#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/22/8102298.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8102298
loop_
_publ_author_name
'Jian-Ping Zou'
'Qiu-Ju Xing'
_publ_section_title
;
 Crystal structure of
 monoaqua-bis(pyridine-2-carboxylato-κ2N,O)copper(II),
 Cu(H2O)(C6H4NO2)2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              273
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'C12 H10 Cu N2 O5'
_chemical_formula_sum            'C12 H10 Cu N2 O5'
_chemical_formula_weight         325.76
_chemical_name_systematic
; 
Monoaquabis(pyridine-2-carboxylato-N,O)copper(II) 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2007-11-15

2007-12-06 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.731(3)
_cell_length_b                   12.945(3)
_cell_length_c                   14.871(3)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.63
_cell_volume                     2450.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0902
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2924
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.804
_exptl_absorpt_correction_T_max  0.9939
_exptl_absorpt_correction_T_min  0.8320
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Psi (Rigaku WinAFC)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2808
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.0634
_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)+(0.067P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                2360
_reflns_number_total             2808
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            1267-2289.cff
_cod_data_source_block           I
_cod_original_cell_volume        2450.9(8)
_cod_database_code               8102298
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.14805(4) 0.13992(5) 0.49843(4) 0.03574(16) Uani 1 1 d . . .
O1W O 0.1553(3) 0.3180(3) 0.4711(3) 0.0556(11) Uani 1 1 d D . .
H1WA H 0.2061(18) 0.354(3) 0.492(3) 0.083 Uiso 1 1 d D . .
H1WB H 0.1012(17) 0.350(3) 0.491(3) 0.083 Uiso 1 1 d D . .
O11 O 0.0134(2) 0.1130(3) 0.4409(2) 0.0373(10) Uani 1 1 d . . .
O12 O -0.1560(2) 0.0876(3) 0.4722(2) 0.0446(10) Uani 1 1 d . . .
O21 O 0.2815(2) 0.1364(3) 0.5603(2) 0.0449(10) Uani 1 1 d . . .
O22 O 0.4520(3) 0.1124(3) 0.5371(2) 0.0603(14) Uani 1 1 d . . .
N1 N 0.0609(3) 0.1557(3) 0.6065(2) 0.0318(10) Uani 1 1 d . . .
N2 N 0.2343(3) 0.1096(3) 0.3913(2) 0.0320(10) Uani 1 1 d . . .
C11 C -0.0419(3) 0.1381(4) 0.5912(3) 0.0312(12) Uani 1 1 d . . .
C12 C -0.1154(4) 0.1441(4) 0.6579(3) 0.0379(13) Uani 1 1 d . . .
H12A H -0.1861 0.1331 0.6452 0.045 Uiso 1 1 calc R . .
C13 C -0.0829(4) 0.1670(4) 0.7453(3) 0.0437(15) Uani 1 1 d . . .
H13A H -0.1312 0.1700 0.7921 0.052 Uiso 1 1 calc R . .
C14 C 0.0217(4) 0.1850(4) 0.7608(3) 0.0446(15) Uani 1 1 d . . .
H14A H 0.0454 0.2013 0.8182 0.054 Uiso 1 1 calc R . .
C15 C 0.0908(4) 0.1785(4) 0.6901(3) 0.0396(14) Uani 1 1 d . . .
H15A H 0.1617 0.1906 0.7010 0.048 Uiso 1 1 calc R . .
C16 C -0.0659(4) 0.1107(4) 0.4944(3) 0.0342(12) Uani 1 1 d . . .
C21 C 0.3369(4) 0.1000(4) 0.4125(3) 0.0338(12) Uani 1 1 d . . .
C22 C 0.4116(4) 0.0790(5) 0.3482(3) 0.0474(16) Uani 1 1 d . . .
H22A H 0.4820 0.0719 0.3640 0.057 Uiso 1 1 calc R . .
C23 C 0.3798(4) 0.0686(5) 0.2595(3) 0.0482(16) Uani 1 1 d . . .
H23A H 0.4290 0.0555 0.2147 0.058 Uiso 1 1 calc R . .
C24 C 0.2758(4) 0.0778(5) 0.2383(3) 0.0477(16) Uani 1 1 d . . .
H24A H 0.2536 0.0710 0.1790 0.057 Uiso 1 1 calc R . .
