#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/75/2207584.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_2207584
loop_
_publ_author_name
'Miao, Xiao-He'
'Xiao, Hong-Ping'
'Zhu, Long-Guan'
_publ_section_title
;catena-Poly[[[aqua(2,2'-bipyridine)copper(II)]-μ-3-sulfonatobenzoato]
 monohydrate]
;
_journal_coeditor_code           KP6068
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2561
_journal_page_last               m2563
_journal_paper_doi               10.1107/S1600536805036184
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C7 H4 O5 S) (C10 H8 N2) (H2 O)], H2 O'
_chemical_formula_moiety         'C17 H14 Cu N2 O6 S, H2 O'
_chemical_formula_sum            'C17 H16 Cu N2 O7 S'
_chemical_formula_weight         455.92
_chemical_name_systematic
;
catena-Poly[[[aqua(2,2'-bipyridine)copper(II)]-μ-3-sulfonatobenzoato]
monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.0940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5843(5)
_cell_length_b                   17.8784(9)
_cell_length_c                   10.6912(6)
_cell_measurement_reflns_used    4969
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      2.2
_cell_volume                     1829.29(17)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.020
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9836
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3402
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.032
_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)+(0.0469P)²+0.7756P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.083
_refine_ls_wR_factor_ref         0.085
_reflns_number_gt                3069
_reflns_number_total             3402
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            kp6068.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207584
_cod_database_fobs_code          2207584
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_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_type_symbol
Cu1 0.56301(3) 0.832834(15) 0.66350(3) 0.03496(11) Uani d . 1 Cu
S1 1.36977(5) 0.86929(3) 0.93176(5) 0.03501(15) Uani d . 1 S
N1 0.4979(2) 0.72707(11) 0.64007(17) 0.0367(4) Uani d . 1 N
N2 0.3723(2) 0.85285(11) 0.58447(18) 0.0379(4) Uani d . 1 N
O1 0.74982(16) 0.80106(9) 0.72584(16) 0.0415(4) Uani d . 1 O
O2 0.8715(2) 0.90663(12) 0.7065(3) 0.0775(7) Uani d . 1 O
O3 1.3950(2) 0.85464(12) 1.06382(16) 0.0587(5) Uani d . 1 O
O4 1.33012(18) 0.94542(10) 0.9035(2) 0.0609(5) Uani d . 1 O
