#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/52/2205293.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_2205293
loop_
_publ_author_name
'Ma, Ai-Qing'
'Zhu, Long-Guan'
'Ng, Seik Weng'
_publ_section_title
;Poly[[[(2,2'-bipyridine)copper(II)]-hemi-μ₂-2-nitroterephthalato-hemi-μ₄-2-nitroterephthalato]
 monohydrate]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m483
_journal_page_last               m484
_journal_paper_doi               10.1107/S1600536805003466
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C8 H3 N O6) (C10 H8 N2)], H2 O'
_chemical_formula_moiety         'C18 H11 Cu N3 O6, H2 O'
_chemical_formula_sum            'C18 H13 Cu N3 O7'
_chemical_formula_weight         446.85
_chemical_name_systematic
;Poly[[[(2,2'-bipyridine)copper(II)]-hemi(μ₂-2-nitroterephthalato)hemi(μ₄-
2-nitroterephthalato)]
 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                94.156(2)
_cell_angle_beta                 107.839(2)
_cell_angle_gamma                113.535(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5370(10)
_cell_length_b                   9.9500(10)
_cell_length_c                   11.3630(10)
_cell_measurement_reflns_used    963
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.4
_cell_measurement_theta_min      2.3
_cell_volume                     917.31(16)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker 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  0.048
_diffrn_reflns_av_sigmaI/netI    0.113
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5077
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3534
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0518
_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)+(0.0309P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                2227
_reflns_number_total             3534
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            kp6038.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2205293
_cod_database_fobs_code          2205293
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.49376(7) 0.33223(6) 0.52464(5) 0.0378(2) Uani d . 1 . . Cu
O1 0.5543(4) 0.4071(4) 0.7055(3) 0.0525(9) Uani d . 1 . . O
O2 0.3151(6) 0.2287(5) 0.6951(4) 0.0899(14) Uani d . 1 . . O
O3 0.7700(13) 0.3680(13) 0.9325(9) 0.124(4) Uani d PU 0.50 A -1 O
O4 0.8944(16) 0.6084(18) 0.9832(13) 0.174(6) Uani d PU 0.50 A -1 O
O5 0.3408(4) 0.4212(3) 0.4883(3) 0.0376(8) Uani d U 1 . . O
O6 0.1063(4) 0.2104(4) 0.3970(4) 0.0772(12) Uani d U 1 . . O
O7 0.0193(10) 0.3611(9) 0.2169(7) 0.082(3) Uani d P 0.50 B -2 O
