#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:52:15 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301804 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/49/2214939.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2214939
loop_
_publ_author_name
'Zhong-Xiang Du'
'Jun-Xia Li'
_publ_section_title
;μ-4,4'-Bipyridine-κ²N:N'-bis[aqua(nitrato-κO)(1,10-phenanthroline-κ²N,N')copper(II)]
 dinitrate
;
_journal_coeditor_code           AT2361
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2282
_journal_page_last               m2282
_journal_paper_doi               10.1107/S1600536807037804
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu2 (N O3)2 (C10 H8 N2) (C12 H8 N2)2 (H2 O)2] (N O3)2'
_chemical_formula_moiety         'C34 H28 Cu2 N8 O8 2+ , 2N O3 -'
_chemical_formula_sum            'C34 H28 Cu2 N10 O14'
_chemical_formula_weight         927.76
_chemical_name_systematic
;
μ-4,4'-Bipyridine-κ²N:N'-bis[aqua(nitrato-κO)(1,10-
phenanthroline-κ²N,N')copper(II)] dinitrate
;
_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           SHELXL97
_cell_angle_alpha                92.347(2)
_cell_angle_beta                 97.596(2)
_cell_angle_gamma                96.311(3)
_cell_formula_units_Z            1
_cell_length_a                   7.3754(18)
_cell_length_b                   8.925(2)
_cell_length_c                   13.812(3)
_cell_measurement_reflns_used    3225
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.67
_cell_volume                     894.3(4)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6155
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  0.7762
_exptl_absorpt_correction_T_min  0.6474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.758
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.183P)²+1.6705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2273
_reflns_number_gt                2909
_reflns_number_total             3200
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2361.cif
_cod_data_source_block           I
_cod_database_code               2214939
_cod_database_fobs_code          2214939
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu Cu1 0.69132(8) 0.51338(6) 0.71023(4) 0.0247(3) Uani d . 1
O O1 0.8055(5) 0.4093(5) 0.6066(3) 0.0350(9) Uani d . 1
O O2 1.0496(6) 0.5437(6) 0.6817(3) 0.0462(11) Uani d . 1
O O3 1.0720(6) 0.3763(6) 0.5659(3) 0.0506(12) Uani d . 1
O O4 0.4104(7) 0.0751(6) 0.7586(4) 0.0540(12) Uani d . 1
O O5 0.1351(9) 0.0598(9) 0.6823(5) 0.082(2) Uani d . 1
O O6 0.1944(10) -0.0793(7) 0.8020(5) 0.0754(18) Uani d . 1
O O7 0.4292(6) 0.3593(5) 0.6762(4) 0.0452(11) Uani d . 1
H H1W 0.4431 0.2774 0.6993 0.068 Uiso d R 1
H H2W 0.3303 0.3587 0.6404 0.068 Uiso d R 1
