#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/82/2208276.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_2208276
loop_
_publ_author_name
'Dong, Gui-Ying'
'Cui, Guang-Hua'
'Lin, Jin'
_publ_section_title
catena-Poly[[aqua(4,4'-dimethyl-2,2'-bipyridine)copper(II)]-μ-fumarato-κ²O,O':κ²O'',O'''-[aqua(4,4'-dimethyl-2,2'-bipyridine)copper(II)]-μ-fumarato-κO:κO']
_journal_coeditor_code           CF2009
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m628
_journal_page_last               m630
_journal_paper_doi               10.1107/S1600536806006477
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C4 H2 O4) (C12 H12 N2) (H2 O)]'
_chemical_formula_moiety         'C16 H16 Cu N2 O5'
_chemical_formula_sum            'C16 H16 Cu N2 O5'
_chemical_formula_weight         379.85
_chemical_name_systematic
;
catena-Poly[[aqua(4,4'-dimethyl-2,2'-bipyridine)copper(II)]-μ-fumarato]
;
_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                93.602(7)
_cell_angle_beta                 104.926(7)
_cell_angle_gamma                104.640(7)
_cell_formula_units_Z            2
_cell_length_a                   7.337(3)
_cell_length_b                   10.767(5)
_cell_length_c                   10.967(5)
_cell_measurement_reflns_used    1020
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      2.6
_cell_volume                     802.3(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.500
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART 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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4286
_diffrn_reflns_theta_full        2.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2901
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0389
_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/[σ²(Fo²)+(0.0593P)²+0.3956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                2597
_reflns_number_total             2901
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cf2009.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      ' P -1'
_cod_database_code               2208276
_cod_database_fobs_code          2208276
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 0.11952(5) 0.25750(3) 0.69299(3) 0.02962(15) Uani d . 1
N N1 0.2400(4) 0.4486(2) 0.7438(2) 0.0291(5) Uani d . 1
N N2 0.1384(3) 0.3075(2) 0.5238(2) 0.0287(5) Uani d . 1
O O1 0.0944(3) 0.2205(2) 0.8598(2) 0.0384(5) Uani d . 1
O O1W 0.4437(4) 0.2295(3) 0.7517(3) 0.0581(7) Uani d D 1
O O2 0.2259(4) 0.0548(2) 0.8624(3) 0.0590(7) Uani d . 1
O O3 -0.0730(3) 0.09078(18) 0.6129(2) 0.0339(5) Uani d . 1
O O4 -0.2717(3) 0.21585(19) 0.6182(2) 0.0410(5) Uani d . 1
C C1 0.1170(5) 0.1119(3) 0.8932(3) 0.0358(7) Uani d . 1
C C2 -0.0062(5) 0.0538(3) 0.9756(3) 0.0350(7) Uani d . 1
H H2B -0.0954 0.0951 0.9932 0.042 Uiso calc R 1
C C3 -0.4098(4) -0.0037(3) 0.5204(3) 0.0356(7) Uani d . 1
H H3A -0.3854 -0.0832 0.5059 0.043 Uiso calc R 1
C C4 -0.2409(4) 0.1102(3) 0.5893(3) 0.0319(6) Uani d . 1
C C5 0.2909(5) 0.5132(3) 0.8608(3) 0.0363(7) Uani d . 1
H H5A 0.2722 0.4668 0.9274 0.044 Uiso calc R 1
C C6 0.3700(5) 0.6453(3) 0.8870(3) 0.0381(7) Uani d . 1
H H6A 0.4042 0.6866 0.9701 0.046 Uiso calc R 1
C C7 0.3986(4) 0.7170(3) 0.7894(3) 0.0343(7) Uani d . 1
C C8 0.3465(4) 0.6489(3) 0.6678(3) 0.0313(6) Uani d . 1
