#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/32/2213267.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_2213267
loop_
_publ_author_name
'Lin, Xu-Cong'
'Yin, Hua'
'Lin, Yun'
_publ_section_title
;
 catena-Poly[[[diaquadinitratocopper(II)]-μ-4,4'-bipyridine]
 hemihydrate]
;
_journal_coeditor_code           CV2233
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1467
_journal_page_last               m1468
_journal_paper_doi               10.1107/S1600536807019551
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C10 H8 N2) (N O3)2 (H2 O)2], 0.5H2 O'
_chemical_formula_moiety         'C10 H12 Cu N4 O8, 0.5(H2 O)'
_chemical_formula_sum            'C10 H13 Cu N4 O8.5'
_chemical_formula_weight         387.78
_chemical_name_systematic
;
catena-Poly[[[diaquadinitratocopper(II)]-μ-4,4'-bipyridine] hemihydrate]
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.014(7)
_cell_length_b                   18.533(8)
_cell_length_c                   7.411(3)
_cell_measurement_reflns_used    9004
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      3.39
_cell_volume                     1650.1(14)
_computing_cell_refinement       TEXRAY
_computing_data_collection
'TEXRAY (Molecular Structure Corporation, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEX (McArdle,1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Weissenberg IP'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotor target'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14611
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(TEXRAY; Molecular Structure Corporation, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1892
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0487
_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)+(0.0874P)²+0.4871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                1281
_reflns_number_total             1892
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv2233.cif
_cod_data_source_block           I
_cod_database_code               2213267
_cod_database_fobs_code          2213267
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
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 0.0000 0.5000 0.0000 0.0295(2) Uani d S 1
O O1 -0.1229(2) 0.54296(15) 0.1421(3) 0.0432(6) Uani d D 1
H H01A -0.126(4) 0.543(2) 0.251(3) 0.056(12) Uiso d D 1
H H01B -0.184(2) 0.546(2) 0.095(6) 0.064(14) Uiso d D 1
O O2 0.1102(2) 0.44599(15) 0.2366(3) 0.0539(7) Uani d . 1
O O3 -0.0023(3) 0.4179(3) 0.4510(7) 0.0966(16) Uani d . 1
O O4 0.1711(3) 0.43196(19) 0.5051(3) 0.0585(8) Uani d . 1
N N1 0.0885(2) 0.59087(14) 0.0366(4) 0.0336(6) Uani d . 1
N N2 0.0904(3) 0.43241(17) 0.3962(4) 0.0439(7) Uani d . 1
C C1 0.0439(3) 0.65525(19) 0.0012(5) 0.0394(8) Uani d . 1
H H1A -0.0310 0.6574 -0.0299 0.047 Uiso calc R 1
C C2 0.1038(3) 0.71886(17) 0.0087(5) 0.0402(8) Uani d . 1
H H2A 0.0693 0.7626 -0.0173 0.048 Uiso calc R 1
C C3 0.2153(3) 0.71715(15) 0.0551(5) 0.0323(7) Uani d . 1
C C4 0.2612(3) 0.64983(16) 0.0930(5) 0.0394(8) Uani d . 1
H H4A 0.3359 0.6460 0.1241 0.047 Uiso calc R 1
C C5 0.1958(3) 0.58901(17) 0.0842(5) 0.0394(8) Uani d . 1
H H5A 0.2276 0.5447 0.1126 0.047 Uiso calc R 1
O O1WB 0.7500 0.7500 0.352(6) 0.190(16) Uiso d SP 0.25
O O1WA 0.7500 0.7500 0.155(5) 0.162(13) Uiso d SP 0.25
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0220(3) 0.0297(3) 0.0369(4) -0.00525(18) -0.0001(2) -0.0010(2)
O1 0.0279(14) 0.0664(16) 0.0353(14) 0.0009(11) -0.0004(10) -0.0099(13)
