#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:00:24 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180407 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/76/7207640.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_7207640
loop_
_publ_author_name
'Qin, Jian-Hua'
'Ma, Lu-Fang'
'Hu, Yue'
'Wang, Li-Ya'
_publ_section_title
;
 Syntheses, structures and photoluminescence of five zinc(ii) coordination
 polymers based on 5-methoxyisophthalate and flexible N-donor ancillary
 ligands
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2891
_journal_paper_doi               10.1039/c2ce06581a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C13 H11 N2 O5 Zn'
_chemical_formula_weight         340.61
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                99.4450(10)
_cell_angle_beta                 101.3820(10)
_cell_angle_gamma                106.4880(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3071(10)
_cell_length_b                   8.3924(11)
_cell_length_c                   10.1349(13)
_cell_measurement_reflns_used    2927
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.60
_cell_volume                     645.73(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4925
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_T_max  0.7689
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0235
_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)+(0.0263P)²+0.3506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                2178
_reflns_number_total             2384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06581a.txt
_cod_data_source_block           x0027
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        645.72(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207640
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.65964(3) 0.46582(3) 0.88912(2) 0.02226(9) Uani 1 1 d .
O1 O 0.82378(19) 0.60119(19) 0.79811(14) 0.0298(3) Uani 1 1 d .
O2 O 0.6325(2) 0.3832(2) 0.63784(16) 0.0333(4) Uani 1 1 d .
O3 O 0.55023(17) 0.46797(18) 0.14926(14) 0.0250(3) Uani 1 1 d .
O4 O 0.78850(19) 0.59564(19) 0.08825(14) 0.0289(3) Uani 1 1 d .
O5 O 1.2214(2) 0.9221(2) 0.55561(15) 0.0362(4) Uani 1 1 d .
N1 N 0.6665(2) 0.2348(2) 0.90821(17) 0.0250(4) Uani 1 1 d .
N2 N 0.7939(2) 0.0541(2) 0.97258(19) 0.0297(4) Uani 1 1 d .
C1 C 0.5601(3) 0.0710(3) 0.8418(2) 0.0310(5) Uani 1 1 d .
H1 H 0.4519 0.0422 0.7797 0.037 Uiso 1 1 calc R
C2 C 0.6371(3) -0.0412(3) 0.8808(2) 0.0357(5) Uani 1 1 d .
H2 H 0.5928 -0.1597 0.8514 0.043 Uiso 1 1 calc R
C3 C 0.8063(3) 0.2191(3) 0.9864(2) 0.0285(5) Uani 1 1 d .
H3 H 0.9003 0.3101 1.0432 0.034 Uiso 1 1 calc R
C4 C 0.9305(3) -0.0080(3) 1.0388(2) 0.0348(5) Uani 1 1 d .
H4A H 0.8799 -0.1267 1.0406 0.042 Uiso 1 1 calc R
H4B H 0.9819 0.0579 1.1336 0.042 Uiso 1 1 calc R
C5 C 0.7574(3) 0.5167(3) 0.6709(2) 0.0235(4) Uani 1 1 d .
C6 C 0.8359(3) 0.5915(3) 0.5642(2) 0.0219(4) Uani 1 1 d .
C7 C 0.9972(3) 0.7173(3) 0.6026(2) 0.0246(4) Uani 1 1 d .
H7 H 1.0608 0.7508 0.6947 0.030 Uiso 1 1 calc R
C8 C 1.0657(3) 0.7944(3) 0.5049(2) 0.0247(4) Uani 1 1 d .
C9 C 0.9738(3) 0.7394(3) 0.3664(2) 0.0249(4) Uani 1 1 d .
H9 H 1.0206 0.7864 0.2999 0.030 Uiso 1 1 calc R
C10 C 0.8108(3) 0.6130(3) 0.3276(2) 0.0214(4) Uani 1 1 d .
C11 C 0.7413(3) 0.5391(3) 0.4257(2) 0.0228(4) Uani 1 1 d .
H11 H 0.6325 0.4552 0.3992 0.027 Uiso 1 1 calc R
C12 C 1.2886(3) 1.0123(3) 0.4604(3) 0.0363(6) Uani 1 1 d .
H12A H 1.3158 0.9363 0.3931 0.054 Uiso 1 1 calc R
H12B H 1.3919 1.1058 0.5094 0.054 Uiso 1 1 calc R
H12C H 1.2033 1.0554 0.4143 0.054 Uiso 1 1 calc R
C13 C 0.7098(3) 0.5564(3) 0.1787(2) 0.0207(4) Uani 1 1 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
O3 Zn1 O1 106.29(6) 2_666 .