H H8A 0.3640 0.6931 0.5997 0.038 Uiso calc R 1
C C9 0.2690(4) 0.5161(3) 0.6476(3) 0.0269(6) Uani d . 1
C C10 0.2106(4) 0.4348(3) 0.5215(3) 0.0271(6) Uani d . 1
C C11 0.2288(4) 0.4834(3) 0.4102(3) 0.0321(6) Uani d . 1
H H11A 0.2788 0.5720 0.4113 0.039 Uiso calc R 1
C C12 0.1724(4) 0.3999(3) 0.2966(3) 0.0352(7) Uani d . 1
C C13 0.0987(5) 0.2692(3) 0.3008(3) 0.0385(7) Uani d . 1
H H13A 0.0594 0.2103 0.2269 0.046 Uiso calc R 1
C C14 0.0835(4) 0.2261(3) 0.4146(3) 0.0342(7) Uani d . 1
H H14A 0.0336 0.1379 0.4158 0.041 Uiso calc R 1
C C15 0.4810(6) 0.8615(3) 0.8116(4) 0.0524(9) Uani d . 1
H H15A 0.5082 0.8923 0.9003 0.079 Uiso calc R 1
H H15B 0.3874 0.9001 0.7619 0.079 Uiso calc R 1
H H15C 0.6002 0.8848 0.7869 0.079 Uiso calc R 1
C C16 0.1901(5) 0.4510(4) 0.1751(3) 0.0487(9) Uani d . 1
H H16A 0.2442 0.5434 0.1915 0.073 Uiso calc R 1
H H16B 0.0626 0.4294 0.1145 0.073 Uiso calc R 1
H H16C 0.2750 0.4128 0.1414 0.073 Uiso calc R 1
H HW1A 0.525(5) 0.212(4) 0.716(4) 0.068(13) Uiso d D 1
H HW1B 0.411(7) 0.167(3) 0.791(4) 0.092(17) Uiso d D 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_1
_geom_angle
_geom_angle_publ_flag
O1 Cu1 O3 . 90.74(9) yes
O1 Cu1 O4 . 87.34(8) yes
O1 Cu1 N2 . 175.59(9) yes
O3 Cu1 N2 . 91.48(9) yes
O1 Cu1 N1 . 95.77(9) yes
O3 Cu1 N1 . 160.67(9) yes
N2 Cu1 N1 . 80.93(9) yes
O1 Cu1 O1W . 89.45(10) yes
O3 Cu1 O1W . 109.60(10) yes
N2 Cu1 O1W . 93.40(10) yes
N1 Cu1 O1W . 88.70(10) yes
O1W Cu1 O4 . 163.87(9) yes
O3 Cu1 O4 . 54.68(8) yes
O4 Cu1 N1 . 107.37(10) yes
O4 Cu1 N2 . 90.84(8) yes
C5 N1 C9 . 118.4(2) ?
C5 N1 Cu1 . 126.5(2) ?
C9 N1 Cu1 . 115.04(18) ?
C10 N2 C14 . 118.7(2) ?
C10 N2 Cu1 . 115.50(18) ?
C14 N2 Cu1 . 125.8(2) ?
C1 O1 Cu1 . 117.47(19) ?
Cu1 O1W HW1A . 138(3) ?
Cu1 O1W HW1B . 93(3) ?
HW1A O1W HW1B . 106(2) ?
C4 O3 Cu1 . 106.78(18) ?
O2 C1 O1 . 125.9(3) ?
O2 C1 C2 . 119.5(3) ?
O1 C1 C2 . 114.6(3) ?
C2 C2 C1 2_557 122.7(4) ?
C2 C2 H2B 2_557 118.6 ?
C1 C2 H2B . 118.6 ?
C3 C3 C4 2_456 122.9(4) ?
C3 C3 H3A 2_456 118.6 ?
C4 C3 H3A . 118.6 ?
O4 C4 O3 . 124.6(3) ?
O4 C4 C3 . 119.8(3) ?
O3 C4 C3 . 115.6(3) ?
N1 C5 C6 . 122.7(3) ?
N1 C5 H5A . 118.6 ?
C6 C5 H5A . 118.6 ?
C5 C6 C7 . 119.9(3) ?
C5 C6 H6A . 120.1 ?
C7 C6 H6A . 120.1 ?
C6 C7 C8 . 117.0(3) ?
C6 C7 C15 . 122.4(3) ?
C8 C7 C15 . 120.7(3) ?
C9 C8 C7 . 120.5(3) ?
C9 C8 H8A . 119.8 ?
C7 C8 H8A . 119.8 ?
N1 C9 C8 . 121.5(3) ?
N1 C9 C10 . 114.2(2) ?
C8 C9 C10 . 124.3(2) ?
N2 C10 C11 . 121.7(3) ?
N2 C10 C9 . 114.3(2) ?
C11 C10 C9 . 124.0(2) ?
C10 C11 C12 . 120.1(3) ?
C10 C11 H11A . 119.9 ?
C12 C11 H11A . 119.9 ?
C13 C12 C11 . 117.4(3) ?
C13 C12 C16 . 121.8(3) ?
C11 C12 C16 . 120.8(3) ?
C14 C13 C12 . 120.0(3) ?
C14 C13 H13A . 120.0 ?
C12 C13 H13A . 120.0 ?
N2 C14 C13 . 122.1(3) ?
N2 C14 H14A . 118.9 ?
C13 C14 H14A . 118.9 ?
C7 C15 H15A . 109.5 ?
C7 C15 H15B . 109.5 ?
H15A C15 H15B . 109.5 ?
C7 C15 H15C . 109.5 ?
H15A C15 H15C . 109.5 ?
H15B C15 H15C . 109.5 ?
C12 C16 H16A . 109.5 ?
C12 C16 H16B . 109.5 ?
H16A C16 H16B . 109.5 ?
C12 C16 H16C . 109.5 ?
H16A C16 H16C . 109.5 ?
H16B C16 H16C . 109.5 ?
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 . 1.941(2) yes
Cu1 O3 . 1.967(2) yes
Cu1 N2 . 1.993(2) yes
Cu1 N1 . 2.002(2) yes
Cu1 O1W . 2.400(3) yes
Cu1 O4 . 2.684(3) yes
N1 C5 . 1.334(4) ?
N1 C9 . 1.348(3) ?
N2 C10 . 1.343(4) ?
N2 C14 . 1.344(4) ?
