#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/93/2219305.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_2219305
loop_
_publ_author_name
'Wang, Qiu-sheng'
'Ouyang, Jie'
_publ_section_title
;catena-Poly[[[diaquacopper(II)]-{μ-4,4'-[1,4-phenylenebis(methyleneimino)]dibenzoato}]
 monohydrate]
;
_journal_coeditor_code           CV2427
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1118
_journal_paper_doi               10.1107/S1600536808024379
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C22 H18 N2 O4) (H2 O)2], H2 O'
_chemical_formula_moiety         'C22 H22 Cu N2 O6, H2 O'
_chemical_formula_sum            'C22 H24 Cu N2 O7'
_chemical_formula_weight         491.98
_chemical_name_systematic
;
catena-Poly[[[diaquacopper(II)]-{μ-4,4'-[1,4-
phenylenebis(methyleneimino)]dibenzoato}] monohydrate]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.76(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.127(6)
_cell_length_b                   5.1535(17)
_cell_length_c                   13.405(8)
_cell_measurement_reflns_used    7833
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.05
_cell_volume                     1112.8(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10220
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.9316
_exptl_absorpt_correction_T_min  0.9132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0425
_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)+(0.0854P)²+0.6974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                2008
_reflns_number_total             2534
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv2427.cif
_cod_data_source_block           I
_cod_original_cell_volume        1112.8(8)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2219305
_cod_database_fobs_code          2219305
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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
C C1 0.63113(17) 0.1232(5) 0.8986(2) 0.0276(6) Uani d . 1
C C2 0.69938(16) 0.1294(5) 0.82720(19) 0.0253(5) Uani d . 1
C C3 0.69767(18) -0.0493(6) 0.7480(2) 0.0312(6) Uani d . 1
H H3 0.6542 -0.1676 0.7419 0.037 Uiso calc R 1
C C4 0.7583(2) -0.0552(7) 0.6790(2) 0.0383(7) Uani d . 1
H H4 0.7554 -0.1729 0.6264 0.046 Uiso calc R 1
C C5 0.82372(19) 0.1176(7) 0.6898(2) 0.0374(7) Uani d . 1
H H5 0.8653 0.1143 0.6441 0.045 Uiso calc R 1
C C6 0.82859(18) 0.2944(6) 0.7668(2) 0.0333(6) Uani d . 1
H H6 0.8733 0.4083 0.7724 0.040 Uiso calc R 1
C C7 0.76652(16) 0.3050(5) 0.8376(2) 0.0264(5) Uani d . 1
C C8 0.83674(18) 0.6789(5) 0.9238(2) 0.0328(6) Uani d . 1
H H8A 0.8186 0.8126 0.9687 0.039 Uiso calc R 1
H H8B 0.8427 0.7584 0.8590 0.039 Uiso calc R 1
C C9 0.92123(18) 0.5803(6) 0.9623(2) 0.0287(6) Uani d . 1
C C10 0.9299(2) 0.3842(8) 1.0310(3) 0.0506(9) Uani d . 1
H H10 0.8826 0.3031 1.0530 0.061 Uiso calc R 1
C C11 0.9926(2) 0.6965(7) 0.9314(3) 0.0484(9) Uani d . 1
H H11 0.9888 0.8303 0.8848 0.058 Uiso calc R 1
Cu Cu1 0.5000 0.0000 1.0000 0.02769(18) Uani d S 1
N N1 0.77292(15) 0.4809(5) 0.91439(19) 0.0326(5) Uani d . 1