O3 Zn1 N1 125.80(7) 2_666 .
O1 Zn1 N1 119.29(7) . .
O3 Zn1 O4 104.65(6) 2_666 1_556
O1 Zn1 O4 96.93(6) . 1_556
N1 Zn1 O4 97.70(7) . 1_556
O3 Zn1 O2 90.16(6) 2_666 .
O1 Zn1 O2 58.01(5) . .
N1 Zn1 O2 90.30(6) . .
O4 Zn1 O2 154.06(6) 1_556 .
O3 Zn1 C5 98.07(6) 2_666 .
O1 Zn1 C5 29.73(6) . .
N1 Zn1 C5 106.99(7) . .
O4 Zn1 C5 126.53(6) 1_556 .
O2 Zn1 C5 28.32(6) . .
C5 O1 Zn1 100.40(12) . .
C5 O2 Zn1 79.72(12) . .
C13 O3 Zn1 130.94(13) . 2_666
C13 O4 Zn1 115.42(13) . 1_554
C8 O5 C12 117.13(17) . .
C3 N1 C1 105.97(18) . .
C3 N1 Zn1 119.99(14) . .
C1 N1 Zn1 133.51(14) . .
C3 N2 C2 107.39(18) . .
C3 N2 C4 124.90(19) . .
C2 N2 C4 127.61(19) . .
C2 C1 N1 109.4(2) . .
C2 C1 H1 125.3 . .
N1 C1 H1 125.3 . .
C1 C2 N2 106.5(2) . .
C1 C2 H2 126.8 . .
N2 C2 H2 126.8 . .
N1 C3 N2 110.82(19) . .
N1 C3 H3 124.6 . .
N2 C3 H3 124.6 . .
N2 C4 C4 110.6(2) . 2_757
N2 C4 H4A 109.5 . .
C4 C4 H4A 109.5 2_757 .
N2 C4 H4B 109.5 . .
C4 C4 H4B 109.5 2_757 .
H4A C4 H4B 108.1 . .
O2 C5 O1 121.71(19) . .
O2 C5 C6 121.45(18) . .
O1 C5 C6 116.81(18) . .
O2 C5 Zn1 71.96(11) . .
O1 C5 Zn1 49.87(10) . .
C6 C5 Zn1 165.67(15) . .
C7 C6 C11 119.73(19) . .
C7 C6 C5 120.77(18) . .
C11 C6 C5 119.43(18) . .
C6 C7 C8 120.89(18) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
O5 C8 C9 124.80(19) . .
O5 C8 C7 115.71(18) . .
C9 C8 C7 119.50(19) . .
C8 C9 C10 119.62(19) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C11 C10 C9 120.68(18) . .
C11 C10 C13 119.65(18) . .
C9 C10 C13 119.67(18) . .
C10 C11 C6 119.52(19) . .
C10 C11 H11 120.2 . .
C6 C11 H11 120.2 . .
O5 C12 H12A 109.5 . .
O5 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
O5 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O4 C13 O3 123.08(18) . .
O4 C13 C10 118.38(18) . .
O3 C13 C10 118.52(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.9629(14) 2_666
Zn1 O1 1.9903(15) .
Zn1 N1 1.9949(17) .
Zn1 O4 2.0419(14) 1_556
Zn1 O2 2.4743(16) .
Zn1 C5 2.560(2) .
O1 C5 1.291(2) .
O2 C5 1.234(3) .
O3 C13 1.269(2) .
O3 Zn1 1.9629(14) 2_666
O4 C13 1.261(2) .
O4 Zn1 2.0419(14) 1_554
O5 C8 1.363(2) .
O5 C12 1.424(3) .
N1 C3 1.324(3) .
N1 C1 1.377(3) .
N2 C3 1.341(3) .
N2 C2 1.374(3) .
N2 C4 1.469(3) .
C1 C2 1.348(3) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C4 1.508(5) 2_757
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.503(3) .
C6 C7 1.385(3) .
C6 C11 1.395(3) .
C7 C8 1.395(3) .
C7 H7 0.9300 .
C8 C9 1.389(3) .
C9 C10 1.397(3) .
C9 H9 0.9300 .
C10 C11 1.390(3) .
C10 C13 1.499(3) .
