#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/62/2216203.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_2216203
loop_
_publ_author_name
'Wen-Hui Li'
_publ_section_title
catena-Poly[[{2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenolato}copper(II)]-μ-acetato]
_journal_coeditor_code           AT2461
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2982
_journal_page_last               m2983
_journal_paper_doi               10.1107/S1600536807057376
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C12 H16 N3 O3) (C2 H3 O2)]'
_chemical_formula_moiety         'C14 H19 Cu N3 O5'
_chemical_formula_sum            'C14 H19 Cu N3 O5'
_chemical_formula_weight         372.86
_chemical_name_systematic
;
catena-Poly[[{2-[3-(dimethylamino)propyliminomethyl]-4-
nitrophenolato}copper(II)]-μ-acetato]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.834(3)
_cell_length_b                   11.661(2)
_cell_length_c                   9.988(2)
_cell_measurement_reflns_used    1027
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.3
_cell_volume                     1587.4(6)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0870
_diffrn_reflns_av_sigmaI/netI    0.1418
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9081
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_T_max  0.7665
_exptl_absorpt_correction_T_min  0.7029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.610
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0793
_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)+(0.0706P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1839
_reflns_number_gt                2037
_reflns_number_total             3522
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2461.cif
_cod_data_source_block           I
_cod_original_cell_volume        1587.5(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216203
_cod_database_fobs_code          2216203
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Cu Cu1 0.82621(5) 0.77042(6) 0.15549(7) 0.0297(3) Uani d . 1
O O1 0.4913(4) 0.3131(5) 0.2555(6) 0.0722(16) Uani d . 1
O O2 0.6056(5) 0.1905(6) 0.3039(8) 0.105(3) Uani d . 1
O O3 0.8450(3) 0.6052(4) 0.1489(4) 0.0371(11) Uani d . 1
O O4 0.9473(3) 0.7753(4) 0.2908(4) 0.0368(10) Uani d . 1
O O5 0.8694(3) 0.7033(4) 0.4489(4) 0.0398(11) Uani d . 1
N N1 0.6858(4) 0.7516(4) 0.0710(5) 0.0359(13) Uani d . 1
N N2 0.8117(4) 0.9467(4) 0.1846(5) 0.0375(13) Uani d . 1
N N3 0.5767(5) 0.2850(6) 0.2657(7) 0.0584(17) Uani d . 1
C C1 0.6773(4) 0.5540(5) 0.1479(6) 0.0331(14) Uani d . 1
C C2 0.7805(4) 0.5326(5) 0.1707(5) 0.0301(14) Uani d . 1
C C3 0.8105(5) 0.4200(6) 0.2173(6) 0.0438(17) Uani d . 1
H H3 0.8766 0.4006 0.2282 0.053 Uiso calc R 1
C C4 0.7456(5) 0.3407(6) 0.2461(7) 0.0453(17) Uani d . 1
H H4 0.7677 0.2688 0.2781 0.054 Uiso calc R 1
C C5 0.6451(5) 0.3667(6) 0.2278(6) 0.0401(16) Uani d . 1
C C6 0.6122(5) 0.4719(5) 0.1788(6) 0.0384(15) Uani d . 1
H H6 0.5455 0.4884 0.1661 0.046 Uiso calc R 1
C C7 0.6381(4) 0.6600(6) 0.0865(6) 0.0363(15) Uani d . 1
H H7 0.5708 0.6619 0.0547 0.044 Uiso calc R 1
C C8 0.6331(5) 0.8417(6) -0.0144(7) 0.0504(19) Uani d . 1
H H8A 0.5644 0.8207 -0.0362 0.061 Uiso calc R 1
H H8B 0.6585 0.8453 -0.0991 0.061 Uiso calc R 1
C C9 0.6408(5) 0.9577(6) 0.0489(7) 0.055(2) Uani d . 1
H H9A 0.6170 0.9539 0.1347 0.065 Uiso calc R 1
H H9B 0.5986 1.0102 -0.0099 0.065 Uiso calc R 1
C C10 0.7438(5) 1.0050(6) 0.0742(7) 0.0496(18) Uani d . 1
H H10A 0.7706 0.9991 -0.0092 0.060 Uiso calc R 1
H H10B 0.7410 1.0858 0.0964 0.060 Uiso calc R 1
C C11 0.7785(6) 0.9636(6) 0.3160(6) 0.057(2) Uani d . 1
H H11A 0.7702 1.0440 0.3311 0.085 Uiso calc R 1
H H11B 0.8266 0.9329 0.3878 0.085 Uiso calc R 1
H H11C 0.7172 0.9248 0.3147 0.085 Uiso calc R 1
C C12 0.9085(5) 1.0048(6) 0.1915(8) 0.056(2) Uani d . 1
H H12A 0.9020 1.0846 0.2119 0.084 Uiso calc R 1
H H12B 0.9303 0.9972 0.1057 0.084 Uiso calc R 1
H H12C 0.9556 0.9700 0.2615 0.084 Uiso calc R 1
C C13 1.0367(5) 0.7595(6) 0.5095(7) 0.054(2) Uani d . 1
H H13A 1.0349 0.8321 0.5545 0.081 Uiso calc R 1
H H13B 1.0914 0.7581 0.4619 0.081 Uiso calc R 1
H H13C 1.0437 0.6990 0.5757 0.081 Uiso calc R 1
C C14 0.9432(5) 0.7429(5) 0.4103(6) 0.0332(15) Uani d . 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'
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_3
_geom_angle
_geom_angle_publ_flag
O3 Cu1 O4 . 87.07(17) y
O3 Cu1 N1 . 90.17(18) y
O4 Cu1 N1 . 161.58(19) y
O3 Cu1 N2 . 173.93(19) y
O4 Cu1 N2 . 88.09(19) y
N1 Cu1 N2 . 93.3(2) y
O3 Cu1 O5 4_575 92.62(16) y
O4 Cu1 O5 4_575 107.21(17) y
N1 Cu1 O5 4_575 91.10(18) y
N2 Cu1 O5 4_575 92.32(18) y
C2 O3 Cu1 . 123.4(4) ?
