#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200318.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_2200318
loop_
_publ_author_name
'Okabe, Nobuo'
'Saishu, Hiroko'
_publ_section_title
;
Bisaquabis(8-hydroxyquinolinato-N,O)copper(II)
;
_journal_issue 6
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first m251
_journal_page_last m252
_journal_volume 57
_journal_year 2001
_chemical_formula_iupac '[Cu (C9 H6 N1 O1)2 (H 2O)2]'
_chemical_formula_moiety 'C18 H16 Cu N2 O4'
_chemical_formula_sum 'C18 H16 Cu N2 O4'
_chemical_formula_weight 387.88
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 106.39(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.425(3)
_cell_length_b 5.542(3)
_cell_length_c 12.950(4)
_cell_measurement_reflns_used 24
_cell_measurement_temperature 296.2
_cell_measurement_theta_max 15.0
_cell_measurement_theta_min 14.9
_cell_volume 786.6(5)
_computing_cell_refinement 'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, Rigaku Corporation, 1999a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation and Rigaku Corporation, 1999b)'
_computing_molecular_graphics 'ORTEPII (Johnson, 1976)'
_computing_publication_material TEXSAN
_computing_structure_refinement 'SHELXL97 (Scheldrick, 1997)'
_computing_structure_solution 'SAPI91 (Fan, 1991)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type 'Rigaku AFC-5R'
_diffrn_measurement_method \w-2\q
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength .7107
_diffrn_reflns_av_R_equivalents .011
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_k_max 0
_diffrn_reflns_limit_k_min -7
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 2094
_diffrn_reflns_theta_full 27.50
_diffrn_reflns_theta_max 27.50
_diffrn_reflns_theta_min 4
_diffrn_standards_decay_% .09
_diffrn_standards_interval_count 150
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 1.415
_exptl_absorpt_correction_T_max .654
_exptl_absorpt_correction_T_min .512
_exptl_absorpt_correction_type '\y scan'
_exptl_absorpt_process_details '(North et al., 1968)'
_exptl_crystal_colour 'light blue'
_exptl_crystal_density_diffrn 1.637
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description plate
_exptl_crystal_F_000 398.0
_exptl_crystal_size_max .50
_exptl_crystal_size_mid .40
_exptl_crystal_size_min .30
_refine_diff_density_max .65
_refine_diff_density_min -.64
_refine_ls_extinction_coef .0000
_refine_ls_extinction_method SHELXL97
_refine_ls_goodness_of_fit_ref .914
_refine_ls_hydrogen_treatment noref
_refine_ls_number_parameters 115
_refine_ls_number_reflns 1516
_refine_ls_R_factor_gt .0327
_refine_ls_shift/su_max .0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_ref .1109
_reflns_number_gt 1516
_reflns_number_total 1813
_reflns_threshold_expression I>2\s(I)
_[local]_cod_data_source_file na6078.cif
_[local]_cod_data_source_block I
_[local]_cod_cif_authors_sg_H-M 'P 21/a'
_cod_original_cell_volume 786.7(5)
_cod_database_code 2200318
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