C11 H11 0.9300 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
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_4
O3 Zn1 O1 C5 -77.47(13) 2_666 .
N1 Zn1 O1 C5 72.14(14) . .
O4 Zn1 O1 C5 175.02(12) 1_556 .
O2 Zn1 O1 C5 2.21(11) . .
O3 Zn1 O2 C5 106.89(12) 2_666 .
O1 Zn1 O2 C5 -2.32(12) . .
N1 Zn1 O2 C5 -127.31(13) . .
O4 Zn1 O2 C5 -18.8(2) 1_556 .
O3 Zn1 N1 C3 -152.17(15) 2_666 .
O1 Zn1 N1 C3 64.61(18) . .
O4 Zn1 N1 C3 -37.83(17) 1_556 .
O2 Zn1 N1 C3 117.41(17) . .
C5 Zn1 N1 C3 94.18(17) . .
O3 Zn1 N1 C1 37.5(2) 2_666 .
O1 Zn1 N1 C1 -105.7(2) . .
O4 Zn1 N1 C1 151.9(2) 1_556 .
O2 Zn1 N1 C1 -52.9(2) . .
C5 Zn1 N1 C1 -76.1(2) . .
C3 N1 C1 C2 0.0(3) . .
Zn1 N1 C1 C2 171.25(16) . .
N1 C1 C2 N2 -0.1(3) . .
C3 N2 C2 C1 0.2(3) . .
C4 N2 C2 C1 -176.4(2) . .
C1 N1 C3 N2 0.2(2) . .
Zn1 N1 C3 N2 -172.53(14) . .
C2 N2 C3 N1 -0.2(3) . .
C4 N2 C3 N1 176.46(19) . .
C3 N2 C4 C4 -78.7(3) . 2_757
C2 N2 C4 C4 97.3(3) . 2_757
Zn1 O2 C5 O1 3.56(18) . .
Zn1 O2 C5 C6 -174.43(18) . .
Zn1 O1 C5 O2 -4.4(2) . .
Zn1 O1 C5 C6 173.65(14) . .
O3 Zn1 C5 O2 -75.11(12) 2_666 .
O1 Zn1 C5 O2 176.0(2) . .
N1 Zn1 C5 O2 56.27(13) . .
O4 Zn1 C5 O2 169.88(11) 1_556 .
O3 Zn1 C5 O1 108.85(13) 2_666 .
N1 Zn1 C5 O1 -119.77(13) . .
O4 Zn1 C5 O1 -6.16(15) 1_556 .
O2 Zn1 C5 O1 -176.0(2) . .
O3 Zn1 C5 C6 85.3(6) 2_666 .
O1 Zn1 C5 C6 -23.5(5) . .
N1 Zn1 C5 C6 -143.3(5) . .
O4 Zn1 C5 C6 -29.7(6) 1_556 .
O2 Zn1 C5 C6 160.4(6) . .
O2 C5 C6 C7 -165.4(2) . .
O1 C5 C6 C7 16.5(3) . .
Zn1 C5 C6 C7 36.5(6) . .
O2 C5 C6 C11 17.6(3) . .
O1 C5 C6 C11 -160.45(19) . .
Zn1 C5 C6 C11 -140.5(5) . .
C11 C6 C7 C8 0.9(3) . .
C5 C6 C7 C8 -176.03(18) . .
C12 O5 C8 C9 4.2(3) . .
C12 O5 C8 C7 -175.34(19) . .
C6 C7 C8 O5 176.95(19) . .
C6 C7 C8 C9 -2.6(3) . .
O5 C8 C9 C10 -176.7(2) . .
C7 C8 C9 C10 2.8(3) . .
C8 C9 C10 C11 -1.5(3) . .
C8 C9 C10 C13 178.62(19) . .
C9 C10 C11 C6 -0.2(3) . .
C13 C10 C11 C6 179.72(18) . .
C7 C6 C11 C10 0.5(3) . .
C5 C6 C11 C10 177.46(18) . .
Zn1 O4 C13 O3 -12.9(2) 1_554 .
Zn1 O4 C13 C10 165.41(13) 1_554 .
Zn1 O3 C13 O4 -83.3(2) 2_666 .
Zn1 O3 C13 C10 98.4(2) 2_666 .
C11 C10 C13 O4 -164.53(18) . .
C9 C10 C13 O4 15.4(3) . .
C11 C10 C13 O3 13.9(3) . .
C9 C10 C13 O3 -166.24(18) . .
