##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[diaqua-μ₃-4-nitrophthalato-copper(II)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C8 H7 Cu N O8'
_chemical_formula_sum     'C8 H7 Cu N O8'
_chemical_formula_iupac     '[Cu (C8 H3 N O6) (H2 O)2]'
_chemical_formula_weight     308.69
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_space_group_name_Hall     '-P 2ac 2ab'
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'
_cell_length_a     14.208(3)
_cell_length_b     6.5159(13)
_cell_length_c     21.722(4)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2011.0(7)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     3445
_cell_measurement_theta_min     2.360
_cell_measurement_theta_max     26.021
_cell_measurement_temperature     133(2)
_exptl_crystal_description     Needle
_exptl_crystal_colour     Green
_exptl_crystal_size_max     0.14
_exptl_crystal_size_mid     0.06
_exptl_crystal_size_min     0.04
_exptl_crystal_density_diffrn     2.039
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1240
_exptl_absorpt_coefficient_mu     2.210
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_absorpt_correction_T_min     0.850
_exptl_absorpt_correction_T_max     0.917
_exptl_special_details
;
;
_diffrn_ambient_temperature     133(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'rotating anode'
_diffrn_radiation_monochromator     confocal
_diffrn_measurement_device_type     'Rigaku Saturn'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     26.033
_diffrn_reflns_number     11779
_diffrn_reflns_av_R_equivalents     0.0785
_diffrn_reflns_av_sigmaI/netI     0.0571
_diffrn_reflns_theta_min     2.36
_diffrn_reflns_theta_max     26.07
_diffrn_reflns_theta_full     26.07
_diffrn_measured_fraction_theta_max     0.996
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -17
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -6
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -26
_diffrn_reflns_limit_l_max     26
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     1974
_reflns_number_gt     1609
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0600
_refine_ls_R_factor_gt     0.0481
_refine_ls_wR_factor_gt     0.1378
_refine_ls_wR_factor_ref     0.1441
_refine_ls_goodness_of_fit_ref     1.066
_refine_ls_restrained_S_all     1.066
_refine_ls_number_reflns     1974
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0713P)²+4.9336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     ?
_refine_ls_shift/su_max_lt     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.792
_refine_diff_density_min     -0.660
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    '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'
_computing_data_collection     'CrystalClear (Rigaku/MSC, 2005)'
_computing_cell_refinement     'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction     'CrystalClear (Rigaku/MSC, 2005)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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_disorder_assembly
    _atom_site_disorder_group
    Cu Cu1 0.35209(4) 0.13735(8) 0.24112(3) 0.0228(2) Uani d . 1 . .
    O O1 0.4485(2) 0.1048(4) 0.30394(14) 0.0225(7) Uani d . 1 . .
    O O2 0.4281(2) 0.4401(5) 0.31949(14) 0.0268(7) Uani d . 1 . .
    O O3 0.6351(2) 0.2964(5) 0.27688(14) 0.0230(7) Uani d . 1 . .
    O O4 0.7598(2) 0.1491(5) 0.32317(15) 0.0274(7) Uani d . 1 . .
    N N1 0.6821(4) 0.1444(7) 0.5486(2) 0.0398(11) Uani d . 1 . .
    O O5 0.7673(3) 0.0995(8) 0.5446(2) 0.0547(12) Uani d . 1 . .
    O O6 0.6397(3) 0.1487(6) 0.59882(18) 0.0476(11) Uani d . 1 . .
    C C1 0.4654(3) 0.2731(7) 0.33201(19) 0.0226(9) Uani d . 1 . .
    C C2 0.5298(3) 0.2557(6) 0.3875(2) 0.0227(9) Uani d . 1 . .
    C C3 0.4867(4) 0.2677(6) 0.4447(2) 0.0266(10) Uani d . 1 . .
    H H3 0.4226 0.2964 0.4470 0.032 Uiso calc R 1 . .
    C C4 0.5373(4) 0.2375(7) 0.4982(2) 0.0295(11) Uani d . 1 . .
    H H4 0.5086 0.2475 0.5366 0.035 Uiso calc R 1 . .
    C C5 0.6314(4) 0.1923(7) 0.4930(2) 0.0306(11) Uani d . 1 . .
    C C6 0.6779(4) 0.1873(7) 0.4368(2) 0.0279(10) Uani d . 1 . .
    H H6A 0.7423 0.1634 0.4350 0.034 Uiso calc R 1 . .
    C C7 0.6262(3) 0.2185(6) 0.3836(2) 0.0222(9) Uani d . 1 . .
    C C8 0.6772(3) 0.2218(6) 0.3224(2) 0.0221(9) Uani d . 1 . .
    O O7 0.2588(3) 0.1002(5) 0.30857(16) 0.0318(8) Uani d . 1 . .
    H H7A 0.2064 0.0748 0.2912 0.038 Uiso d R 1 . .
    H H7B 0.2764 0.0051 0.3328 0.038 Uiso d R 1 . .
    O O8 0.4457(2) 0.2481(5) 0.18154(15) 0.0295(8) Uani d . 1 . .
