.329(3) ?
    N1 C10 . 1.360(3) ?
    N2 C15 . 1.320(4) ?
    N2 C11 . 1.362(3) ?
    O1 C1 . 1.266(3) ?
    O2 C1 . 1.243(3) ?
    O3 C5 . 1.267(3) ?
    O4 C5 . 1.225(4) ?
    O5 H51 . 0.8897 ?
    O5 H52 . 0.8804 ?
    C1 C2 . 1.511(4) ?
    C2 C3 . 1.531(4) ?
    C2 H2A . 0.9700 ?
    C2 H2B . 0.9700 ?
    C3 C4 3_666 1.520(4) ?
    C3 H3A . 0.9700 ?
    C3 H3B . 0.9700 ?
    C4 C5 . 1.518(4) ?
    C4 C3 3_666 1.520(4) ?
    C4 H4A . 0.9700 ?
    C4 H4B . 0.9700 ?
    C6 C7 . 1.387(4) ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.362(4) ?
    C7 H7 . 0.9300 ?
    C8 C9 . 1.404(4) ?
    C8 H8 . 0.9300 ?
    C9 C10 . 1.401(4) ?
    C9 C16 . 1.440(4) ?
    C10 C11 . 1.429(4) ?
    C11 C12 . 1.402(4) ?
    C12 C13 . 1.403(4) ?
    C12 C17 . 1.435(4) ?
    C13 C14 . 1.359(4) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.401(4) ?
    C14 H14 . 0.9300 ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.340(5) ?
    C16 H16 . 0.9300 ?
    C17 H17 . 0.9300 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O3 Cu1 O1 . . 91.32(9) ?
    O3 Cu1 N1 . . 91.85(9) ?
    O1 Cu1 N1 . . 165.65(9) ?
    O3 Cu1 N2 . . 173.39(9) ?
    O1 Cu1 N2 . . 94.62(9) ?
    N1 Cu1 N2 . . 81.69(9) ?
    O3 Cu1 O5 . . 99.10(8) ?
    O1 Cu1 O5 . . 95.20(7) ?
    N1 Cu1 O5 . . 98.12(8) ?
    N2 Cu1 O5 . . 83.28(8) ?
    C6 N1 C10 . . 117.9(2) ?
    C6 N1 Cu1 . . 129.16(18) ?
    C10 N1 Cu1 . . 112.87(17) ?
    C15 N2 C11 . . 117.8(2) ?
    C15 N2 Cu1 . . 129.3(2) ?
    C11 N2 Cu1 . . 112.56(17) ?
    C1 O1 Cu1 . . 108.23(17) ?
    C5 O3 Cu1 . . 125.2(2) ?
    Cu1 O5 H51 . . 91.5 ?
    Cu1 O5 H52 . . 113.4 ?
    H51 O5 H52 . . 112.2 ?
    O2 C1 O1 . . 123.0(2) ?
    O2 C1 C2 . . 120.8(3) ?
    O1 C1 C2 . . 116.1(3) ?
    C1 C2 C3 . . 110.1(2) ?
    C1 C2 H2A . . 109.6 ?
    C3 C2 H2A . . 109.6 ?
    C1 C2 H2B . . 109.6 ?
    C3 C2 H2B . . 109.6 ?
    H2A C2 H2B . . 108.1 ?
    C4 C3 C2 3_666 . 113.5(2) ?
    C4 C3 H3A 3_666 . 108.9 ?
    C2 C3 H3A . . 108.9 ?
    C4 C3 H3B 3_666 . 108.9 ?
    C2 C3 H3B . . 108.9 ?
    H3A C3 H3B . . 107.7 ?
    C5 C4 C3 . 3_666 109.7(2) ?
    C5 C4 H4A . . 109.7 ?
    C3 C4 H4A 3_666 . 109.7 ?
    C5 C4 H4B . . 109.7 ?
    C3 C4 H4B 3_666 . 109.7 ?
    H4A C4 H4B . . 108.2 ?
    O4 C5 O3 . . 125.6(3) ?
    O4 C5 C4 . . 119.0(3) ?
    O3 C5 C4 . . 115.3(3) ?
    N1 C6 C7 . . 122.6(3) ?
    N1 C6 H6 . . 118.7 ?
    C7 C6 H6 . . 118.7 ?
    C8 C7 C6 . . 120.0(3) ?
    C8 C7 H7 . . 120.0 ?
    C6 C7 H7 . . 120.0 ?
    C7 C8 C9 . . 119.4(3) ?
    C7 C8 H8 . . 120.3 ?
    C9 C8 H8 . . 120.3 ?
    C10 C9 C8 . . 117.3(3) ?
    C10 C9 C16 . . 117.9(3) ?
    C8 C9 C16 . . 124.8(3) ?
    N1 C10 C9 . . 122.8(2) ?
    N1 C10 C11 . . 116.4(2) ?
    C9 C10 C11 . . 120.7(2) ?
    N2 C11 C12 . . 123.6(3) ?
    N2 C11 C10 . . 116.3(2) ?
    C12 C11 C10 . . 120.0(2) ?
    C11 C12 C13 . . 116.9(3) ?
    C11 C12 C17 . . 118.2(3) ?
    C13 C12 C17 . . 124.9(3) ?
    C14 C13 C12 . . 119.0(3) ?
    C14 C13 H13 . . 120.5 ?
    C12 C13 H13 . . 120.5 ?
    C13 C14 C15 . . 120.7(3) ?
    C13 C14 H14 . . 119.6 ?
    C15 C14 H14 . . 119.6 ?
    N2 C15 C14 . . 121.9(3) ?
    N2 C15 H15 . . 119.1 ?
    C14 C15 H15 . . 119.1 ?
    C17 C16 C9 . . 121.4(3) ?
    C17 C16 H16 . . 119.3 ?
    C9 C16 H16 . . 119.3 ?
    C16 C17 C12 . . 121.8(3) ?
    C16 C17 H17 . . 119.1 ?
    C12 C17 H17 . . 119.1 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O5 H51 O4 . 0.89 1.81 2.659(3) 157.9
    O5 H52 O2 2_655 0.88 1.89 2.762(3) 169.1
    C2 H2A Cg1 2_655 0.97 2.88 3.754(3) 151
data_New_Global_Publ_Block
_journal_date_recd_electronic     2011-02-20
_journal_date_accepted     2011-03-02
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue      4
_journal_page_first     m411
_journal_page_last     m411
_journal_paper_category     QM
_journal_coeditor_code     DN2661
_publ_contact_author_name     'yonghong zhou'
_publ_contact_author_address
;
School of Chemistry and Material Science,
Huaibei Normal University,People's Republic of China
;
_publ_contact_author_email     'zhou21921@sina.com'
_publ_contact_author_fax     ?
_publ_contact_author_phone     '86-0561-3805361'
_publ_section_title
;\
Di-μ-glutarato-κ⁴O¹:O⁵-bis[aqua(1,10-phenanthroline-\
κ²N,N')copper(II)]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Zhou, Yong-Hong' .
;
School of Chemistry and Material Science,Huaibei Normal University,
Huaibei 235000,
People's Republic of China
;
_publ_section_synopsis     .