O5 1.48650(17) 0.84350(10) 0.86174(16) 0.0444(4) Uani d . 1 O
O6 0.62155(17) 0.93645(9) 0.63843(17) 0.0448(4) Uani d D 1 O
O7 0.4952(3) 1.03623(11) 0.77158(19) 0.0635(5) Uani d D 1 O
C1 0.5734(3) 0.66601(14) 0.6667(2) 0.0454(6) Uani d . 1 C
H1 0.6654 0.6713 0.6978 0.054 Uiso calc R 1 H
C2 0.5189(3) 0.59512(16) 0.6495(3) 0.0572(7) Uani d . 1 C
H2 0.5732 0.5531 0.6686 0.069 Uiso calc R 1 H
C3 0.3829(3) 0.58757(16) 0.6035(3) 0.0596(7) Uani d . 1 C
H3 0.3441 0.5402 0.5919 0.072 Uiso calc R 1 H
C4 0.3045(3) 0.65030(16) 0.5748(3) 0.0514(7) Uani d . 1 C
H4 0.2125 0.6459 0.5435 0.062 Uiso calc R 1 H
C5 0.3645(2) 0.72007(13) 0.5932(2) 0.0371(5) Uani d . 1 C
C6 0.2936(2) 0.79103(14) 0.5629(2) 0.0370(5) Uani d . 1 C
C7 0.1574(3) 0.79643(16) 0.5127(2) 0.0485(6) Uani d . 1 C
H7 0.1039 0.7537 0.4978 0.058 Uiso calc R 1 H
C8 0.1028(3) 0.86635(18) 0.4851(3) 0.0558(7) Uani d . 1 C
H8 0.0116 0.8710 0.4516 0.067 Uiso calc R 1 H
C9 0.1833(3) 0.92886(17) 0.5073(3) 0.0554(7) Uani d . 1 C
H9 0.1476 0.9763 0.4895 0.066 Uiso calc R 1 H
C10 0.3182(3) 0.91991(15) 0.5565(3) 0.0492(6) Uani d . 1 C
H10 0.3734 0.9621 0.5706 0.059 Uiso calc R 1 H
C11 0.8603(2) 0.84039(14) 0.7388(2) 0.0408(5) Uani d . 1 C
C12 0.9889(2) 0.80234(13) 0.7955(2) 0.0353(5) Uani d . 1 C
C13 1.1043(2) 0.84650(13) 0.8305(2) 0.0357(5) Uani d . 1 C
H13 1.1006 0.8980 0.8187 0.043 Uiso calc R 1 H
C14 1.2240(2) 0.81361(13) 0.8827(2) 0.0330(5) Uani d . 1 C
C15 1.2310(2) 0.73644(13) 0.8995(2) 0.0405(5) Uani d . 1 C
H15 1.3118 0.7145 0.9349 0.049 Uiso calc R 1 H
C16 1.1168(3) 0.69248(14) 0.8632(2) 0.0438(6) Uani d . 1 C
H16 1.1212 0.6408 0.8728 0.053 Uiso calc R 1 H
C17 0.9960(2) 0.72586(13) 0.8124(2) 0.0391(5) Uani d . 1 C
H17 0.9189 0.6964 0.7894 0.047 Uiso calc R 1 H
H6A 0.7085(14) 0.9290(17) 0.660(3) 0.080 Uiso d D 1 H
H6B 0.596(3) 0.9723(13) 0.682(3) 0.080 Uiso d D 1 H
H7A 0.543(3) 1.0675(15) 0.817(2) 0.080 Uiso d D 1 H
H7B 0.432(2) 1.0203(13) 0.820(2) 0.080 Uiso d D 1 H
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'
S S 0.1246 0.1234 '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
O1 Cu1 O5 1_455 92.39(6) yes
O6 Cu1 O1 . 93.30(7) yes
O1 Cu1 N1 . 92.39(8) yes
O1 Cu1 N2 . 172.09(7) yes
O6 Cu1 O5 1_455 99.01(7) yes
N1 Cu1 O5 1_455 94.66(7) yes
N2 Cu1 O5 1_455 92.58(7) yes
O6 Cu1 N1 . 164.95(8) yes
O6 Cu1 N2 . 92.00(8) yes
N1 Cu1 N2 . 81.07(8) yes
O4 S1 O3 . 113.90(13) yes
O4 S1 O5 . 113.14(11) yes
O3 S1 O5 . 110.68(12) yes
O4 S1 C14 . 105.89(11) no
O3 S1 C14 . 105.99(11) no