O8 -0.2353(10) 0.2929(11) 0.1863(7) 0.095(3) Uani d P 0.50 B -2 O
O1W 0.1511(8) 0.0196(7) 0.8189(4) 0.135(2) Uani d D 1 . . O
H1W1 0.211(7) 0.088(6) 0.791(6) 0.161 Uiso d D 1 . . H
H1W2 0.058(4) -0.035(7) 0.761(5) 0.161 Uiso d D 1 . . H
N1 0.6448(5) 0.2354(4) 0.5605(4) 0.0453(10) Uani d . 1 . . N
N2 0.4367(5) 0.2277(4) 0.3480(4) 0.0457(11) Uani d . 1 . . N
N3 0.7732(13) 0.4851(17) 0.9639(11) 0.112(5) Uani d PD 0.50 A -1 N
N4 -0.0966(12) 0.3505(10) 0.2492(6) 0.055(2) Uani d PD 0.50 B -2 N
C1 0.7537(6) 0.2502(6) 0.6743(6) 0.0598(15) Uani d . 1 . . C
H1 0.7618 0.3100 0.7452 0.072 Uiso calc R 1 . . H
C2 0.8528(7) 0.1797(7) 0.6887(7) 0.0756(19) Uani d . 1 . . C
H2 0.9271 0.1915 0.7686 0.091 Uiso calc R 1 . . H
C3 0.8426(8) 0.0933(7) 0.5872(8) 0.084(2) Uani d . 1 . . C
H3 0.9083 0.0435 0.5968 0.100 Uiso calc R 1 . . H
C4 0.7371(8) 0.0790(6) 0.4716(7) 0.0711(19) Uani d . 1 . . C
H4 0.7324 0.0219 0.4007 0.085 Uiso calc R 1 . . H
C5 0.6346(6) 0.1498(5) 0.4577(5) 0.0482(14) Uani d . 1 . . C
C6 0.5173(7) 0.1441(5) 0.3380(5) 0.0484(13) Uani d . 1 . . C
C7 0.4862(9) 0.0596(7) 0.2239(6) 0.080(2) Uani d . 1 . . C
H7 0.5444 0.0047 0.2191 0.096 Uiso calc R 1 . . H
C8 0.3671(11) 0.0574(8) 0.1161(7) 0.108(3) Uani d . 1 . . C
H8 0.3405 -0.0024 0.0384 0.130 Uiso calc R 1 . . H
C9 0.2889(8) 0.1448(7) 0.1258(5) 0.082(2) Uani d . 1 . . C
H9 0.2113 0.1476 0.0540 0.099 Uiso calc R 1 . . H
C10 0.3262(7) 0.2286(6) 0.2427(5) 0.0572(15) Uani d . 1 . . C
H10 0.2726 0.2876 0.2483 0.069 Uiso calc R 1 . . H
C11 0.4450(8) 0.3425(6) 0.7509(5) 0.0537(15) Uani d . 1 . . C
C12 0.4756(7) 0.4223(6) 0.8818(4) 0.0509(14) Uani d . 1 . . C
C13 0.6295(7) 0.5016(6) 0.9743(5) 0.0568(15) Uani d D 1 . 3 C
H13 0.7196 0.5035 0.9574 0.068 Uiso calc PR 0.50 . 3 H
C14 0.3445(7) 0.4221(6) 0.9099(5) 0.0586(15) Uani d . 1 . 3 C
H14 0.2383 0.3699 0.8500 0.070 Uiso calc R 1 . 3 H
C15 0.1838(6) 0.3429(6) 0.4485(5) 0.0429(12) Uani d . 1 . . C
C16 0.0913(5) 0.4293(5) 0.4740(5) 0.0375(11) Uani d . 1 . . C
C17 0.1391(5) 0.5109(5) 0.5937(5) 0.0423(12) Uani d . 1 . 4 C
H17 0.2323 0.5192 0.6580 0.051 Uiso calc R 1 . 4 H
C18 -0.0489(6) 0.4195(5) 0.3816(5) 0.0449(13) Uani d D 1 . 4 C
H18 -0.0832 0.3641 0.3002 0.054 Uiso calc PR 0.50 . 4 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'
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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Cu1 O1 . . 88.80(12) yes
O5 Cu1 N1 . . 178.37(15) yes
O1 Cu1 N1 . . 91.64(15) yes
O5 Cu1 N2 . . 98.57(14) yes
O1 Cu1 N2 . . 170.92(15) yes
N1 Cu1 N2 . . 80.84(17) yes
O5 Cu1 O5 . 2_666 77.27(12) yes
O1 Cu1 O5 . 2_666 89.05(13) yes
N1 Cu1 O5 . 2_666 104.30(13) yes
