#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:50:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180358 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/27/7202740.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7202740
loop_
_publ_author_name
'Wu, Wei-Ping'
'Wang, Yao-Yu'
'Wu, Ya-Pan'
'Liu, Jian-Qiang'
'Zeng, Xi-Rui'
'Shi, Qi-Zhen'
'Peng, Shie-Ming'
_publ_section_title
;
 Hydro(solvo)thermal synthesis, structures, luminescence of 2-D
 zinc(ii) and 1-D copper(ii) complexes constructed from
 pyridine-2,6-dicarboxylic acid N-oxide and decarboxylation of the
 ligand
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              753
_journal_paper_doi               10.1039/b701384a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C7 H5 N O6 Zn'
_chemical_formula_weight         264.49
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.5730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8976(5)
_cell_length_b                   5.8184(5)
_cell_length_c                   23.7875(19)
_cell_measurement_reflns_used    865
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      3.61
_cell_volume                     816.22(12)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            4663
_diffrn_reflns_theta_full        27.17
_diffrn_reflns_theta_max         27.17
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.018
_exptl_absorpt_correction_T_max  0.8280
_exptl_absorpt_correction_T_min  0.4480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1806
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0358
_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)+(0.0522P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                1323
_reflns_number_total             1806
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b701384a.txt
_cod_data_source_block           xb0953m
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7202740
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_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
Zn1 Zn 0.25523(7) 0.91826(7) 0.034043(17) 0.02136(16) Uani 1 1 d . . .
N1 N 0.3646(5) 0.5429(5) 0.10981(11) 0.0167(6) Uani 1 1 d . . .
O1 O 0.3777(5) 0.6307(4) 0.05759(10) 0.0248(6) Uani 1 1 d . . .
O2 O 0.1044(5) 0.9688(4) 0.10265(10) 0.0265(6) Uani 1 1 d . . .
O3 O -0.0914(6) 0.8433(6) 0.17513(13) 0.0472(9) Uani 1 1 d . . .
O4 O 0.8381(4) 0.4266(4) 0.06812(11) 0.0229(6) Uani 1 1 d . . .
O5 O 0.6086(4) 0.1399(4) 0.04057(10) 0.0185(5) Uani 1 1 d . . .
O6 O 0.1296(5) 1.2080(4) 0.00556(10) 0.0219(6) Uani 1 1 d D . .
C1 C 0.0609(7) 0.8256(7) 0.14137(15) 0.0247(9) Uani 1 1 d . . .
C2 C 0.2152(6) 0.6154(6) 0.14900(14) 0.0190(8) Uani 1 1 d . . .
C3 C 0.2118(7) 0.4995(7) 0.19996(15) 0.0260(9) Uani 1 1 d . . .
H3 H 0.1109 0.5459 0.2275 0.031 Uiso 1 1 calc R . .
C4 C 0.3555(7) 0.3159(7) 0.21069(15) 0.0282(9) Uani 1 1 d . . .
H4 H 0.3502 0.2383 0.2448 0.034 Uiso 1 1 calc R . .
C5 C 0.5069(7) 0.2503(6) 0.16966(15) 0.0254(9) Uani 1 1 d . . .
H5 H 0.6082 0.1307 0.1764 0.030 Uiso 1 1 calc R . .
C6 C 0.5070(6) 0.3632(6) 0.11877(14) 0.0161(7) Uani 1 1 d . . .
C7 C 0.6659(6) 0.3081(6) 0.07179(14) 0.0171(8) Uani 1 1 d . . .
H6A H 0.064(9) 1.287(8) 0.0303(17) 0.080 Uiso 1 1 d D . .
H6B H 0.202(8) 1.293(8) -0.0168(19) 0.080 Uiso 1 1 d D . .
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
_geom_angle_publ_flag
O2 Zn1 O1 93.62(11) . . ?
O2 Zn1 O6 89.14(11) . . ?
O1 Zn1 O6 176.86(10) . . ?
O2 Zn1 O5 175.76(11) . 3_665 ?
O1 Zn1 O5 87.57(10) . 3_665 ?
O6 Zn1 O5 89.57(10) . 3_665 ?
O2 Zn1 O5 105.68(10) . 1_565 ?
O1 Zn1 O5 97.11(10) . 1_565 ?
O6 Zn1 O5 83.55(10) . 1_565 ?
O5 Zn1 O5 78.18(9) 3_665 1_565 ?
O1 N1 C6 113.4(3) . . ?