    H H8A 0.4672 0.3642 0.1921 0.035 Uiso d R 1 . .
    H H8B 0.4877 0.1567 0.1770 0.035 Uiso d R 1 . .
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 0.0185(4) 0.0227(3) 0.0271(4) 0.0010(2) -0.0029(2) -0.00199(19)
    O1 0.0210(17) 0.0233(14) 0.0230(14) -0.0003(13) -0.0020(13) -0.0017(11)
    O2 0.0226(18) 0.0240(16) 0.0338(17) 0.0017(14) -0.0012(14) 0.0013(13)
    O3 0.0189(17) 0.0227(15) 0.0274(16) 0.0001(13) -0.0008(13) 0.0015(12)
    O4 0.0188(18) 0.0333(17) 0.0301(17) 0.0047(14) 0.0015(14) 0.0047(13)
    N1 0.037(3) 0.043(3) 0.039(3) -0.006(2) 0.000(2) -0.0008(18)
    O5 0.035(3) 0.079(3) 0.050(3) 0.007(2) -0.007(2) 0.002(2)
    O6 0.052(3) 0.060(3) 0.031(2) -0.009(2) 0.0032(19) 0.0028(17)
    C1 0.018(2) 0.026(2) 0.024(2) 0.0005(19) 0.0035(18) -0.0016(16)
    C2 0.020(2) 0.0198(19) 0.028(2) -0.0007(18) 0.0003(18) -0.0004(16)
    C3 0.026(3) 0.024(2) 0.030(2) 0.000(2) 0.001(2) -0.0061(17)
    C4 0.034(3) 0.028(2) 0.027(2) -0.002(2) 0.001(2) -0.0028(17)
    C5 0.041(3) 0.025(2) 0.026(2) 0.000(2) -0.007(2) -0.0001(17)
    C6 0.023(3) 0.029(2) 0.032(2) 0.002(2) -0.001(2) -0.0018(18)
    C7 0.022(2) 0.019(2) 0.026(2) 0.0009(18) -0.0013(18) 0.0004(16)
    C8 0.021(2) 0.018(2) 0.027(2) -0.0036(18) -0.0006(19) -0.0007(16)
    O7 0.0226(19) 0.0408(19) 0.0320(17) 0.0000(16) -0.0039(15) -0.0032(14)
    O8 0.0263(19) 0.0260(16) 0.0361(18) -0.0035(15) -0.0035(15) 0.0024(13)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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 O4 6_556 1.917(3) y
    Cu1 O1 . 1.945(3) y
    Cu1 O8 . 1.991(3) y
    Cu1 O7 . 1.991(4) y
    Cu1 O3 3_645 2.263(3) y
    O1 C1 . 1.278(5) y
    O2 C1 . 1.241(5) y
    O3 C8 . 1.253(5) y
    O4 C8 . 1.266(6) y
    N1 O6 . 1.246(6) ?
    N1 O5 . 1.249(7) ?
    N1 C5 . 1.441(7) ?
    C1 C2 . 1.517(6) ?
    C2 C3 . 1.387(6) ?
    C2 C7 . 1.393(7) ?
    C3 C4 . 1.382(7) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.373(7) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.388(7) ?
    C6 C7 . 1.385(7) ?
    C6 H6A . 0.9300 ?
    C7 C8 . 1.514(6) ?
    O7 H7A . 0.8505 ?
    O7 H7B . 0.8505 ?
    O8 H8A . 0.8477 ?
    O8 H8B . 0.8487 ?
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
    O4 Cu1 O1 6_556 . 175.60(13) ?
    O4 Cu1 O8 6_556 . 88.20(14) ?
    O1 Cu1 O8 . . 91.45(14) ?
    O4 Cu1 O7 6_556 . 94.90(15) ?
    O1 Cu1 O7 . . 86.53(14) ?
    O8 Cu1 O7 . . 165.32(14) ?
    O4 Cu1 O3 6_556 3_645 88.18(12) ?
    O1 Cu1 O3 . 3_645 87.58(12) ?
    O8 Cu1 O3 . 3_645 100.93(12) ?
    O7 Cu1 O3 . 3_645 93.51(13) ?
    C1 O1 Cu1 . . 112.0(3) ?
    C8 O3 Cu1 . 3_655 118.6(3) ?
    C8 O4 Cu1 . 6_656 129.7(3) ?
    O6 N1 O5 . . 122.4(5) ?
    O6 N1 C5 . . 119.2(5) ?
    O5 N1 C5 . . 118.4(5) ?
    O2 C1 O1 . . 124.6(4) ?
    O2 C1 C2 . . 119.8(4) ?
    O1 C1 C2 . . 115.4(4) ?
    C3 C2 C7 . . 119.9(4) ?
    C3 C2 C1 . . 116.1(4) ?
    C7 C2 C1 . . 123.9(4) ?
    C4 C3 C2 . . 121.0(5) ?
    C4 C3 H3 . . 119.5 ?
    C2 C3 H3 . . 119.5 ?