O1 C1 . 1.284(4) ?
O1W HW1A . 0.842(10) ?
O1W HW1B . 0.845(10) ?
O2 C1 . 1.221(4) ?
O3 C4 . 1.265(4) ?
O4 C4 . 1.253(4) ?
C1 C2 . 1.494(4) ?
C2 C2 2_557 1.321(6) ?
C2 H2B . 0.930 ?
C3 C3 2_456 1.309(6) ?
C3 C4 . 1.498(4) ?
C3 H3A . 0.930 ?
C5 C6 . 1.375(4) ?
C5 H5A . 0.930 ?
C6 C7 . 1.387(4) ?
C6 H6A . 0.930 ?
C7 C8 . 1.391(4) ?
C7 C15 . 1.499(4) ?
C8 C9 . 1.379(4) ?
C8 H8A . 0.930 ?
C9 C10 . 1.488(4) ?
C10 C11 . 1.382(4) ?
C11 C12 . 1.392(4) ?
C11 H11A . 0.930 ?
C12 C13 . 1.383(4) ?
C12 C16 . 1.497(4) ?
C13 C14 . 1.379(4) ?
C13 H13A . 0.930 ?
C14 H14A . 0.930 ?
C15 H15A . 0.960 ?
C15 H15B . 0.960 ?
C15 H15C . 0.960 ?
C16 H16A . 0.960 ?
C16 H16B . 0.960 ?
C16 H16C . 0.960 ?
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
O1W HW1A O4 1655 0.84(4) 2.04(4) 2.869(4) 166(4)
O1W HW1B O2 1555 0.84(4) 1.94(4) 2.708(4) 152(5)
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
O1 Cu1 N1 C5 . . 4.2(3)
O3 Cu1 N1 C5 . . 113.3(3)
N2 Cu1 N1 C5 . . -178.7(3)
O1W Cu1 N1 C5 . . -85.1(3)
O1 Cu1 N1 C9 . . -175.2(2)
O3 Cu1 N1 C9 . . -66.1(3)
N2 Cu1 N1 C9 . . 1.9(2)
O1W Cu1 N1 C9 . . 95.5(2)
O3 Cu1 N2 C10 . . 160.3(2)
N1 Cu1 N2 C10 . . -1.9(2)
O1W Cu1 N2 C10 . . -90.0(2)
O3 Cu1 N2 C14 . . -18.8(2)
N1 Cu1 N2 C14 . . 179.1(3)
O1W Cu1 N2 C14 . . 90.9(2)
O3 Cu1 O1 C1 . . 52.5(2)
N1 Cu1 O1 C1 . . -145.7(2)
O1W Cu1 O1 C1 . . -57.0(2)
O1 Cu1 O3 C4 . . 87.50(19)
N2 Cu1 O3 C4 . . -88.69(19)
N1 Cu1 O3 C4 . . -22.4(4)
O1W Cu1 O3 C4 . . 177.18(18)
Cu1 O1 C1 O2 . . 32.4(5)
Cu1 O1 C1 C2 . . -146.7(2)
O2 C1 C2 C2 . 2_557 4.6(6)
O1 C1 C2 C2 . 2_557 -176.2(4)
Cu1 O3 C4 O4 . . -2.7(3)
Cu1 O3 C4 C3 . . 176.5(2)
C3 C3 C4 O4 2_456 . 5.2(6)
C3 C3 C4 O3 2_456 . -174.0(4)
C9 N1 C5 C6 . . 0.6(5)
Cu1 N1 C5 C6 . . -178.8(2)
N1 C5 C6 C7 . . 0.3(5)
C5 C6 C7 C8 . . -0.8(5)
C5 C6 C7 C15 . . 179.0(3)
C6 C7 C8 C9 . . 0.4(4)
C15 C7 C8 C9 . . -179.4(3)
C5 N1 C9 C8 . . -1.0(4)
Cu1 N1 C9 C8 . . 178.5(2)
C5 N1 C9 C10 . . 179.0(2)
Cu1 N1 C9 C10 . . -1.6(3)
C7 C8 C9 N1 . . 0.5(4)
C7 C8 C9 C10 . . -179.5(3)
C14 N2 C10 C11 . . 0.2(4)
Cu1 N2 C10 C11 . . -178.9(2)
C14 N2 C10 C9 . . -179.3(2)
Cu1 N2 C10 C9 . . 1.6(3)
N1 C9 C10 N2 . . 0.0(4)
C8 C9 C10 N2 . . 180.0(3)
N1 C9 C10 C11 . . -179.5(3)
C8 C9 C10 C11 . . 0.5(5)
N2 C10 C11 C12 . . -0.2(4)
C9 C10 C11 C12 . . 179.2(3)
C10 C11 C12 C13 . . 0.1(4)
C10 C11 C12 C16 . . 179.7(3)
C11 C12 C13 C14 . . 0.0(5)
C16 C12 C13 C14 . . -179.5(3)
C10 N2 C14 C13 . . -0.1(4)
Cu1 N2 C14 C13 . . 178.9(2)
C12 C13 C14 N2 . . 0.0(5)