O5 S1 C14 . 106.60(10) no
C1 N1 C5 . 119.7(2) no
C1 N1 Cu1 . 125.78(17) no
C5 N1 Cu1 . 114.55(16) no
C10 N2 C6 . 119.4(2) no
C10 N2 Cu1 . 126.14(17) no
C6 N2 Cu1 . 114.46(16) no
C11 O1 Cu1 . 128.04(16) no
S1 O5 Cu1 1_655 142.87(11) no
Cu1 O6 H6A . 96(2) no
Cu1 O6 H6B . 124(2) no
H6A O6 H6B . 106.0(15) no
H7A O7 H7B . 104.1(14) no
N1 C1 C2 . 121.8(3) no
N1 C1 H1 . 119.1 no
C2 C1 H1 . 119.1 no
C3 C2 C1 . 118.9(3) no
C3 C2 H2 . 120.5 no
C1 C2 H2 . 120.5 no
C2 C3 C4 . 119.7(3) no
C2 C3 H3 . 120.1 no
C4 C3 H3 . 120.1 no
C3 C4 C5 . 119.1(3) no
C3 C4 H4 . 120.5 no
C5 C4 H4 . 120.5 no
N1 C5 C4 . 120.9(2) no
N1 C5 C6 . 114.8(2) no
C4 C5 C6 . 124.4(2) no
N2 C6 C7 . 120.9(2) no
N2 C6 C5 . 114.9(2) no
C7 C6 C5 . 124.1(2) no
C8 C7 C6 . 118.9(2) no
C8 C7 H7 . 120.5 no
C6 C7 H7 . 120.5 no
C9 C8 C7 . 119.9(3) no
C9 C8 H8 . 120.1 no
C7 C8 H8 . 120.1 no
C8 C9 C10 . 118.6(3) no
C8 C9 H9 . 120.7 no
C10 C9 H9 . 120.7 no
N2 C10 C9 . 122.4(2) no
N2 C10 H10 . 118.8 no
C9 C10 H10 . 118.8 no
O2 C11 O1 . 125.5(2) no
O2 C11 C12 . 117.5(2) no
O1 C11 C12 . 116.9(2) no
C17 C12 C13 . 119.6(2) no
C17 C12 C11 . 122.2(2) no
C13 C12 C11 . 118.2(2) no
C14 C13 C12 . 119.8(2) no
C14 C13 H13 . 120.1 no
C12 C13 H13 . 120.1 no
C13 C14 C15 . 120.5(2) no
C13 C14 S1 . 120.36(17) no
C15 C14 S1 . 119.14(17) no
C16 C15 C14 . 119.6(2) no
C16 C15 H15 . 120.2 no
C14 C15 H15 . 120.2 no
C15 C16 C17 . 119.7(2) no
C15 C16 H16 . 120.1 no
C17 C16 H16 . 120.1 no
C12 C17 C16 . 120.8(2) no
C12 C17 H17 . 119.6 no
C16 C17 H17 . 119.6 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 . 1.9606(16) yes
Cu1 O5 1_455 2.2877(17) yes
Cu1 O6 . 1.9582(17) yes
Cu1 N1 . 2.0027(19) yes
Cu1 N2 . 2.0044(19) yes
S1 O3 . 1.4434(19) yes
S1 O4 . 1.4409(19) yes
S1 O5 . 1.4543(17) yes
S1 C14 . 1.772(2) no
N1 C1 . 1.332(3) no
N1 C5 . 1.353(3) no
N2 C10 . 1.334(3) no
N2 C6 . 1.351(3) no
O1 C11 . 1.273(3) no
O2 C11 . 1.240(3) no
O5 Cu1 1_655 2.2877(17) no
O6 H6A . 0.863(10) no
O6 H6B . 0.84(3) no
O7 H7A . 0.86(3) no
O7 H7B . 0.87(2) no
C1 C2 . 1.380(4) no
C1 H1 . 0.9300 no
C2 C3 . 1.374(4) no
C2 H2 . 0.9300 no
C3 C4 . 1.375(4) no
C3 H3 . 0.9300 no
C4 C5 . 1.383(3) no
C4 H4 . 0.9300 no
C5 C6 . 1.467(3) no
C6 C7 . 1.387(3) no
C7 C8 . 1.381(4) no
C7 H7 . 0.9300 no
C8 C9 . 1.371(4) no
C8 H8 . 0.9300 no
C9 C10 . 1.378(4) no
C9 H9 . 0.9300 no
C10 H10 . 0.9300 no
C11 C12 . 1.506(3) no
C12 C17 . 1.380(3) no
C12 C13 . 1.393(3) no
C13 C14 . 1.380(3) no
C13 H13 . 0.9300 no
C14 C15 . 1.392(3) no
C15 C16 . 1.386(3) no