O1 N1 C2 124.0(3) . . ?
C6 N1 C2 122.5(3) . . ?
N1 O1 Zn1 125.4(2) . . ?
C1 O2 Zn1 128.6(2) . . ?
C7 O5 Zn1 123.1(2) . 3_665 ?
C7 O5 Zn1 131.4(2) . 1_545 ?
Zn1 O5 Zn1 101.82(9) 3_665 1_545 ?
Zn1 O6 H6A 114(4) . . ?
Zn1 O6 H6B 122(4) . . ?
H6A O6 H6B 111(5) . . ?
O3 C1 O2 125.4(4) . . ?
O3 C1 C2 115.5(3) . . ?
O2 C1 C2 119.0(3) . . ?
N1 C2 C3 117.6(3) . . ?
N1 C2 C1 123.7(3) . . ?
C3 C2 C1 118.5(3) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
N1 C6 C5 120.0(3) . . ?
N1 C6 C7 116.0(3) . . ?
C5 C6 C7 124.0(3) . . ?
O4 C7 O5 127.1(3) . . ?
O4 C7 C6 117.1(3) . . ?
O5 C7 C6 115.8(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.889(2) . ?
Zn1 O1 1.904(2) . ?
Zn1 O6 1.960(2) . ?
Zn1 O5 1.984(2) 3_665 ?
Zn1 O5 2.454(2) 1_565 ?
N1 O1 1.346(3) . ?
N1 C6 1.357(4) . ?
N1 C2 1.357(4) . ?
O2 C1 1.270(5) . ?
O3 C1 1.215(5) . ?
O4 C7 1.231(4) . ?
O5 C7 1.272(4) . ?
O5 Zn1 1.984(2) 3_665 ?
O5 Zn1 2.454(2) 1_545 ?
O6 H6A 0.843(10) . ?
O6 H6B 0.842(10) . ?
C1 C2 1.534(5) . ?
C2 C3 1.388(5) . ?
C3 C4 1.385(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.500(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 O1 Zn1 -166.0(2) . . . . ?
C2 N1 O1 Zn1 17.8(5) . . . . ?
O2 Zn1 O1 N1 -7.4(3) . . . . ?
O6 Zn1 O1 N1 -159.1(19) . . . . ?
O5 Zn1 O1 N1 176.7(3) 3_665 . . . ?
O5 Zn1 O1 N1 99.0(3) 1_565 . . . ?
O1 Zn1 O2 C1 -15.7(3) . . . . ?
O6 Zn1 O2 C1 162.8(3) . . . . ?
O5 Zn1 O2 C1 90.5(15) 3_665 . . . ?
O5 Zn1 O2 C1 -114.1(3) 1_565 . . . ?
Zn1 O2 C1 O3 -155.6(3) . . . . ?
Zn1 O2 C1 C2 27.0(5) . . . . ?
O1 N1 C2 C3 176.2(3) . . . . ?
C6 N1 C2 C3 0.3(5) . . . . ?
O1 N1 C2 C1 -7.5(6) . . . . ?
C6 N1 C2 C1 176.7(3) . . . . ?
O3 C1 C2 N1 166.9(4) . . . . ?
O2 C1 C2 N1 -15.5(6) . . . . ?
O3 C1 C2 C3 -16.9(6) . . . . ?
O2 C1 C2 C3 160.8(4) . . . . ?
N1 C2 C3 C4 0.0(6) . . . . ?
C1 C2 C3 C4 -176.5(4) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C3 C4 C5 C6 -2.0(6) . . . . ?
O1 N1 C6 C5 -177.8(3) . . . . ?
C2 N1 C6 C5 -1.5(5) . . . . ?
O1 N1 C6 C7 5.2(4) . . . . ?
C2 N1 C6 C7 -178.5(3) . . . . ?
C4 C5 C6 N1 2.3(6) . . . . ?
C4 C5 C6 C7 179.1(4) . . . . ?
Zn1 O5 C7 O4 -17.0(5) 3_665 . . . ?
Zn1 O5 C7 O4 -171.2(2) 1_545 . . . ?
Zn1 O5 C7 C6 164.4(2) 3_665 . . . ?
Zn1 O5 C7 C6 10.2(4) 1_545 . . . ?
N1 C6 C7 O4 80.5(4) . . . . ?
C5 C6 C7 O4 -96.4(4) . . . . ?
N1 C6 C7 O5 -100.7(4) . . . . ?
C5 C6 C7 O5 82.4(4) . . . . ?