    C5 C4 C3 . . 117.9(4) ?
    C5 C4 H4 . . 121.1 ?
    C3 C4 H4 . . 121.1 ?
    C4 C5 C6 . . 122.8(5) ?
    C4 C5 N1 . . 117.6(5) ?
    C6 C5 N1 . . 119.6(5) ?
    C7 C6 C5 . . 118.6(5) ?
    C7 C6 H6A . . 120.7 ?
    C5 C6 H6A . . 120.7 ?
    C6 C7 C2 . . 119.7(4) ?
    C6 C7 C8 . . 118.8(4) ?
    C2 C7 C8 . . 121.4(4) ?
    O3 C8 O4 . . 126.7(4) ?
    O3 C8 C7 . . 118.0(4) ?
    O4 C8 C7 . . 115.2(4) ?
    Cu1 O7 H7A . . 106.3 ?
    Cu1 O7 H7B . . 110.4 ?
    H7A O7 H7B . . 113.0 ?
    Cu1 O8 H8A . . 112.9 ?
    Cu1 O8 H8B . . 106.9 ?
    H8A O8 H8B . . 113.8 ?
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
    O8 Cu1 O1 C1 . . . . 81.6(3) ?
    O7 Cu1 O1 C1 . . . . -83.9(3) ?
    O3 Cu1 O1 C1 3_645 . . . -177.6(3) ?
    Cu1 O1 C1 O2 . . . . -2.7(6) ?
    Cu1 O1 C1 C2 . . . . 172.0(3) ?
    O2 C1 C2 C3 . . . . 70.4(5) ?
    O1 C1 C2 C3 . . . . -104.5(5) ?
    O2 C1 C2 C7 . . . . -113.1(5) ?
    O1 C1 C2 C7 . . . . 72.0(6) ?
    C7 C2 C3 C4 . . . . -1.8(6) ?
    C1 C2 C3 C4 . . . . 174.8(4) ?
    C2 C3 C4 C5 . . . . -1.0(7) ?
    C3 C4 C5 C6 . . . . 3.7(7) ?
    C3 C4 C5 N1 . . . . -175.0(4) ?
    O6 N1 C5 C4 . . . . -1.1(7) ?
    O5 N1 C5 C4 . . . . 178.8(5) ?
    O6 N1 C5 C6 . . . . -179.8(5) ?
    O5 N1 C5 C6 . . . . 0.1(7) ?
    C4 C5 C6 C7 . . . . -3.5(7) ?
    N1 C5 C6 C7 . . . . 175.2(4) ?
    C5 C6 C7 C2 . . . . 0.5(7) ?
    C5 C6 C7 C8 . . . . 177.5(4) ?
    C3 C2 C7 C6 . . . . 2.0(6) ?
    C1 C2 C7 C6 . . . . -174.3(4) ?
    C3 C2 C7 C8 . . . . -174.9(4) ?
    C1 C2 C7 C8 . . . . 8.7(6) ?
    Cu1 O3 C8 O4 3_655 . . . -90.7(5) ?
    Cu1 O3 C8 C7 3_655 . . . 88.5(4) ?
    Cu1 O4 C8 O3 6_656 . . . 3.5(7) ?
    Cu1 O4 C8 C7 6_656 . . . -175.7(3) ?
    C6 C7 C8 O3 . . . . -163.6(4) ?
    C2 C7 C8 O3 . . . . 13.3(6) ?
    C6 C7 C8 O4 . . . . 15.7(6) ?
    C2 C7 C8 O4 . . . . -167.4(4) ?
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
    O7 H7A O2 8_655 0.85 2.19 2.862(5) 136
    O7 H7A O3 6_556 0.85 2.30 2.858(5) 123
    O7 H7B O6 5_656 0.85 2.15 2.959(6) 158
    O8 H8A O1 3_655 0.85 1.98 2.787(4) 160
    O8 H8B O2 3_645 0.85 1.85 2.692(5) 170
data_global
_journal_date_recd_electronic     2010-11-17
_journal_date_accepted     2010-11-29
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue      1
_journal_page_first     m21
_journal_page_last     m22
_journal_paper_category     QM
_journal_coeditor_code     SJ5060
_publ_contact_author_name     'GUO Ming-Lin'
_publ_contact_author_address
;
School of Environment and Chemical Engineering and
Key Lab of Hollow Fiber Membrane Materials and
Membrane Processes,
Tianjin Polytechnic University, Tianjin 300160,
People's Republic of China
;
_publ_contact_author_email     guomlin@yahoo.com
_publ_contact_author_fax     '8622 2452 8054'
_publ_contact_author_phone     '8622 2452 8359'
_publ_section_title
;
Poly[diaqua-μ₃-4-nitrophthalato-copper(II)]
;
loop_
    _publ_author_name
    _publ_author_address
    'Guo, Ming-Lin'
;
School of Environment and Chemical Engineering and
Key Laboratory of Hollow Fiber Membrane Materials and Membrane Processes,
Tianjin Polytechnic University, Tianjin 300160,
People's Republic of China
;
