#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/60/2236077.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_2236077
loop_
_publ_author_name
'Xia, Qiao-Hua'
'Guo, Zhong-Fu'
'Liu, Li'
'Wang, Zhi-kun'
'Li, Bing'
_publ_section_title
;
 catena-Poly[[[diaquacopper(II)]-μ-quinoline-2,3-dicarboxylato-κ³N,O²:O³]
 monohydrate]
;
_journal_coeditor_code           BH2454
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1395
_journal_paper_doi               10.1107/S1600536812043206
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C11 H5 N O4) (H2 O)2], H2 O'
_chemical_formula_moiety         'C11 H11 Cu N O7'
_chemical_formula_sum            'C11 H11 Cu N O7'
_chemical_formula_weight         332.76
_chemical_name_systematic
;
catena-Poly[[[diaquacopper(II)]-μ-quinoline-2,3-dicarboxylato-
κ³N,O²:O³] monohydrate]
;
_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                104.74(3)
_cell_angle_beta                 91.19(3)
_cell_angle_gamma                116.03(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0284(14)
_cell_length_b                   7.5836(15)
_cell_length_c                   13.276(3)
_cell_measurement_reflns_used    5355
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     607.7(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5813
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.830
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.737
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2696
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0370
_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)+(0.0501P)²+0.4308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                2382
_reflns_number_total             2696
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bh2454.cif
_cod_data_source_block           I
_cod_original_cell_volume        607.7(2)
_cod_database_code               2236077
_cod_database_fobs_code          2236077
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
_atom_site_symmetry_multiplicity
Cu Cu 0.30340(5) 0.43833(4) 0.17117(2) 0.02367(13) Uani d U 1 1
O O1 0.2017(5) 0.8429(3) 0.07483(18) 0.0454(6) Uani d . 1 1
O O2 0.3062(4) 0.6111(3) 0.08503(16) 0.0323(5) Uani d . 1 1
O O3 -0.0584(3) 1.0076(3) 0.20096(18) 0.0351(5) Uani d . 1 1
O O4 0.2863(3) 1.2456(3) 0.24768(16) 0.0279(4) Uani d . 1 1
O OW1 0.6719(4) 0.5956(4) 0.2208(2) 0.0448(6) Uani d D 1 1
H H1 0.723(7) 0.518(5) 0.198(4) 0.067 Uiso d D 1 1
H H2 0.733(7) 0.701(4) 0.205(4) 0.067 Uiso d D 1 1
O OW2 0.2962(5) 0.2398(4) 0.0373(2) 0.0465(6) Uani d DU 1 1
H H3 0.292(7) 0.126(5) 0.042(4) 0.070 Uiso d D 1 1
H H4 0.406(6) 0.284(6) 0.003(4) 0.070 Uiso d D 1 1
O OW3 -0.1618(5) 0.3035(4) 0.1425(2) 0.0516(7) Uani d D 1 1
H H5 -0.185(8) 0.265(7) 0.0779(15) 0.077 Uiso d D 1 1
H H6 -0.140(8) 0.226(6) 0.166(3) 0.077 Uiso d D 1 1
N N 0.2639(3) 0.6617(3) 0.28625(17) 0.0193(4) Uani d . 1 1
C C1 0.1293(4) 1.0719(4) 0.2397(2) 0.0229(5) Uani d . 1 1
C C2 0.1836(4) 0.9435(4) 0.2947(2) 0.0195(5) Uani d . 1 1
C C3 0.1917(4) 0.9836(4) 0.4014(2) 0.0216(5) Uani d . 1 1
H H3A 0.1706 1.0930 0.4396 0.026 Uiso calc R 1 1
