#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/09/2230913.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_2230913
loop_
_publ_author_name
'Wang, Pin-Ning'
'Yeh, Chun-Wei'
'Tsai, Hui-An'
'Wang, Ju-Chun'
'Suen, Maw-Cherng'
_publ_section_title
;
 catena-Poly[[bis(nitrato-κO)copper(II)]-μ-1,4-bis(4,5-dihydro-1,3-oxazol-2-yl)benzene-κ²N:N']
;
_journal_coeditor_code           XU5198
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m881
_journal_paper_doi               10.1107/S1600536811020605
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (N O3)2 (C12 H12 N2 O2)]'
_chemical_formula_moiety         'C12 H12 Cu N4 O8'
_chemical_formula_sum            'C12 H12 Cu N4 O8'
_chemical_formula_weight         403.80
_chemical_name_systematic
;
catena-Poly[[bis(nitrato-κO)copper(II)]-
μ-1,4-bis(4,5-dihydro-1,3-oxazol-2-yl)benzene-κ²N:N']
;
_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           SHELXL97
_cell_angle_alpha                90.393(2)
_cell_angle_beta                 103.556(2)
_cell_angle_gamma                114.314(2)
_cell_formula_units_Z            1
_cell_length_a                   6.5240(8)
_cell_length_b                   7.5852(8)
_cell_length_c                   8.3161(8)
_cell_measurement_reflns_used    1976
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.5
_cell_volume                     362.09(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction
;
SAINT (Bruker, 1997) and SHELXTL (Sheldrick, 2008)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2053
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             205
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.439
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0339
_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)+(0.0698P)²+0.1776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                1384
_reflns_number_total             1392
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu5198.cif
_cod_data_source_block           I
_cod_database_code               2230913
_cod_database_fobs_code          2230913
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.5000 0.5000 0.5000 0.02820(18) Uani d S 1 2 . .
N N1 0.5908(3) 0.6368(3) 0.3097(2) 0.0301(4) Uani d . 1 1 A .
N N2 0.5360(5) 0.1919(3) 0.3813(3) 0.0423(5) Uani d . 1 1 . .
O O1 0.6228(3) 0.7793(3) 0.0775(2) 0.0392(4) Uani d . 1 1 A .
O O2 0.6917(12) 0.3558(9) 0.4788(8) 0.0408(11) Uani d P 0.60 1 A 1
O O3 0.3378(13) 0.1675(8) 0.3452(9) 0.0520(14) Uani d P 0.60 1 A 1
O O4 0.6161(11) 0.0764(7) 0.3539(7) 0.0586(12) Uani d P 0.60 1 A 1
O O2' 0.719(2) 0.3108(16) 0.4449(13) 0.050(2) Uani d P 0.40 1 A 2
O O3' 0.3542(17) 0.2391(10) 0.3667(12) 0.0364(15) Uani d P 0.40 1 A 2
O O4' 0.4801(17) 0.0347(11) 0.2945(10) 0.0634(19) Uani d P 0.40 1 A 2
C C1 0.8447(4) 0.7532(4) 0.3336(4) 0.0412(6) Uani d . 1 1 . .
H H1A 0.9246 0.6695 0.3378 0.049 Uiso calc R 1 1 A .
H H1B 0.9119 0.8426 0.4353 0.049 Uiso calc R 1 1 . .
C C2 0.8593(4) 0.8615(4) 0.1836(4) 0.0423(6) Uani d . 1 1 A .
H H2A 0.9139 0.9999 0.2149 0.051 Uiso calc R 1 1 . .
H H2B 0.9643 0.8423 0.1273 0.051 Uiso calc R 1 1 . .
C C3 0.4874(4) 0.6623(3) 0.1666(3) 0.0282(4) Uani d . 1 1 . .
C C4 0.2358(4) 0.5773(3) 0.0837(3) 0.0281(4) Uani d . 1 1 A .
C C5 0.0729(4) 0.4320(4) 0.1458(3) 0.0430(6) Uani d . 1 1 . .
H H5A 0.1211 0.3858 0.2442 0.052 Uiso calc R 1 1 A .
C C6 0.1608(4) 0.6452(4) -0.0632(3) 0.0398(6) Uani d . 1 1 . .
H H6A 0.2687 0.7432 -0.1060 0.048 Uiso calc R 1 1 A .