C14 O4 Cu1 . 118.0(4) ?
C14 O5 Cu1 4_576 126.3(4) ?
C7 N1 C8 . 116.9(5) ?
C7 N1 Cu1 . 121.8(4) ?
C8 N1 Cu1 . 121.3(4) ?
C11 N2 C10 . 110.3(5) ?
C11 N2 C12 . 108.2(5) ?
C10 N2 C12 . 105.9(5) ?
C11 N2 Cu1 . 107.9(4) ?
C10 N2 Cu1 . 114.2(4) ?
C12 N2 Cu1 . 110.2(4) ?
O2 N3 O1 . 122.4(7) ?
O2 N3 C5 . 119.3(7) ?
O1 N3 C5 . 118.3(6) ?
C6 C1 C2 . 120.9(6) ?
C6 C1 C7 . 118.3(6) ?
C2 C1 C7 . 120.7(6) ?
O3 C2 C1 . 124.4(6) ?
O3 C2 C3 . 119.5(6) ?
C1 C2 C3 . 116.0(6) ?
C4 C3 C2 . 122.0(6) ?
C4 C3 H3 . 119.0 ?
C2 C3 H3 . 119.0 ?
C3 C4 C5 . 120.2(6) ?
C3 C4 H4 . 119.9 ?
C5 C4 H4 . 119.9 ?
C6 C5 C4 . 120.1(6) ?
C6 C5 N3 . 119.6(6) ?
C4 C5 N3 . 120.3(6) ?
C5 C6 C1 . 120.7(6) ?
C5 C6 H6 . 119.7 ?
C1 C6 H6 . 119.7 ?
N1 C7 C1 . 127.0(6) ?
N1 C7 H7 . 116.5 ?
C1 C7 H7 . 116.5 ?
N1 C8 C9 . 114.3(5) ?
N1 C8 H8A . 108.7 ?
C9 C8 H8A . 108.7 ?
N1 C8 H8B . 108.7 ?
C9 C8 H8B . 108.7 ?
H8A C8 H8B . 107.6 ?
C8 C9 C10 . 113.5(6) ?
C8 C9 H9A . 108.9 ?
C10 C9 H9A . 108.9 ?
C8 C9 H9B . 108.9 ?
C10 C9 H9B . 108.9 ?
H9A C9 H9B . 107.7 ?
N2 C10 C9 . 114.6(5) ?
N2 C10 H10A . 108.6 ?
C9 C10 H10A . 108.6 ?
N2 C10 H10B . 108.6 ?
C9 C10 H10B . 108.6 ?
H10A C10 H10B . 107.6 ?
N2 C11 H11A . 109.5 ?
N2 C11 H11B . 109.5 ?
H11A C11 H11B . 109.5 ?
N2 C11 H11C . 109.5 ?
H11A C11 H11C . 109.5 ?
H11B C11 H11C . 109.5 ?
N2 C12 H12A . 109.5 ?
N2 C12 H12B . 109.5 ?
H12A C12 H12B . 109.5 ?
N2 C12 H12C . 109.5 ?
H12A C12 H12C . 109.5 ?
H12B C12 H12C . 109.5 ?
C14 C13 H13A . 109.5 ?
C14 C13 H13B . 109.5 ?
H13A C13 H13B . 109.5 ?
C14 C13 H13C . 109.5 ?
H13A C13 H13C . 109.5 ?
H13B C13 H13C . 109.5 ?
O5 C14 O4 . 125.4(6) ?
O5 C14 C13 . 120.3(5) ?
O4 C14 C13 . 114.3(6) ?
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 O3 . 1.946(4) y
Cu1 O4 . 1.965(4) y
Cu1 N1 . 1.992(5) y
Cu1 N2 . 2.091(5) y
Cu1 O5 4_575 2.265(4) y
O1 N3 . 1.215(8) ?
O2 N3 . 1.211(8) ?
O3 C2 . 1.276(7) ?
O4 C14 . 1.262(7) ?
O5 C14 . 1.241(7) ?
O5 Cu1 4_576 2.265(4) ?
N1 C7 . 1.280(7) ?
N1 C8 . 1.467(8) ?
N2 C11 . 1.476(8) ?
N2 C10 . 1.485(8) ?
N2 C12 . 1.492(8) ?
N3 C5 . 1.438(9) ?
C1 C6 . 1.385(8) ?
C1 C2 . 1.429(8) ?
C1 C7 . 1.444(9) ?
C2 C3 . 1.431(9) ?
C3 C4 . 1.353(9) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.404(9) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.370(9) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.490(10) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.509(9) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 C14 . 1.502(9) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