N N1 0.6613(6) 0.6354(5) 0.8332(3) 0.0260(9) Uani d . 1
N N2 0.7736(6) 0.3662(5) 0.8101(3) 0.0255(9) Uani d . 1
N N3 0.6235(7) 0.6792(5) 0.6252(3) 0.0321(10) Uani d . 1
N N4 0.9803(6) 0.4446(5) 0.6181(3) 0.0322(10) Uani d . 1
N N5 0.2454(8) 0.0181(6) 0.7465(4) 0.0423(12) Uani d . 1
C C1 0.8307(8) 0.2313(6) 0.7951(4) 0.0328(12) Uani d . 1
H H1 0.8363 0.1960 0.7314 0.039 Uiso calc R 1
C C2 0.8818(8) 0.1423(7) 0.8717(5) 0.0381(13) Uani d . 1
H H2A 0.9207 0.0487 0.8589 0.046 Uiso calc R 1
C C3 0.8750(8) 0.1918(7) 0.9661(5) 0.0397(14) Uani d . 1
H H3A 0.9084 0.1318 1.0174 0.048 Uiso calc R 1
C C4 0.8170(7) 0.3343(6) 0.9852(4) 0.0293(11) Uani d . 1
C C5 0.8056(8) 0.3986(7) 1.0814(4) 0.0358(13) Uani d . 1
H H5A 0.8374 0.3448 1.1361 0.043 Uiso calc R 1
C C6 0.7489(8) 0.5364(7) 1.0925(4) 0.0370(13) Uani d . 1
H H6A 0.7435 0.5761 1.1552 0.044 Uiso calc R 1
C C7 0.6971(7) 0.6229(6) 1.0106(4) 0.0314(12) Uani d . 1
C C8 0.6355(8) 0.7680(7) 1.0179(4) 0.0371(13) Uani d . 1
H H8 0.6265 0.8132 1.0786 0.044 Uiso calc R 1
C C9 0.5897(8) 0.8397(6) 0.9341(5) 0.0379(13) Uani d . 1
H H9 0.5496 0.9347 0.9379 0.045 Uiso calc R 1
C C10 0.6025(8) 0.7715(6) 0.8425(4) 0.0323(12) Uani d . 1
H H10 0.5693 0.8221 0.7865 0.039 Uiso calc R 1
C C11 0.7076(7) 0.5630(6) 0.9160(4) 0.0244(10) Uani d . 1
C C12 0.7669(7) 0.4173(6) 0.9032(4) 0.0249(10) Uani d . 1
C C13 0.4474(9) 0.6993(7) 0.5978(5) 0.0449(15) Uani d . 1
H H13 0.3561 0.6266 0.6122 0.054 Uiso calc R 1
C C14 0.3950(9) 0.8222(7) 0.5495(5) 0.0401(14) Uani d . 1
H H14 0.2706 0.8314 0.5325 0.048 Uiso calc R 1
C C15 0.5268(8) 0.9328(6) 0.5258(4) 0.0295(11) Uani d . 1
C C16 0.7091(10) 0.9111(8) 0.5549(6) 0.0521(18) Uani d . 1
H H16 0.8029 0.9818 0.5407 0.063 Uiso calc R 1
C C17 0.7528(9) 0.7864(8) 0.6044(5) 0.0480(17) Uani d . 1
H H17 0.8761 0.7760 0.6241 0.058 Uiso calc R 1
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Cu1 O1 . 93.23(18) yes
N3 Cu1 N2 . 172.57(18) ?
O1 Cu1 N2 . 91.76(17) yes
N3 Cu1 N1 . 92.10(18) yes
O1 Cu1 N1 . 161.67(18) ?
N2 Cu1 N1 . 81.49(17) yes
N3 Cu1 O7 . 98.37(19) ?
O1 Cu1 O7 . 92.06(18) yes
N2 Cu1 O7 . 86.94(17) ?
N1 Cu1 O7 . 104.49(18) yes
N4 O1 Cu1 . 111.1(3) ?
Cu1 O7 H1W . 109.5 ?
Cu1 O7 H2W . 136.7 ?
H1W O7 H2W . 113.0 ?
C10 N1 C11 . 118.0(5) ?
C10 N1 Cu1 . 129.5(4) ?
C11 N1 Cu1 . 112.5(3) ?
C1 N2 C12 . 118.7(5) ?
C1 N2 Cu1 . 128.6(4) ?
C12 N2 Cu1 . 112.6(3) ?
C13 N3 C17 . 117.3(5) ?
C13 N3 Cu1 . 121.4(4) ?
C17 N3 Cu1 . 120.7(4) ?
O3 N4 O2 . 123.2(5) ?
O3 N4 O1 . 118.3(5) ?
O2 N4 O1 . 118.5(4) ?
O5 N5 O6 . 120.3(7) ?
O5 N5 O4 . 120.5(6) ?
O6 N5 O4 . 119.2(6) ?
N2 C1 C2 . 122.0(5) ?
N2 C1 H1 . 119.0 ?
C2 C1 H1 . 119.0 ?
C3 C2 C1 . 120.1(5) ?
C3 C2 H2A . 119.9 ?
C1 C2 H2A . 119.9 ?
C2 C3 C4 . 119.8(5) ?
C2 C3 H3A . 120.1 ?
C4 C3 H3A . 120.1 ?