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 .0000 .0000 .0000 .0258(2) Uani d S 1.00 Cu
O1 .07900(10) .2427(2) -.06860(10) .0295(3) Uani d . 1.00 O
O2 -.16340(10) .2844(3) .0027(2) .0462(4) Uani d . 1.00 O
N1 -.07950(10) -.1042(3) -.15260(10) .0272(3) Uani d . 1.00 N
C1 -.1564(2) -.2821(4) -.1911(2) .0336(4) Uani d . 1.00 C
C2 -.2040(2) -.3229(4) -.3026(2) .0411(5) Uani d . 1.00 C
C3 -.1695(2) -.1795(4) -.3732(2) .0398(5) Uani d . 1.00 C
C4 -.0415(2) .1698(5) -.4012(2) .0405(5) Uani d . 1.00 C
C5 .0422(2) .3417(5) -.3551(2) .0430(5) Uani d . 1.00 C
C6 .0851(2) .3710(4) -.2429(2) .0378(5) Uani d . 1.00 C
C7 .0439(2) .2251(4) -.1743(2) .0279(4) Uani d . 1.00 C
C8 -.0428(2) .0403(4) -.2221(2) .0265(4) Uani d . 1.00 C
C9 -.0851(2) .0120(3) -.3353(2) .0323(5) Uani d . 1.00 C
H1 -.1804 -.3856 -.1422 .0403 Uiso calc . 1.00 H
H2 -.2601 -.4508 -.3281 .0493 Uiso calc . 1.00 H
H3 -.2017 -.2065 -.4484 .0478 Uiso calc . 1.00 H
H4 -.0703 .1566 -.4774 .0486 Uiso calc . 1.00 H
H5 .0727 .4449 -.4001 .0516 Uiso calc . 1.00 H
H6 .1433 .4933 -.2139 .0453 Uiso calc . 1.00 H
H7 -.2442 .2862 -.0254 .0506 Uiso calc . 1.00 H
H8 -.1391 .4104 .0244 .0564 Uiso calc . 1.00 H
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 .0264(2) .0266(2) .0232(2) -.00750(10) .0049(2) -.00160(10)
O1 .0304(7) .0288(7) .0276(7) -.0094(6) .0053(5) -.0012(6)
O2 .0295(8) .0287(8) .0760(10) .0010(6) .0078(7) -.0094(8)
N1 .0231(7) .0288(9) .0276(8) -.0007(6) .0038(6) -.0025(7)
C1 .0322(10) .0310(10) .0360(10) -.0047(8) .0067(8) -.0032(8)
C2 .0360(10) .0410(10) .0410(10) -.0069(9) .0014(9) -.0126(10)
C3 .0370(10) .0450(10) .0320(10) -.0002(9) .0010(8) -.0097(9)
C4 .0450(10) .0490(10) .0273(10) .0080(10) .0092(9) .0027(9)
C5 .0440(10) .0510(10) .0370(10) .0010(10) .0151(10) .0120(10)
C6 .0360(10) .0410(10) .0360(10) -.0061(9) .0098(9) .0038(9)
C7 .0243(9) .0274(9) .0311(9) .0014(7) .0063(7) .0002(8)
C8 .0245(9) .0273(9) .0269(10) .0029(7) .0057(8) -.0013(7)
C9 .0300(10) .0370(10) .0270(10) .0070(7) .0048(9) -.0027(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .003 .002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H .000 .000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O .011 .006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N .006 .003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu .320 1.265
;International Tables for Crystallography
(1992, 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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 O2 1_555 1_555 90.88(6) yes
O1 Cu1 O2 1_555 3_555 89.12(6) no
O1 Cu1 N1 1_555 1_555 83.70(6) yes
O1 Cu1 N1 1_555 3_555 96.30(6) no
O2 Cu1 N1 1_555 1_555 93.67(6) yes
O2 Cu1 N1 1_555 3_555 86.33(6) no
Cu1 O1 C7 1_555 1_555 112.00(10) yes
Cu1 O2 H7 1_555 1_555 134.9 no
Cu1 O2 H8 1_555 1_555 112.8 no
H7 O2 H8 1_555 1_555 111.2 no
Cu1 N1 C1 1_555 1_555 130.7(2) yes
Cu1 N1 C8 1_555 1_555 110.10(10) yes
C1 N1 C8 1_555 1_555 119.2(2) yes
N1 C1 C2 1_555 1_555 121.9(2) yes
N1 C1 H1 1_555 1_555 119.0 no
C2 C1 H1 1_555 1_555 119.0 no
C1 C2 C3 1_555 1_555 119.8(2) yes