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
N1 Cu N1 2_666 . 180.0 ?
N1 Cu O3' 2_666 2_666 92.7(3) ?
N1 Cu O3' . 2_666 87.3(3) ?
N1 Cu O3' 2_666 . 87.3(3) ?
N1 Cu O3' . . 92.7(3) ?
O3' Cu O3' 2_666 . 180.0000(10) ?
N1 Cu O2 2_666 2_666 88.6(2) ?
N1 Cu O2 . 2_666 91.4(2) ?
O3' Cu O2 2_666 2_666 59.4(3) ?
O3' Cu O2 . 2_666 120.6(3) ?
N1 Cu O2 2_666 . 91.4(2) ?
N1 Cu O2 . . 88.6(2) ?
O3' Cu O2 2_666 . 120.6(3) ?
O3' Cu O2 . . 59.4(3) ?
O2 Cu O2 2_666 . 180.000(2) ?
C3 N1 C1 . . 107.4(2) ?
C3 N1 Cu . . 137.12(16) ?
C1 N1 Cu . . 115.40(16) ?
O2' N2 O3 . . 139.9(5) ?
O2' N2 O4 . . 91.9(5) ?
O3 N2 O4 . . 128.1(4) ?
O2' N2 O4' . . 129.2(6) ?
O3 N2 O4' . . 90.1(6) ?
O4 N2 O4' . . 39.0(4) ?
O2' N2 O2 . . 23.8(4) ?
O3 N2 O2 . . 117.1(4) ?
O4 N2 O2 . . 114.4(4) ?
O4' N2 O2 . . 152.8(6) ?
O2' N2 O3' . . 117.1(5) ?
O3 N2 O3' . . 22.9(3) ?
O4 N2 O3' . . 150.9(5) ?
O4' N2 O3' . . 112.3(6) ?
O2 N2 O3' . . 94.6(4) ?
C3 O1 C2 . . 106.60(19) ?
N2 O2 Cu . . 103.0(4) ?
N2 O3' Cu . . 103.0(5) ?
N1 C1 C2 . . 103.7(2) ?
N1 C1 H1A . . 111.0 ?
C2 C1 H1A . . 111.0 ?
N1 C1 H1B . . 111.0 ?
C2 C1 H1B . . 111.0 ?
H1A C1 H1B . . 109.0 ?
O1 C2 C1 . . 104.80(19) ?
O1 C2 H2A . . 110.8 ?
C1 C2 H2A . . 110.8 ?
O1 C2 H2B . . 110.8 ?
C1 C2 H2B . . 110.8 ?
H2A C2 H2B . . 108.9 ?
N1 C3 O1 . . 116.8(2) ?
N1 C3 C4 . . 128.7(2) ?
O1 C3 C4 . . 114.5(2) ?
C5 C4 C6 . . 119.0(2) ?
C5 C4 C3 . . 122.5(2) ?
C6 C4 C3 . . 118.5(2) ?
C6 C5 C4 2_565 . 120.6(2) ?
C6 C5 H5A 2_565 . 119.7 ?
C4 C5 H5A . . 119.7 ?
C5 C6 C4 2_565 . 120.4(2) ?
C5 C6 H6A 2_565 . 119.8 ?
C4 C6 H6A . . 119.8 ?
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
Cu N1 2_666 1.971(2) ?
Cu N1 . 1.971(2) y
Cu O2 2_666 2.005(5) ?
Cu O2 . 2.005(5) y
Cu O3' 2_666 1.994(6) ?
Cu O3' . 1.994(6) y
N1 C3 . 1.282(3) ?
N1 C1 . 1.484(3) ?
N2 O2' . 1.152(12) ?
N2 O3 . 1.190(8) ?
N2 O4 . 1.234(5) ?
N2 O4' . 1.258(7) ?
N2 O2 . 1.340(7) ?
N2 O3' . 1.354(10) ?
O1 C3 . 1.337(3) ?
O1 C2 . 1.453(3) ?
C1 C2 . 1.498(4) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.476(3) ?
C4 C5 . 1.383(3) ?
C4 C6 . 1.390(3) ?
C5 C6 2_565 1.381(4) ?
C5 H5A . 0.9300 ?
C6 C5 2_565 1.381(4) ?
C6 H6A . 0.9300 ?
