#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/21/2232147.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_2232147
loop_
_publ_author_name
'Xu, Qian'
_publ_section_title
;
 catena-Poly[[bis(1-ethyl-1H-imidazole-κN³)copper(II)]-μ-oxalato-κ⁴O¹,O²:O^1'^,O^2'^]
;
_journal_coeditor_code           BG2425
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1585
_journal_paper_doi               10.1107/S1600536811043121
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C2 O4) (C5 H8 N2)2]'
_chemical_formula_moiety         'C12 H16 Cu N4 O4'
_chemical_formula_sum            'C12 H16 Cu N4 O4'
_chemical_formula_weight         343.83
_chemical_name_systematic
;
catena-Poly[[bis(1-ethyl-1Himidazole-κN³)copper(II)]-
μ-oxalato-κ⁴O¹,O²:O^1'^,O^2'^]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.6200(11)
_cell_length_b                   8.8577(18)
_cell_length_c                   14.481(3)
_cell_measurement_reflns_used    1653
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      2.2882
_cell_volume                     716.2(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCXmini'
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7300
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.328
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0400
_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)+(0.0361P)²+0.3394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                1267
_reflns_number_total             1653
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bg2425.cif
_cod_data_source_block           I
_cod_original_cell_volume        716.2(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232147
_cod_database_fobs_code          2232147
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_symmetry_multiplicity
Cu Cu1 0.0000 0.5000 0.5000 0.02341(16) Uani d S 1 2
C C1 0.0677(5) 0.4366(4) 0.3025(2) 0.0326(7) Uani d . 1 1
H H1 0.1452 0.3463 0.3194 0.039 Uiso calc R 1 1
C C2 -0.1151(5) 0.6469(4) 0.3090(2) 0.0365(7) Uani d . 1 1
H H2 -0.1900 0.7304 0.3318 0.044 Uiso calc R 1 1
C C3 -0.0853(6) 0.6229(4) 0.2184(2) 0.0397(8) Uani d . 1 1
H H3 -0.1337 0.6861 0.1685 0.048 Uiso calc R 1 1
C C4 0.1083(6) 0.4132(4) 0.1331(2) 0.0439(8) Uani d . 1 1
H H4A -0.0227 0.4136 0.0833 0.053 Uiso calc R 1 1
H H4B 0.1477 0.3088 0.1482 0.053 Uiso calc R 1 1
C C5 0.3213(7) 0.4885(4) 0.0999(3) 0.0534(9) Uani d . 1 1
H H5A 0.2801 0.5899 0.0809 0.080 Uiso calc R 1 1
H H5B 0.3701 0.4333 0.0482 0.080 Uiso calc R 1 1
H H5C 0.4505 0.4906 0.1494 0.080 Uiso calc R 1 1
C C6 0.4839(4) 0.4123(3) 0.49195(17) 0.0210(5) Uani d . 1 1
N N1 -0.0177(4) 0.5292(3) 0.36168(15) 0.0282(6) Uani d . 1 1
N N2 0.0296(4) 0.4876(3) 0.21516(16) 0.0339(6) Uani d . 1 1
O O1 0.3372(3) 0.6619(2) 0.52150(13) 0.0291(5) Uani d . 1 1
O O2 0.2754(3) 0.3599(2) 0.49398(12) 0.0259(4) Uani d . 1 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_1
_geom_angle_site_symmetry_3
_geom_angle
O2 Cu1 O2 . 3_566 180.0000(10)
O2 Cu1 N1 . . 89.27(8)
O2 Cu1 N1 3_566 . 90.73(8)
O2 Cu1 N1 . 3_566 90.73(8)
O2 Cu1 N1 3_566 3_566 89.27(8)
N1 Cu1 N1 . 3_566 180.0000(10)
O2 Cu1 O1 . 3_566 103.35(7)
O2 Cu1 O1 3_566 3_566 76.65(7)
N1 Cu1 O1 . 3_566 89.94(8)
N1 Cu1 O1 3_566 3_566 90.06(8)
O2 Cu1 O1 . . 76.65(7)
O2 Cu1 O1 3_566 . 103.35(7)
N1 Cu1 O1 . . 90.06(8)
N1 Cu1 O1 3_566 . 89.94(8)
O1 Cu1 O1 3_566 . 180.00(7)
N1 C1 N2 . . 112.0(3)
N1 C1 H1 . . 124.0
N2 C1 H1 . . 124.0
C3 C2 N1 . . 109.5(3)
C3 C2 H2 . . 125.2
N1 C2 H2 . . 125.2
C2 C3 N2 . . 106.3(3)
C2 C3 H3 . . 126.8
N2 C3 H3 . . 126.8
N2 C4 C5 . . 112.7(3)
N2 C4 H4A . . 109.1
C5 C4 H4A . . 109.1
N2 C4 H4B . . 109.1
C5 C4 H4B . . 109.1
H4A C4 H4B . . 107.8
C4 C5 H5A . . 109.5
C4 C5 H5B . . 109.5
H5A C5 H5B . . 109.5
C4 C5 H5C . . 109.5
H5A C5 H5C . . 109.5
H5B C5 H5C . . 109.5
O1 C6 O2 3_666 . 125.6(2)
O1 C6 C6 3_666 3_666 117.7(3)
O2 C6 C6 . 3_666 116.7(3)
C1 N1 C2 . . 105.3(2)
C1 N1 Cu1 . . 126.0(2)
C2 N1 Cu1 . . 128.6(2)
C1 N2 C3 . . 106.8(2)
C1 N2 C4 . . 125.6(3)
C3 N2 C4 . . 127.5(3)
C6 O1 Cu1 3_666 . 108.12(16)
C6 O2 Cu1 . . 119.93(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 O2 . 1.9935(18)
Cu1 O2 3_566 1.9935(18)
Cu1 N1 . 2.011(2)
Cu1 N1 3_566 2.011(2)
Cu1 O1 3_566 2.3684(18)
Cu1 O1 . 2.3684(19)
C1 N1 . 1.316(4)
C1 N2 . 1.337(4)
C1 H1 . 0.9300
C2 C3 . 1.359(4)
C2 N1 . 1.368(4)
C2 H2 . 0.9300
C3 N2 . 1.365(4)
C3 H3 . 0.9300
C4 N2 . 1.470(4)
C4 C5 . 1.497(4)
C4 H4A . 0.9700
C4 H4B . 0.9700
C5 H5A . 0.9600
C5 H5B . 0.9600
C5 H5C . 0.9600
C6 O1 3_666 1.235(3)
C6 O2 . 1.264(3)
C6 C6 3_666 1.579(5)
O1 C6 3_666 1.235(3)
