#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:20:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179625 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/89/4508932.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_4508932
loop_
_publ_author_name
'Wen, Li-Li'
'Lu, Zhen-Da'
'Ren, Xiao-Ming'
'Duan, Chun-Ying'
'Meng, Qing-Jin'
'Gao, Song'
_publ_section_title
;
 Metal-Organic Coordination Polymers Containing Pyridine-2,3-dicarboxylic
 AcidN-Oxide (2,3-PDCO)
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              227
_journal_paper_doi               10.1021/cg800329k
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C12 H9 N2 O6 Zn'
_chemical_formula_sum            'C12 H9 N2 O6 Zn'
_chemical_formula_weight         342.58
_chemical_name_systematic
; 
 ? 
;
_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                 100.897(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.455(3)
_cell_length_b                   7.0946(17)
_cell_length_c                   14.054(3)
_cell_measurement_reflns_used    758
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      3.32
_cell_volume                     1219.5(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6284
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    2.046
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            colouress
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0514P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                2033
_reflns_number_total             2384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800329ksup6.cif
_cod_data_source_block           1234
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_H-M      P21/n
_cod_database_code               4508932
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_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
Zn1 Zn 0.52324(3) 1.05757(5) 0.17676(2) 0.02654(15) Uani 1 1 d .
C1 C 0.3751(3) 0.7608(5) 0.1507(2) 0.0295(7) Uani 1 1 d .
C2 C 0.3354(2) 0.5860(4) 0.0928(2) 0.0257(7) Uani 1 1 d .
C3 C 0.3371(2) 0.5761(4) -0.0056(2) 0.0229(7) Uani 1 1 d .
C4 C 0.3623(3) 0.7380(4) -0.0681(2) 0.0281(7) Uani 1 1 d .
C5 C 0.2759(3) 0.2604(5) -0.0102(2) 0.0324(8) Uani 1 1 d .
H5 H 0.2590 0.1491 -0.0447 0.039 Uiso 1 1 calc R
C6 C 0.2708(3) 0.2687(5) 0.0869(3) 0.0349(8) Uani 1 1 d .
H6 H 0.2485 0.1639 0.1179 0.042 Uiso 1 1 calc R
C7 C 0.2987(3) 0.4321(4) 0.1377(3) 0.0321(8) Uani 1 1 d .
H7 H 0.2930 0.4394 0.2026 0.039 Uiso 1 1 calc R
C8 C 0.4588(3) 1.1558(6) 0.3649(3) 0.0464(10) Uani 1 1 d .
H8 H 0.4291 1.0352 0.3607 0.056 Uiso 1 1 calc R
C9 C 0.4553(3) 1.2624(6) 0.4466(3) 0.0486(11) Uani 1 1 d .
H9 H 0.4229 1.2133 0.4957 0.058 Uiso 1 1 calc R
C10 C 0.4998(2) 1.4414(4) 0.4558(2) 0.0268(7) Uani 1 1 d .
C11 C 0.5424(3) 1.5077(5) 0.3786(2) 0.0328(7) Uani 1 1 d .
H11 H 0.5707 1.6292 0.3799 0.039 Uiso 1 1 calc R
C12 C 0.5429(3) 1.3931(5) 0.2994(2) 0.0316(8) Uani 1 1 d .
H12 H 0.5728 1.4400 0.2484 0.038 Uiso 1 1 calc R
N1 N 0.3058(2) 0.4153(4) -0.05460(18) 0.0258(6) Uani 1 1 d .
N2 N 0.5027(2) 1.2191(4) 0.29228(18) 0.0292(6) Uani 1 1 d .
O1 O 0.42313(19) 0.8797(3) 0.10590(16) 0.0358(6) Uani 1 1 d .
O2 O 0.3617(2) 0.7752(4) 0.23408(18) 0.0531(7) Uani 1 1 d .
O3 O 0.45776(18) 0.7403(3) -0.08741(16) 0.0366(6) Uani 1 1 d .
O4 O 0.2872(2) 0.8469(3) -0.09745(17) 0.0429(6) Uani 1 1 d .
O5 O 0.30156(19) 0.4104(3) -0.15036(15) 0.0328(5) Uani 1 1 d .
O6 O 0.63541(18) 0.8842(3) 0.24746(16) 0.0332(5) Uani 1 1 d .
H6A H 0.6539 0.8055 0.2079 0.040 Uiso 1 1 d R
H6D H 0.6909 0.9472 0.2743 0.040 Uiso 1 1 d R
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 Zn1 O3 107.22(10) . 3_675
O1 Zn1 O6 100.34(11) . .
O3 Zn1 O6 128.29(9) 3_675 .
O1 Zn1 N2 128.01(10) . .
O3 Zn1 N2 98.51(11) 3_675 .
O6 Zn1 N2 97.59(10) . .
O2 C1 O1 125.8(3) . .
O2 C1 C2 119.7(3) . .
O1 C1 C2 114.4(3) . .
C7 C2 C3 119.0(3) . .
C7 C2 C1 120.2(3) . .
C3 C2 C1 120.8(3) . .
N1 C3 C2 119.5(3) . .
N1 C3 C4 114.6(3) . .
C2 C3 C4 125.7(3) . .
O4 C4 O3 127.4(3) . .
O4 C4 C3 116.5(3) . .
O3 C4 C3 116.0(3) . .
N1 C5 C6 119.4(3) . .
N1 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C7 C6 C5 119.7(3) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C6 C7 C2 120.2(3) . .
C6 C7 H7 119.9 . .
C2 C7 H7 119.9 . .
N2 C8 C9 122.5(3) . .
N2 C8 H8 118.7 . .
C9 C8 H8 118.7 . .
C8 C9 C10 120.3(3) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C11 C10 C9 116.6(3) . .
C11 C10 C10 121.6(4) . 3_686
C9 C10 C10 121.8(4) . 3_686
C10 C11 C12 119.7(3) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
N2 C12 C11 123.4(3) . .
N2 C12 H12 118.3 . .
C11 C12 H12 118.3 . .
O5 N1 C5 118.8(3) . .
O5 N1 C3 119.2(2) . .
C5 N1 C3 122.0(3) . .
C12 N2 C8 117.5(3) . .
C12 N2 Zn1 118.7(2) . .
C8 N2 Zn1 123.7(2) . .
C1 O1 Zn1 120.1(2) . .
C4 O3 Zn1 112.3(2) . 3_675
Zn1 O6 H6A 109.4 . .
Zn1 O6 H6D 109.5 . .
H6A O6 H6D 109.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.916(2) .
Zn1 O3 1.950(2) 3_675
Zn1 O6 1.982(2) .
Zn1 N2 2.042(3) .
C1 O2 1.218(4) .
C1 O1 1.268(4) .
C1 C2 1.515(4) .
C2 C7 1.381(4) .
C2 C3 1.388(4) .
C3 N1 1.352(4) .
C3 C4 1.514(4) .
C4 O4 1.223(4) .
C4 O3 1.269(4) .
C5 N1 1.350(4) .
C5 C6 1.380(5) .
C5 H5 0.9300 .
C6 C7 1.371(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 N2 1.324(4) .
C8 C9 1.382(5) .
C8 H8 0.9300 .
C9 C10 1.382(5) .
C9 H9 0.9300 .
C10 C11 1.377(4) .
C10 C10 1.495(6) 3_686
C11 C12 1.379(4) .
C11 H11 0.9300 .
C12 N2 1.329(4) .
C12 H12 0.9300 .
N1 O5 1.337(3) .
O3 Zn1 1.950(2) 3_675
O6 H6A 0.8500 .
O6 H6D 0.8499 .