O2 0.0491(17) 0.0749(18) 0.0377(13) 0.0021(13) -0.0044(11) 0.0083(13)
O3 0.042(2) 0.157(5) 0.091(2) -0.038(2) 0.0125(18) 0.002(3)
O4 0.0395(16) 0.097(2) 0.0391(14) -0.0062(15) -0.0082(11) -0.0008(13)
N1 0.0235(14) 0.0323(13) 0.0450(14) -0.0042(11) -0.0034(11) -0.0006(12)
N2 0.0322(17) 0.0560(17) 0.0436(16) -0.0112(13) 0.0000(13) 0.0010(14)
C1 0.0242(17) 0.0363(17) 0.058(2) -0.0018(14) -0.0050(14) 0.0036(14)
C2 0.0237(17) 0.0309(16) 0.066(2) 0.0008(12) -0.0041(15) 0.0045(14)
C3 0.0241(16) 0.0288(14) 0.0441(16) -0.0034(12) -0.0008(13) 0.0003(13)
C4 0.0246(16) 0.0333(14) 0.060(2) -0.0012(13) -0.0104(15) -0.0006(16)
C5 0.0282(17) 0.0314(14) 0.059(2) 0.0002(13) -0.0109(15) 0.0019(15)
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_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 O1 5_565 . 180.0 no
O1 Cu1 N1 5_565 5_565 89.21(12) no
O1 Cu1 N1 . 5_565 90.79(12) yes
O1 Cu1 N1 5_565 . 90.79(12) no
O1 Cu1 N1 . . 89.21(12) yes
N1 Cu1 N1 5_565 . 180.00(8) no
O1 Cu1 O2 5_565 . 79.09(10) yes
O1 Cu1 O2 . . 100.91(10) yes
N1 Cu1 O2 5_565 . 92.33(10) yes
N1 Cu1 O2 . . 87.67(10) yes
O1 Cu1 O2 5_565 5_565 100.91(10) no
O1 Cu1 O2 . 5_565 79.09(10) no
N1 Cu1 O2 5_565 5_565 87.67(10) no
N1 Cu1 O2 . 5_565 92.33(10) no
O2 Cu1 O2 . 5_565 180.0 no
Cu1 O1 H01A . . 125(3) no
Cu1 O1 H01B . . 118(3) no
H01A O1 H01B . . 113(5) no
N2 O2 Cu1 . . 132.5(2) no
C1 N1 C5 . . 117.5(3) no
C1 N1 Cu1 . . 120.7(2) no
C5 N1 Cu1 . . 121.6(2) no
O3 N2 O2 . . 122.8(4) no
O3 N2 O4 . . 119.3(4) no
O2 N2 O4 . . 117.9(3) no
N1 C1 C2 . . 123.1(3) no
N1 C1 H1A . . 118.5 no
C2 C1 H1A . . 118.5 no
C1 C2 C3 . . 119.6(3) no
C1 C2 H2A . . 120.2 no
C3 C2 H2A . . 120.2 no
C2 C3 C4 . . 117.0(3) no
C2 C3 C3 . 2_565 121.9(3) no
C4 C3 C3 . 2_565 121.0(4) no
C5 C4 C3 . . 119.9(3) no
C5 C4 H4A . . 120.1 no
C3 C4 H4A . . 120.1 no
N1 C5 C4 . . 122.8(3) no
N1 C5 H5A . . 118.6 no
C4 C5 H5A . . 118.6 no
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 O1 5_565 1.981(3) no
Cu1 O1 . 1.981(3) yes
Cu1 N1 5_565 2.010(3) no
Cu1 N1 . 2.010(3) yes
Cu1 O2 . 2.414(3) yes
Cu1 O2 5_565 2.414(3) no
O1 H01A . 0.805(19) no
O1 H01B . 0.812(19) no
O2 N2 . 1.232(4) yes
O3 N2 . 1.216(4) yes
O4 N2 . 1.261(4) yes
N1 C1 . 1.334(4) no
N1 C5 . 1.336(4) no
C1 C2 . 1.382(5) no
C1 H1A . 0.9300 no
C2 C3 . 1.383(5) no
C2 H2A . 0.9300 no
C3 C4 . 1.393(4) no
C3 C3 2_565 1.477(6) no
C4 C5 . 1.376(4) no
C4 H4A . 0.9300 no
C5 H5A . 0.9300 no
O1WB O1WA . 1.46(6) no
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
O1 H01B O4 4_465 0.812(19) 1.94(2) 2.744(4) 171(5)
O1 H01A O4 5_566 0.805(19) 1.94(2) 2.718(4) 161(4)
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
_geom_torsion_publ_flag
O1 Cu1 O2 N2 5_565 . -165.3(3) no
O1 Cu1 O2 N2 . . 14.7(3) no
N1 Cu1 O2 N2 5_565 . -76.6(3) no
N1 Cu1 O2 N2 . . 103.4(3) no
O2 Cu1 O2 N2 5_565 . 11E1(7) no
O1 Cu1 N1 C1 5_565 . 129.5(3) no
O1 Cu1 N1 C1 . . -50.5(3) no
N1 Cu1 N1 C1 5_565 . 43.7(6) no
O2 Cu1 N1 C1 . . -151.4(3) no
O2 Cu1 N1 C1 5_565 . 28.6(3) no
O1 Cu1 N1 C5 5_565 . -45.6(3) no
O1 Cu1 N1 C5 . . 134.4(3) no
N1 Cu1 N1 C5 5_565 . -131.4(3) no
O2 Cu1 N1 C5 . . 33.5(3) no
O2 Cu1 N1 C5 5_565 . -146.5(3) no
Cu1 O2 N2 O3 . . 30.3(6) no
Cu1 O2 N2 O4 . . -151.6(3) no
C5 N1 C1 C2 . . 1.1(5) no
Cu1 N1 C1 C2 . . -174.1(3) no
N1 C1 C2 C3 . . -0.1(5) no
C1 C2 C3 C4 . . -0.3(5) no
C1 C2 C3 C3 . 2_565 176.4(3) no
C2 C3 C4 C5 . . -0.3(5) no
C3 C3 C4 C5 2_565 . -177.1(3) no
C1 N1 C5 C4 . . -1.8(5) no
Cu1 N1 C5 C4 . . 173.5(3) no
C3 C4 C5 N1 . . 1.4(6) no