C15 H15 . 0.9300 no
C16 C17 . 1.387(3) no
C16 H16 . 0.9300 no
C17 H17 . 0.9300 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
_geom_hbond_publ_flag
O7 H7A O3 3_777 0.86(3) 1.960(13) 2.795(3) 165(3) yes
O7 H7B O4 1_455 0.87(2) 1.905(15) 2.714(3) 154(2) yes
O6 H6A O2 . 0.863(10) 1.663(10) 2.523(2) 174(3) yes
O6 H6B O7 . 0.84(3) 1.81(3) 2.620(3) 164(3) 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
_geom_torsion_publ_flag
O6 Cu1 N1 C1 . . 113.3(3) no
O1 Cu1 N1 C1 . . 1.2(2) no
N2 Cu1 N1 C1 . . 176.7(2) no
O5 Cu1 N1 C1 1_455 . -91.42(19) no
O6 Cu1 N1 C5 . . -66.9(3) no
O1 Cu1 N1 C5 . . -179.08(15) no
N2 Cu1 N1 C5 . . -3.56(15) no
O5 Cu1 N1 C5 1_455 . 88.32(15) no
O6 Cu1 N2 C10 . . -11.5(2) no
N1 Cu1 N2 C10 . . -178.1(2) no
O5 Cu1 N2 C10 1_455 . 87.6(2) no
O6 Cu1 N2 C6 . . 170.63(16) no
N1 Cu1 N2 C6 . . 4.06(15) no
O5 Cu1 N2 C6 1_455 . -90.26(16) no
O6 Cu1 O1 C11 . . -0.6(2) no
N1 Cu1 O1 C11 . . 165.4(2) no
O5 Cu1 O1 C11 1_455 . -99.8(2) no
O4 S1 O5 Cu1 . 1_655 -52.9(2) no
O3 S1 O5 Cu1 . 1_655 177.90(16) no
C14 S1 O5 Cu1 . 1_655 63.1(2) no
C5 N1 C1 C2 . . -0.9(4) no
Cu1 N1 C1 C2 . . 178.86(19) no
N1 C1 C2 C3 . . 0.0(4) no
C1 C2 C3 C4 . . 0.5(4) no
C2 C3 C4 C5 . . -0.1(4) no
C1 N1 C5 C4 . . 1.3(3) no
Cu1 N1 C5 C4 . . -178.50(18) no
C1 N1 C5 C6 . . -177.7(2) no
Cu1 N1 C5 C6 . . 2.5(2) no
C3 C4 C5 N1 . . -0.8(4) no
C3 C4 C5 C6 . . 178.1(2) no
C10 N2 C6 C7 . . -0.3(3) no
Cu1 N2 C6 C7 . . 177.70(17) no
C10 N2 C6 C5 . . 178.1(2) no
Cu1 N2 C6 C5 . . -3.9(2) no
N1 C5 C6 N2 . . 0.9(3) no
C4 C5 C6 N2 . . -178.1(2) no
N1 C5 C6 C7 . . 179.3(2) no
C4 C5 C6 C7 . . 0.3(4) no
N2 C6 C7 C8 . . -0.2(4) no
C5 C6 C7 C8 . . -178.4(2) no
C6 C7 C8 C9 . . 0.2(4) no
C7 C8 C9 C10 . . 0.3(4) no
C6 N2 C10 C9 . . 0.8(4) no
Cu1 N2 C10 C9 . . -177.0(2) no
C8 C9 C10 N2 . . -0.8(4) no
Cu1 O1 C11 O2 . . -4.6(4) no
Cu1 O1 C11 C12 . . 176.91(14) no
O2 C11 C12 C17 . . -167.2(3) no
O1 C11 C12 C17 . . 11.4(3) no
O2 C11 C12 C13 . . 12.1(4) no
O1 C11 C12 C13 . . -169.3(2) no
C17 C12 C13 C14 . . -0.6(3) no
C11 C12 C13 C14 . . -180.0(2) no
C12 C13 C14 C15 . . 0.7(3) no
C12 C13 C14 S1 . . -178.18(17) no
O4 S1 C14 C13 . . -0.5(2) no
O3 S1 C14 C13 . . 120.8(2) no
O5 S1 C14 C13 . . -121.21(19) no
O4 S1 C14 C15 . . -179.34(19) no
O3 S1 C14 C15 . . -58.0(2) no
O5 S1 C14 C15 . . 59.9(2) no
C13 C14 C15 C16 . . 0.2(3) no
S1 C14 C15 C16 . . 179.04(18) no
C14 C15 C16 C17 . . -1.1(4) no
C13 C12 C17 C16 . . -0.3(3) no
C11 C12 C17 C16 . . 179.0(2) no
C15 C16 C17 C12 . . 1.1(4) no