C C4 0.2314(4) 0.8615(4) 0.4539(2) 0.0208(5) Uani d . 1 1
C C5 0.2409(4) 0.8966(4) 0.5644(2) 0.0259(6) Uani d . 1 1
H H5A 0.2254 1.0074 0.6055 0.031 Uiso calc R 1 1
C C6 0.2726(5) 0.7685(5) 0.6109(2) 0.0306(6) Uani d . 1 1
H H6A 0.2771 0.7918 0.6833 0.037 Uiso calc R 1 1
C C7 0.2985(5) 0.6019(5) 0.5502(2) 0.0312(6) Uani d . 1 1
H H7A 0.3172 0.5143 0.5827 0.037 Uiso calc R 1 1
C C8 0.2966(5) 0.5668(4) 0.4442(2) 0.0277(6) Uani d . 1 1
H H8A 0.3183 0.4581 0.4056 0.033 Uiso calc R 1 1
C C9 0.2620(4) 0.6941(4) 0.3922(2) 0.0200(5) Uani d . 1 1
C C10 0.2271(4) 0.7826(4) 0.2399(2) 0.0201(5) Uani d . 1 1
C C11 0.2456(5) 0.7447(4) 0.1240(2) 0.0255(6) Uani d . 1 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'
Cu Cu 0.3201 1.2651 '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'
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
O2 Cu O4 . 1_545 175.29(9)
O2 Cu OW2 . . 86.24(10)
O4 Cu OW2 1_545 . 89.79(10)
O2 Cu N . . 81.69(8)
O4 Cu N 1_545 . 101.87(8)
OW2 Cu N . . 165.40(10)
O2 Cu OW1 . . 95.74(10)
O4 Cu OW1 1_545 . 87.18(9)
OW2 Cu OW1 . . 95.84(12)
N Cu OW1 . . 93.51(10)
C11 O2 Cu . . 116.02(17)
Cu OW2 H3 . . 117(3)
Cu OW2 H4 . . 116(3)
H3 OW2 H4 . . 101(2)
C10 N C9 . . 119.2(2)
C10 N Cu . . 108.84(17)
C9 N Cu . . 131.95(17)
Cu OW1 H1 . . 112(3)
Cu OW1 H2 . . 113(3)
H1 OW1 H2 . . 111(3)
N C9 C8 . . 120.9(2)
N C9 C4 . . 120.7(2)
C8 C9 C4 . . 118.4(2)
C3 C4 C5 . . 122.9(2)
C3 C4 C9 . . 118.0(2)
C5 C4 C9 . . 119.1(2)
C6 C5 C4 . . 120.3(3)
C6 C5 H5A . . 119.8
C4 C5 H5A . . 119.8
O1 C11 O2 . . 125.0(3)
O1 C11 C10 . . 119.1(2)
O2 C11 C10 . . 115.9(2)
C8 C7 C6 . . 120.8(3)
C8 C7 H7A . . 119.6
C6 C7 H7A . . 119.6
N C10 C2 . . 123.3(2)
N C10 C11 . . 115.7(2)
C2 C10 C11 . . 120.9(2)
C5 C6 C7 . . 120.5(3)
C5 C6 H6A . . 119.7
C7 C6 H6A . . 119.7
C7 C8 C9 . . 120.8(3)
C7 C8 H8A . . 119.6
C9 C8 H8A . . 119.6
H5 OW3 H6 . . 112(3)
C3 C2 C10 . . 118.0(2)
C3 C2 C1 . . 119.3(2)
C10 C2 C1 . . 122.7(2)
C2 C3 C4 . . 120.7(2)
C2 C3 H3A . . 119.6
C4 C3 H3A . . 119.6
O3 C1 O4 . . 127.4(2)
O3 C1 C2 . . 118.7(2)
O4 C1 C2 . . 113.6(2)
C1 O4 Cu . 1_565 127.31(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu O2 . 1.9403(19)
Cu O4 1_545 1.9463(19)
Cu OW2 . 1.999(3)
Cu N . 2.096(2)
Cu OW1 . 2.320(3)
O2 C11 . 1.264(3)
OW2 H3 . 0.872(18)
OW2 H4 . 0.888(18)
N C10 . 1.332(3)
N C9 . 1.367(3)
OW1 H1 . 0.813(18)
OW1 H2 . 0.810(18)
O1 C11 . 1.231(3)
C9 C8 . 1.416(3)
C9 C4 . 1.430(4)
C4 C3 . 1.403(4)
C4 C5 . 1.418(4)
C5 C6 . 1.365(4)
C5 H5A . 0.9300
C11 C10 . 1.511(4)
C7 C8 . 1.362(4)
C7 C6 . 1.403(4)
C7 H7A . 0.9300
C10 C2 . 1.413(4)
C6 H6A . 0.9300
C8 H8A . 0.9300
OW3 H5 . 0.820(19)
OW3 H6 . 0.803(18)
C2 C3 . 1.365(4)
C2 C1 . 1.517(3)
C3 H3A . 0.9300
C1 O3 . 1.234(4)
C1 O4 . 1.270(3)
O4 Cu 1_565 1.9463(19)
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
OW1 H1 OW3 1_655 0.813(18) 2.105(19) 2.916(4) 177(4)
OW1 H2 O3 1_655 0.810(18) 2.15(2) 2.944(3) 166(5)
OW2 H3 O1 1_545 0.872(18) 2.117(19) 2.962(3) 163(4)
OW2 H4 O2 2_665 0.888(18) 2.287(19) 3.174(3) 178(4)
OW3 H5 O1 2_565 0.820(19) 1.96(2) 2.775(4) 170(5)
OW3 H6 O3 1_545 0.803(18) 2.12(2) 2.909(3) 169(5)
