#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/87/4508756.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4508756
loop_
_publ_author_name
'García-Couceiro, Urko'
'Castillo, Oscar'
'Luque, Antonio'
'García-Terán, Juan P.'
'Beobide, Garikoitz'
'Román, Pascual'
_publ_contact_author
;
 Oscar Castillo. Departamento de Quimica Inorganica. 
 Facultad de Ciencia y Tecnologia
 Universidad del Pais Vasco,  Apdo. 644, E-48080 Bilbao, Spain
;
_publ_section_title
;
 Rational Design of 2D Magnetic Metal−Organic Coordination Polymers
 Assembled from Oxalato and Dipyridyl Spacers
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1839
_journal_paper_doi               10.1021/cg0601608
_journal_volume                  6
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C14 H10 N2 O4 Zn'
_chemical_formula_structural     'C14 H10 N2 O4 Zn'
_chemical_formula_sum            'C14 H10 N2 O4 Zn'
_chemical_formula_weight         335.63
_chemical_name_systematic
;
catena-[(mu-oxalato)(mu-1,2-bis(4-pyridyl)ethylene)Zinc(II)]
;
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.377(2)
_cell_length_b                   10.198(4)
_cell_length_c                   13.688(5)
_cell_measurement_reflns_used    2845
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      4.00
_cell_volume                     750.6(5)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altamore et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  Xcalibur
_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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.2246
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2845
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         4.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_T_max  0.95170
_exptl_absorpt_correction_T_min  0.88693
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2003)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      1.49(1)
_exptl_crystal_density_method    'flotation method'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.778
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         553
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.774
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0625
_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)+(0.0547P)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                260
_reflns_number_total             553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0601608sup1.cif
_cod_data_source_block           compound6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-I 22'
_cod_original_sg_symbol_H-M      Immm
_cod_database_code               4508756
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.0000 0.0000 0.5000 0.0297(7) Uani 1 8 d S . .
O1 O -0.2951(8) -0.1331(4) 0.5000 0.0346(13) Uani 1 2 d S A .
C1 C -0.5000 -0.0765(9) 0.5000 0.029(2) Uani 1 4 d S . .
N11 N 0.0000 -0.005(5) 0.6579(6) 0.044(3) Uiso 0.5 2 d SD A -1
C12 C 0.0000 0.107(6) 0.704(2) 0.08(3) Uiso 0.50 2 d SPD A -1
H12 H 0.0000 0.1806 0.6642 0.095 Uiso 0.50 2 calc SPR A -1
C13 C 0.0000 0.133(2) 0.8044(18) 0.077(10) Uiso 0.50 2 d SPD A -1
H13 H 0.0000 0.2181 0.8294 0.093 Uiso 0.50 2 calc SPR A -1
C14 C 0.0000 0.0254(15) 0.8621(10) 0.055(4) Uiso 0.50 2 d SPD A -1
C15 C 0.0000 -0.093(3) 0.8145(17) 0.072(9) Uiso 0.50 2 d SPD A -1
H15 H 0.0000 -0.1679 0.8528 0.087 Uiso 0.50 2 calc SPR A -1
C16 C 0.0000 -0.110(5) 0.7120(18) 0.06(3) Uiso 0.50 2 d SPD A -1
H16 H 0.0000 -0.1931 0.6842 0.071 Uiso 0.50 2 calc SPR A -1
C17 C 0.0000 0.0490(12) 0.9697(10) 0.069(6) Uiso 0.50 2 d SP A -1
H17 H 0.0000 0.1394 1.0000 0.082 Uiso 1 4 d S B -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_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn 0.0253(11) 0.0359(12) 0.0280(11) 0.000 0.000 0.000
O1 0.023(3) 0.030(3) 0.051(3) 0.000 0.000 0.008(2)
C1 0.033(7) 0.029(6) 0.026(6) 0.000 0.000 0.000
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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn O1 98.9(2) . 11
O1 Zn O1 180.0 . 9_556
O1 Zn O1 81.1(2) 11 9_556
O1 Zn O1 81.1(2) . 3_556
O1 Zn O1 180.000(1) 11 3_556
O1 Zn O1 98.9(2) 9_556 3_556
O1 Zn N11 89.2(9) . .
O1 Zn N11 89.2(9) 11 .
O1 Zn N11 90.8(9) 9_556 .
O1 Zn N11 90.8(9) 3_556 .
O1 Zn N11 90.8(9) . 9_556
O1 Zn N11 90.8(9) 11 9_556
O1 Zn N11 89.2(9) 9_556 9_556
O1 Zn N11 89.2(9) 3_556 9_556
N11 Zn N11 180.000(2) . 9_556
C1 O1 Zn 111.8(5) . .
O1 C1 O1 124.6(9) 11_455 .
O1 C1 C1 117.7(4) 11_455 9_456
O1 C1 C1 117.7(4) . 9_456
C12 N11 C16 116.3(14) . .
C12 N11 Zn 117.9(19) . .
C16 N11 Zn 125.9(19) . .
N11 C12 C13 130(4) . .
N11 C12 H12 114.9 . .
C13 C12 H12 114.9 . .
C14 C13 C12 115(3) . .
C14 C13 H13 122.7 . .
C12 C13 H13 122.7 . .
C13 C14 C15 115.9(14) . .
C13 C14 C17 116.4(16) . .
C15 C14 C17 127.7(15) . .
C14 C15 C16 126(3) . .
C14 C15 H15 117.2 . .
C16 C15 H15 117.2 . .
N11 C16 C15 117(3) . .
N11 C16 H16 121.3 . .
C15 C16 H16 121.3 . .
C14 C17 H17 123.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn O1 2.088(4) .
Zn O1 2.088(4) 11
Zn O1 2.088(4) 9_556
Zn O1 2.088(4) 3_556
Zn N11 2.162(8) .
Zn N11 2.162(8) 9_556
O1 C1 1.244(6) .
C1 O1 1.244(6) 11_455
C1 C1 1.560(18) 9_456
N11 C12 1.302(16) .
N11 C16 1.304(16) .
C12 C13 1.398(19) .
C12 H12 0.9300 .
C13 C14 1.354(19) .
C13 H13 0.9300 .
C14 C15 1.369(19) .
C14 C17 1.492(18) .
C15 C16 1.41(2) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 H17 1.0114 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13 O1 0.93 2.99 3.75(3) 139.3 8_456
C13 H13 O1 0.93 2.99 3.75(3) 139.3 5
C15 H15 O1 0.93 3.06 3.93(3) 156.6 6_445
C15 H15 O1 0.93 3.06 3.93(3) 156.6 7_546
C17 H17 O1 1.01 2.57 3.449(12) 145.4 8_456
C17 H17 O1 1.01 2.57 3.449(12) 145.4 5