N2 Cu1 O5 . 2_666 97.70(13) yes
C11 O1 Cu1 . . 115.6(3) no
C15 O5 Cu1 . . 123.1(3) no
C15 O5 Cu1 . 2_666 131.6(3) no
Cu1 O5 Cu1 . 2_666 102.73(12) no
H1W1 O1W H1W2 . . 111(6) no
C1 N1 C5 . . 118.9(4) no
C1 N1 Cu1 . . 126.3(4) no
C5 N1 Cu1 . . 114.8(3) no
C10 N2 C6 . . 118.4(4) no
C10 N2 Cu1 . . 126.8(3) no
C6 N2 Cu1 . . 114.8(3) no
O3 N3 O4 . . 123.4(10) no
O8 N4 O7 . . 127.3(8) no
N1 C1 C2 . . 121.7(6) no
N1 C1 H1 . . 119.1 no
C2 C1 H1 . . 119.1 no
C3 C2 C1 . . 119.8(6) no
C3 C2 H2 . . 120.1 no
C1 C2 H2 . . 120.1 no
C2 C3 C4 . . 119.8(6) no
C2 C3 H3 . . 120.1 no
C4 C3 H3 . . 120.1 no
C3 C4 C5 . . 120.1(6) no
C3 C4 H4 . . 119.9 no
C5 C4 H4 . . 119.9 no
N1 C5 C4 . . 119.6(5) no
N1 C5 C6 . . 115.2(4) no
C4 C5 C6 . . 125.2(5) no
N2 C6 C7 . . 122.0(5) no
N2 C6 C5 . . 114.4(4) no
C7 C6 C5 . . 123.6(5) no
C6 C7 C8 . . 119.0(6) no
C6 C7 H7 . . 120.5 no
C8 C7 H7 . . 120.5 no
C9 C8 C7 . . 118.9(6) no
C9 C8 H8 . . 120.5 no
C7 C8 H8 . . 120.5 no
C8 C9 C10 . . 119.6(6) no
C8 C9 H9 . . 120.2 no
C10 C9 H9 . . 120.2 no
N2 C10 C9 . . 122.1(5) no
N2 C10 H10 . . 119.0 no
C9 C10 H10 . . 119.0 no
O2 C11 O1 . . 125.6(5) no
O2 C11 C12 . . 118.8(5) no
O1 C11 C12 . . 115.4(5) no
C13 C12 C14 . . 117.1(5) no
C13 C12 C11 . . 123.5(5) no
C14 C12 C11 . . 119.3(5) no
C14 C13 C12 2_667 . 122.7(5) no
C14 C13 H13 2_667 . 118.6 no
C12 C13 H13 . . 118.6 no
C13 C14 C12 2_667 . 120.1(5) no
C13 C14 H14 2_667 . 119.9 no
C12 C14 H14 . . 119.9 no
O6 C15 O5 . . 126.7(4) no
O6 C15 C16 . . 118.8(5) no
O5 C15 C16 . . 114.5(4) no
C17 C16 C18 . . 117.9(4) no
C17 C16 C15 . . 120.0(4) no
C18 C16 C15 . . 122.0(4) no
C16 C17 C18 . 2_566 119.8(4) no
C16 C17 H17 . . 120.1 no
C18 C17 H17 2_566 . 120.1 no
C17 C18 C16 2_566 . 122.3(4) no
C17 C18 H18 2_566 . 118.9 no
C16 C18 H18 . . 118.9 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 O5 . 1.949(3) yes
Cu1 O1 . 1.955(3) yes
Cu1 N1 . 1.994(4) yes
Cu1 N2 . 1.996(4) ye
Cu1 O5 2_666 2.373(3) yes
O1 C11 . 1.268(6) no
O2 C11 . 1.231(6) no
O3 N3 . 1.179(13) no
O4 N3 . 1.250(16) no
O5 C15 . 1.287(5) no
O5 Cu1 2_666 2.373(3) no
O6 C15 . 1.213(5) no
O7 N4 . 1.236(9) no
O8 N4 . 1.160(9) no
O1W H1W1 . 0.85(6) no
O1W H1W2 . 0.85(5) no
N1 C1 . 1.341(6) no
N1 C5 . 1.349(6) no
N2 C10 . 1.333(6) no
N2 C6 . 1.359(5) no
C1 C2 . 1.365(6) no
C1 H1 . 0.9300 no
C2 C3 . 1.341(8) no
C2 H2 . 0.9300 no
C3 C4 . 1.344(8) no
C3 H3 . 0.9300 no
C4 C5 . 1.395(6) no
C4 H4 . 0.9300 no
C5 C6 . 1.453(7) no
C6 C7 . 1.372(7) no
C7 C8 . 1.384(8) no
C7 H7 . 0.9300 no
C8 C9 . 1.371(8) no
C8 H8 . 0.9300 no
C9 C10 . 1.378(7) no
C9 H9 . 0.9300 no
C10 H10 . 0.9300 no
C11 C12 . 1.518(6) no