H H1 0.7305 0.4913 0.9484 0.049 Uiso d R 1
O O1 0.56996(16) -0.2511(5) 1.07956(19) 0.0517(6) Uani d . 1
H H1A 0.5868 -0.3765 1.0447 0.062 Uiso d R 1
H H1B 0.5446 -0.3136 1.1282 0.062 Uiso d R 1
O O2 0.57429(13) -0.0498(4) 0.88572(16) 0.0337(5) Uani d . 1
O O3 0.62970(13) 0.2785(4) 0.97072(15) 0.0371(5) Uani d . 1
O O4 0.5000 0.5811(7) 0.7500 0.0450(8) Uani d S 1
H H4A 0.5284 0.6994 0.7798 0.054 Uiso d R 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
O3 C1 O2 . . 120.4(3)
O3 C1 C2 . . 121.4(3)
O2 C1 C2 . . 118.2(2)
C3 C2 C7 . . 118.8(2)
C3 C2 C1 . . 118.8(2)
C7 C2 C1 . . 122.4(2)
C4 C3 C2 . . 122.2(3)
C4 C3 H3 . . 118.9
C2 C3 H3 . . 118.9
C3 C4 C5 . . 118.5(3)
C3 C4 H4 . . 120.7
C5 C4 H4 . . 120.7
C6 C5 C4 . . 121.4(3)
C6 C5 H5 . . 119.3
C4 C5 H5 . . 119.3
C5 C6 C7 . . 120.8(3)
C5 C6 H6 . . 119.6
C7 C6 H6 . . 119.6
N1 C7 C6 . . 120.0(3)
N1 C7 C2 . . 121.8(2)
C6 C7 C2 . . 118.3(2)
N1 C8 C9 . . 114.5(2)
N1 C8 H8A . . 108.6
C9 C8 H8A . . 108.6
N1 C8 H8B . . 108.6
C9 C8 H8B . . 108.6
H8A C8 H8B . . 107.6
C10 C9 C11 . . 117.6(3)
C10 C9 C8 . . 122.3(3)
C11 C9 C8 . . 120.0(3)
C9 C10 C11 . 3_767 121.7(3)
C9 C10 H10 . . 119.1
C11 C10 H10 3_767 . 119.1
C9 C11 C10 . 3_767 120.7(3)
C9 C11 H11 . . 119.7
C10 C11 H11 3_767 . 119.7
O1 Cu1 O1 3_657 . 180.00(13)
O1 Cu1 O2 3_657 . 91.02(10)
O1 Cu1 O2 . . 88.98(10)
O1 Cu1 O2 3_657 3_657 88.98(10)
O1 Cu1 O2 . 3_657 91.02(10)
O2 Cu1 O2 . 3_657 180.0000(10)
O1 Cu1 O3 3_657 . 89.98(10)
O1 Cu1 O3 . . 90.02(10)
O2 Cu1 O3 . . 55.75(7)
O2 Cu1 O3 3_657 . 124.25(7)
O1 Cu1 O3 3_657 3_657 90.02(10)
O1 Cu1 O3 . 3_657 89.98(10)
O2 Cu1 O3 . 3_657 124.25(7)
O2 Cu1 O3 3_657 3_657 55.75(7)
O3 Cu1 O3 . 3_657 180.0
O1 Cu1 C1 3_657 3_657 89.14(10)
O1 Cu1 C1 . 3_657 90.86(10)
O2 Cu1 C1 . 3_657 152.03(9)
O2 Cu1 C1 3_657 3_657 27.97(9)
O3 Cu1 C1 . 3_657 152.22(7)
O3 Cu1 C1 3_657 3_657 27.78(7)
C7 N1 C8 . . 123.9(2)
C7 N1 H1 . . 114.5
C8 N1 H1 . . 120.0
Cu1 O1 H1A . . 112.8
Cu1 O1 H1B . . 112.1
H1A O1 H1B . . 108.2
C1 O2 Cu1 . . 104.92(17)
C1 O3 Cu1 . . 78.92(16)
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
C1 O3 . 1.257(3) ?
C1 O2 . 1.284(4) ?
C1 C2 . 1.493(4) ?
C2 C3 . 1.405(4) ?
C2 C7 . 1.413(4) ?
C3 C4 . 1.378(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.383(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.376(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.413(4) ?
C6 H6 . 0.9300 ?
C7 N1 . 1.372(4) ?
C8 N1 . 1.450(4) ?
C8 C9 . 1.521(4) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.370(4) ?
C9 C11 . 1.379(4) ?
C10 C11 3_767 1.389(5) ?
C10 H10 . 0.9300 ?
C11 C10 3_767 1.389(5) ?
C11 H11 . 0.9300 ?
Cu1 O1 3_657 1.992(3) ?
Cu1 O1 . 1.992(3) y
Cu1 O2 . 2.006(2) y
Cu1 O2 3_657 2.006(2) ?
Cu1 O3 . 2.582(2) y
Cu1 O3 3_657 2.582(2) ?
Cu1 C1 3_657 2.646(3) ?
N1 H1 . 0.8420 ?
O1 H1A . 0.8500 ?
O1 H1B . 0.8500 ?
O4 H4A . 0.8500 ?
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
N1 H1 O3 . 0.84 2.00 2.676(3) 137.3
O1 H1A O3 1_545 0.85 2.17 3.011(3) 173.7
O1 H1B O4 3_657 0.85 2.28 3.104(3) 163.6
O4 H4A O2 1_565 0.85 2.03 2.855(3) 162.5