C25 C 0.2042(4) 0.0973(4) 0.3058(3) 0.0418(15) Uani 1 1 d . . .
H25A H 0.1332 0.1020 0.2915 0.050 Uiso 1 1 calc R . .
C26 C 0.3613(4) 0.1169(4) 0.5110(3) 0.0379(14) Uani 1 1 d . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O21 Cu1 O11 168.19(15) . . ?
O21 Cu1 N1 96.31(14) . . ?
O11 Cu1 N1 83.11(14) . . ?
O21 Cu1 N2 83.72(14) . . ?
O11 Cu1 N2 95.72(14) . . ?
N1 Cu1 N2 174.50(17) . . ?
O21 Cu1 O1W 94.09(14) . . ?
O11 Cu1 O1W 97.72(14) . . ?
N1 Cu1 O1W 93.54(16) . . ?
N2 Cu1 O1W 91.94(15) . . ?
Cu1 O1W H1WA 120(3) . . ?
Cu1 O1W H1WB 113(3) . . ?
H1WA O1W H1WB 103(3) . . ?
C16 O11 Cu1 115.1(3) . . ?
C26 O21 Cu1 115.5(3) . . ?
C15 N1 C11 118.2(4) . . ?
C15 N1 Cu1 128.6(3) . . ?
C11 N1 Cu1 113.2(3) . . ?
C25 N2 C21 119.2(4) . . ?
C25 N2 Cu1 129.2(3) . . ?
C21 N2 Cu1 111.6(3) . . ?
N1 C11 C12 122.2(4) . . ?
N1 C11 C16 113.3(4) . . ?
C12 C11 C16 124.4(4) . . ?
C11 C12 C13 119.0(5) . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 120.5 . . ?
C14 C13 C12 118.7(5) . . ?
C14 C13 H13A 120.6 . . ?
C12 C13 H13A 120.6 . . ?
C13 C14 C15 118.9(5) . . ?
C13 C14 H14A 120.6 . . ?
C15 C14 H14A 120.6 . . ?
N1 C15 C14 122.9(4) . . ?
N1 C15 H15A 118.5 . . ?
C14 C15 H15A 118.5 . . ?
O12 C16 O11 124.8(5) . . ?
O12 C16 C11 120.1(4) . . ?
O11 C16 C11 115.1(4) . . ?
N2 C21 C22 121.7(4) . . ?
N2 C21 C26 114.3(4) . . ?
C22 C21 C26 124.0(4) . . ?
C21 C22 C23 118.6(5) . . ?
C21 C22 H22A 120.7 . . ?
C23 C22 H22A 120.7 . . ?
C24 C23 C22 119.6(5) . . ?
C24 C23 H23A 120.2 . . ?
C22 C23 H23A 120.2 . . ?
C23 C24 C25 119.3(5) . . ?
C23 C24 H24A 120.4 . . ?
C25 C24 H24A 120.4 . . ?
N2 C25 C24 121.6(5) . . ?
N2 C25 H25A 119.2 . . ?
C24 C25 H25A 119.2 . . ?
O22 C26 O21 125.5(5) . . ?
O22 C26 C21 119.7(4) . . ?
O21 C26 C21 114.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O21 1.932(3) . ?
Cu1 O11 1.947(3) . ?
Cu1 N1 1.963(3) . ?
Cu1 N2 1.974(4) . ?
Cu1 O1W 2.343(4) . ?
O1W H1WA 0.856(18) . ?
O1W H1WB 0.857(18) . ?
O11 C16 1.285(5) . ?
O12 C16 1.230(5) . ?
O21 C26 1.278(5) . ?
O22 C26 1.220(6) . ?
N1 C15 1.334(5) . ?
N1 C11 1.348(6) . ?
N2 C25 1.337(6) . ?
N2 C21 1.350(6) . ?
C11 C12 1.366(6) . ?
C11 C16 1.513(6) . ?
C12 C13 1.396(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.371(7) . ?
C13 H13A 0.9300 . ?
C14 C15 1.374(7) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C21 C22 1.375(7) . ?
C21 C26 1.513(6) . ?
C22 C23 1.387(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.366(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.380(7) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O12 0.856(18) 1.985(17) 2.825(5) 167(3) 4_556
O1W H1WB O22 0.857(18) 2.00(3) 2.742(5) 144(4) 4_456