C12 C4 C3 . 116.5(5) ?
C12 C4 C5 . 118.8(5) ?
C3 C4 C5 . 124.7(5) ?
C6 C5 C4 . 120.5(5) ?
C6 C5 H5A . 119.8 ?
C4 C5 H5A . 119.8 ?
C5 C6 C7 . 121.9(5) ?
C5 C6 H6A . 119.1 ?
C7 C6 H6A . 119.1 ?
C11 C7 C8 . 116.8(5) ?
C11 C7 C6 . 118.8(5) ?
C8 C7 C6 . 124.3(5) ?
C9 C8 C7 . 118.9(5) ?
C9 C8 H8 . 120.5 ?
C7 C8 H8 . 120.5 ?
C8 C9 C10 . 120.6(5) ?
C8 C9 H9 . 119.7 ?
C10 C9 H9 . 119.7 ?
N1 C10 C9 . 121.9(5) ?
N1 C10 H10 . 119.0 ?
C9 C10 H10 . 119.0 ?
N1 C11 C7 . 123.7(5) ?
N1 C11 C12 . 116.5(4) ?
C7 C11 C12 . 119.9(5) ?
N2 C12 C4 . 123.0(5) ?
N2 C12 C11 . 116.9(4) ?
C4 C12 C11 . 120.1(5) ?
N3 C13 C14 . 123.2(6) ?
N3 C13 H13 . 118.4 ?
C14 C13 H13 . 118.4 ?
C13 C14 C15 . 120.3(6) ?
C13 C14 H14 . 119.8 ?
C15 C14 H14 . 119.8 ?
C14 C15 C16 . 116.1(5) ?
C14 C15 C15 2_676 121.2(7) ?
C16 C15 C15 2_676 122.7(7) ?
C17 C16 C15 . 120.8(6) ?
C17 C16 H16 . 119.6 ?
C15 C16 H16 . 119.6 ?
N3 C17 C16 . 122.3(6) ?
N3 C17 H17 . 118.9 ?
C16 C17 H17 . 118.9 ?
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 N3 . 1.992(5) yes
Cu1 O1 . 2.000(4) yes
Cu1 N2 . 2.025(4) yes
Cu1 N1 . 2.030(4) yes
Cu1 O7 . 2.230(4) yes
O1 N4 . 1.280(6) ?
O2 N4 . 1.239(7) ?
O3 N4 . 1.238(6) ?
O4 N5 . 1.253(8) ?
O5 N5 . 1.220(8) ?
O6 N5 . 1.243(8) ?
O7 H1W . 0.8200 ?
O7 H2W . 0.8251 ?
N1 C10 . 1.341(7) ?
N1 C11 . 1.359(7) ?
N2 C1 . 1.336(7) ?
N2 C12 . 1.355(7) ?
N3 C13 . 1.338(8) ?
N3 C17 . 1.343(9) ?
C1 C2 . 1.386(8) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.368(10) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.412(8) ?
C3 H3A . 0.9300 ?
C4 C12 . 1.410(7) ?
C4 C5 . 1.441(8) ?
C5 C6 . 1.351(9) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.430(8) ?
C6 H6A . 0.9300 ?
C7 C11 . 1.406(7) ?
C7 C8 . 1.423(8) ?
C8 C9 . 1.367(9) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.400(8) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.429(7) ?
C13 C14 . 1.372(8) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.387(9) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.388(9) ?
C15 C15 2_676 1.485(10) ?
C16 C17 . 1.376(9) ?
C16 H16 . 0.9300 ?
C17 H17 . 0.9300 ?