C1 C2 H2 1_555 1_555 120.1 no
C3 C2 H2 1_555 1_555 120.1 no
C2 C3 C9 1_555 1_555 120.2(2) yes
C2 C3 H3 1_555 1_555 119.9 no
C9 C3 H3 1_555 1_555 119.9 no
C5 C4 C9 1_555 1_555 119.5(2) yes
C5 C4 H4 1_555 1_555 120.2 no
C9 C4 H4 1_555 1_555 120.2 no
C4 C5 C6 1_555 1_555 122.1(2) yes
C4 C5 H5 1_555 1_555 119.0 no
C6 C5 H5 1_555 1_555 118.9 no
C5 C6 C7 1_555 1_555 121.0(2) yes
C5 C6 H6 1_555 1_555 119.5 no
C7 C6 H6 1_555 1_555 119.5 no
O1 C7 C6 1_555 1_555 124.5(2) yes
O1 C7 C8 1_555 1_555 118.1(2) yes
C6 C7 C8 1_555 1_555 117.4(2) yes
N1 C8 C7 1_555 1_555 116.1(2) yes
N1 C8 C9 1_555 1_555 122.8(2) yes
C7 C8 C9 1_555 1_555 121.1(2) yes
C3 C9 C4 1_555 1_555 125.1(2) yes
C3 C9 C8 1_555 1_555 116.0(2) yes
C4 C9 C8 1_555 1_555 118.9(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 1.966(2) yes
Cu1 O2 2.451(2) yes
Cu1 N1 2.013(2) yes
O1 C7 1.318(2) yes
O2 H7 .892 no
O2 H8 .775 no
N1 C1 1.321(3) yes
N1 C8 1.357(3) yes
C1 C2 1.411(3) yes
C1 H1 .950 no
C2 C3 1.351(4) yes
C2 H2 .950 no
C3 C9 1.425(3) yes
C3 H3 .950 no
C4 C5 1.363(3) yes
C4 C9 1.408(4) yes
C4 H4 .950 no
C5 C6 1.405(3) yes
C5 H5 .950 no
C6 C7 1.378(3) yes
C6 H6 .950 no
C7 C8 1.437(3) yes
C8 C9 1.417(3) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O1 O2 2.829(2) 4_555
O1 O2 2.839(2) 3_565
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
O2 H7 O1 4_455 .89 1.94 2.829(2) 171 yes
O2 H8 O1 3_565 .77 2.07 2.839(2) 175 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 Cu1 N1 C1 1_555 1_555 1_555 1_555 178.4(2) yes
O1 Cu1 N1 C8 1_555 1_555 1_555 1_555 -1.20(10) no
O1 Cu1 N1 C1 1_555 1_555 3_555 3_555 1.6(2) no
O1 Cu1 N1 C8 1_555 1_555 3_555 3_555 -178.80(10) no
O1 C7 C6 C5 1_555 1_555 1_555 1_555 -179.5(2) no
O1 C7 C8 N1 1_555 1_555 1_555 1_555 -1.1(3) no
O1 C7 C8 C9 1_555 1_555 1_555 1_555 179.6(2) no
O2 Cu1 O1 C7 1_555 1_555 1_555 1_555 -92.90(10) yes
O2 Cu1 O1 C7 1_555 1_555 3_555 3_555 -87.10(10) no
O2 Cu1 N1 C1 1_555 1_555 1_555 1_555 -91.2(2) yes
O2 Cu1 N1 C8 1_555 1_555 1_555 1_555 89.30(10) yes
O2 Cu1 N1 C1 1_555 1_555 3_555 3_555 -88.8(2) no
O2 Cu1 N1 C8 1_555 1_555 3_555 3_555 90.70(10) no
N1 Cu1 O1 C7 1_555 1_555 1_555 1_555 .70(10) no
N1 Cu1 O1 C7 1_555 1_555 3_555 3_555 179.30(10) no
N1 C1 C2 C3 1_555 1_555 1_555 1_555 .9(4) no
N1 C8 C7 C6 1_555 1_555 1_555 1_555 178.5(2) no
N1 C8 C9 C3 1_555 1_555 1_555 1_555 -.1(3) no
N1 C8 C9 C4 1_555 1_555 1_555 1_555 -179.7(2) no
C1 N1 C8 C7 1_555 1_555 1_555 1_555 -178.1(2) no
C1 N1 C8 C9 1_555 1_555 1_555 1_555 1.2(3) no
C1 C2 C3 C9 1_555 1_555 1_555 1_555 .2(4) no
C2 C1 N1 C8 1_555 1_555 1_555 1_555 -1.6(3) no
C2 C3 C9 C4 1_555 1_555 1_555 1_555 179.1(2) no
C2 C3 C9 C8 1_555 1_555 1_555 1_555 -.6(3) no
C3 C9 C4 C5 1_555 1_555 1_555 1_555 -178.0(2) no
C3 C9 C8 C7 1_555 1_555 1_555 1_555 179.2(2) no
C4 C5 C6 C7 1_555 1_555 1_555 1_555 .1(4) no
C4 C9 C8 C7 1_555 1_555 1_555 1_555 -.5(3) no
C5 C4 C9 C8 1_555 1_555 1_555 1_555 1.6(4) no
C5 C6 C7 C8 1_555 1_555 1_555 1_555 1.0(3) no
C6 C5 C4 C9 1_555 1_555 1_555 1_555 -1.5(4) no
C6 C7 C8 C9 1_555 1_555 1_555 1_555 -.8(3) no