C12 C13 . 1.375(7) no
C12 C14 . 1.381(6) no
C13 C14 2_667 1.370(6) no
C13 H13 . 0.9300 no
C14 C13 2_667 1.370(6) no
C14 H14 . 0.9300 no
C15 C16 . 1.525(6) no
C16 C17 . 1.372(6) no
C16 C18 . 1.386(6) no
C17 C18 2_566 1.376(5) no
C17 H17 . 0.9300 no
C18 C17 2_566 1.376(5) no
C18 H18 . 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
O1W H1W1 O2 . 0.85(6) 1.98(6) 2.815(6) 169(6) yes
O1W H1W2 O6 2_556 0.85(5) 2.09(4) 2.879(7) 155(8) 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
O5 Cu1 O1 C11 . . 70.1(3) no
N1 Cu1 O1 C11 . . -108.3(3) no
O5 Cu1 O1 C11 2_666 . 147.4(3) no
O1 Cu1 O5 C15 . . -107.0(3) no
N2 Cu1 O5 C15 . . 67.7(3) no
O5 Cu1 O5 C15 2_666 . 163.7(4) no
O1 Cu1 O5 Cu1 . 2_666 89.30(14) no
N2 Cu1 O5 Cu1 . 2_666 -96.01(14) no
O5 Cu1 O5 Cu1 2_666 2_666 0.0 no
O1 Cu1 N1 C1 . . -7.7(4) no
N2 Cu1 N1 C1 . . 177.4(4) no
O5 Cu1 N1 C1 2_666 . 81.7(4) no
O1 Cu1 N1 C5 . . 173.4(3) no
N2 Cu1 N1 C5 . . -1.5(3) no
O5 Cu1 N1 C5 2_666 . -97.1(3) no
O5 Cu1 N2 C10 . . 1.0(4) no
N1 Cu1 N2 C10 . . 179.5(4) no
O5 Cu1 N2 C10 2_666 . -77.2(4) no
O5 Cu1 N2 C6 . . -176.6(3) no
N1 Cu1 N2 C6 . . 1.8(3) no
O5 Cu1 N2 C6 2_666 . 105.2(3) no
C5 N1 C1 C2 . . -0.7(7) no
Cu1 N1 C1 C2 . . -179.5(4) no
N1 C1 C2 C3 . . 0.2(8) no
C1 C2 C3 C4 . . 1.3(9) no
C2 C3 C4 C5 . . -2.1(9) no
C1 N1 C5 C4 . . -0.2(7) no
Cu1 N1 C5 C4 . . 178.8(3) no
C1 N1 C5 C6 . . -178.1(4) no
Cu1 N1 C5 C6 . . 0.9(5) no
C3 C4 C5 N1 . . 1.6(8) no
C3 C4 C5 C6 . . 179.3(5) no
C10 N2 C6 C7 . . -1.0(7) no
Cu1 N2 C6 C7 . . 176.8(4) no
C10 N2 C6 C5 . . -179.7(4) no
Cu1 N2 C6 C5 . . -1.9(5) no
N1 C5 C6 N2 . . 0.7(6) no
C4 C5 C6 N2 . . -177.1(4) no
N1 C5 C6 C7 . . -178.0(5) no
C4 C5 C6 C7 . . 4.2(8) no
N2 C6 C7 C8 . . -1.2(9) no
C5 C6 C7 C8 . . 177.4(6) no
C6 C7 C8 C9 . . 2.8(11) no
C7 C8 C9 C10 . . -2.2(10) no
C6 N2 C10 C9 . . 1.6(8) no
Cu1 N2 C10 C9 . . -175.9(4) no
C8 C9 C10 N2 . . 0.0(9) no
Cu1 O1 C11 O2 . . 8.7(7) no
Cu1 O1 C11 C12 . . -166.6(3) no
O2 C11 C12 C13 . . 149.7(6) no
O1 C11 C12 C13 . . -34.7(7) no
O2 C11 C12 C14 . . -33.1(7) no
O1 C11 C12 C14 . . 142.5(5) no
C14 C12 C13 C14 . 2_667 0.1(9) no
C11 C12 C13 C14 . 2_667 177.3(5) no
C13 C12 C14 C13 . 2_667 -0.1(9) no
C11 C12 C14 C13 . 2_667 -177.5(5) no
Cu1 O5 C15 O6 . . -20.8(7) no
Cu1 O5 C15 O6 2_666 . 137.7(4) no
Cu1 O5 C15 C16 . . 157.4(3) no
Cu1 O5 C15 C16 2_666 . -44.0(5) no
O6 C15 C16 C17 . . 127.5(5) no
O5 C15 C16 C17 . . -50.9(6) no
O6 C15 C16 C18 . . -47.5(7) no
O5 C15 C16 C18 . . 134.0(5) no
C18 C16 C17 C18 . 2_566 -0.4(7) no
C15 C16 C17 C18 . 2_566 -175.7(4) no
C17 C16 C18 C17 . 2_566 0.4(8) no
C15 C16 C18 C17 . 2_566 175.6(4) no