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
_geom_hbond_publ_flag
O7 H2W O3 1_455 0.83 2.07 2.886(6) 171.9 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N3 Cu1 O1 N4 . . 97.0(4)
N2 Cu1 O1 N4 . . -77.5(4)
N1 Cu1 O1 N4 . . -9.7(7)
O7 Cu1 O1 N4 . . -164.5(4)
N3 Cu1 N1 C10 . . 4.4(5)
O1 Cu1 N1 C10 . . 111.3(6)
N2 Cu1 N1 C10 . . -179.4(5)
O7 Cu1 N1 C10 . . -94.8(5)
N3 Cu1 N1 C11 . . -176.3(4)
O1 Cu1 N1 C11 . . -69.4(7)
N2 Cu1 N1 C11 . . -0.1(3)
O7 Cu1 N1 C11 . . 84.5(4)
N3 Cu1 N2 C1 . . -148.8(13)
O1 Cu1 N2 C1 . . -16.6(5)
N1 Cu1 N2 C1 . . -179.5(5)
O7 Cu1 N2 C1 . . 75.4(5)
N3 Cu1 N2 C12 . . 31.2(15)
O1 Cu1 N2 C12 . . 163.4(4)
N1 Cu1 N2 C12 . . 0.5(3)
O7 Cu1 N2 C12 . . -104.6(4)
O1 Cu1 N3 C13 . . 115.9(5)
N2 Cu1 N3 C13 . . -112.0(14)
N1 Cu1 N3 C13 . . -81.6(5)
O7 Cu1 N3 C13 . . 23.4(5)
O1 Cu1 N3 C17 . . -73.1(5)
N2 Cu1 N3 C17 . . 59.0(15)
N1 Cu1 N3 C17 . . 89.3(5)
O7 Cu1 N3 C17 . . -165.7(5)
Cu1 O1 N4 O3 . . 172.2(4)
Cu1 O1 N4 O2 . . -6.7(6)
C12 N2 C1 C2 . . 0.5(8)
Cu1 N2 C1 C2 . . -179.5(4)
N2 C1 C2 C3 . . -0.1(9)
C1 C2 C3 C4 . . -0.5(9)
C2 C3 C4 C12 . . 0.6(8)
C2 C3 C4 C5 . . -179.5(5)
C12 C4 C5 C6 . . -0.4(8)
C3 C4 C5 C6 . . 179.8(6)
C4 C5 C6 C7 . . 0.5(9)
C5 C6 C7 C11 . . -0.7(8)
C5 C6 C7 C8 . . 179.6(5)
C11 C7 C8 C9 . . 0.3(8)
C6 C7 C8 C9 . . -180.0(5)
C7 C8 C9 C10 . . 0.2(9)
C11 N1 C10 C9 . . 0.6(8)
Cu1 N1 C10 C9 . . 179.8(4)
C8 C9 C10 N1 . . -0.7(9)
C10 N1 C11 C7 . . 0.1(8)
Cu1 N1 C11 C7 . . -179.3(4)
C10 N1 C11 C12 . . 179.1(4)
Cu1 N1 C11 C12 . . -0.3(6)
C8 C7 C11 N1 . . -0.5(8)
C6 C7 C11 N1 . . 179.8(5)
C8 C7 C11 C12 . . -179.5(5)
C6 C7 C11 C12 . . 0.8(8)
C1 N2 C12 C4 . . -0.3(8)
Cu1 N2 C12 C4 . . 179.8(4)
C1 N2 C12 C11 . . 179.1(5)
Cu1 N2 C12 C11 . . -0.9(6)
C3 C4 C12 N2 . . -0.3(8)
C5 C4 C12 N2 . . 179.9(5)
C3 C4 C12 C11 . . -179.7(5)
C5 C4 C12 C11 . . 0.5(8)
N1 C11 C12 N2 . . 0.8(7)
C7 C11 C12 N2 . . 179.9(4)
N1 C11 C12 C4 . . -179.8(4)
C7 C11 C12 C4 . . -0.7(8)
C17 N3 C13 C14 . . 0.6(10)
Cu1 N3 C13 C14 . . 171.9(5)
N3 C13 C14 C15 . . 0.5(11)
C13 C14 C15 C16 . . -0.7(9)
C13 C14 C15 C15 . 2_676 -179.6(7)
C14 C15 C16 C17 . . -0.1(10)
C15 C15 C16 C17 2_676 . 178.7(7)
C13 N3 C17 C16 . . -1.5(11)
Cu1 N3 C17 C16 . . -172.8(6)
C15 C16 C17 N3 . . 1.3(12)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168309274
