#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:31:19 +0100 (jue 24 de mar de 2016) $
#$Revision: 179533 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/02/4500289.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_4500289
loop_
_publ_author_name
'Aijaz, Arshad'
'Sañudo, E. Carolina'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Construction of Coordination Polymers with a Bifurcating Ligand:
 Synthesis, Structure, Photoluminescence, and Magnetic Studies
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1122
_journal_paper_doi               10.1021/cg101351b
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C13 H9 N5 O5 Zn'
_chemical_formula_sum            'C13 H9 N5 O5 Zn'
_chemical_formula_weight         380.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.000
_cell_angle_beta                 93.127(6)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.392(5)
_cell_length_b                   13.697(6)
_cell_length_c                   7.612(6)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.2
_cell_volume                     1290.1(13)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3795
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  0.8443
_exptl_absorpt_correction_T_min  0.7723
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0327
_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)+(0.0379P)²+3.1682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                1188
_reflns_number_total             1397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101351b_si_002.cif
_cod_data_source_block           3
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1290.1(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4500289
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.0000 0.0000 0.5000 0.01320(15) Uani 1 2 d S
O2 O 0.0000 -0.08669(18) 0.7500 0.0153(5) Uani 1 2 d S
O1 O 0.03740(14) 0.13401(13) 0.6189(2) 0.0153(4) Uani 1 1 d .
N1 N 0.16288(17) -0.02110(16) 0.4696(3) 0.0150(5) Uani 1 1 d .
C5 C 0.0000 0.2855(3) 0.7500 0.0146(7) Uani 1 2 d S
C1 C 0.2212(2) -0.10731(19) 0.4684(3) 0.0154(5) Uani 1 1 d .
H1 H 0.1947 -0.1684 0.4975 0.018 Uiso 1 1 calc R
N2 N 0.32783(17) 0.00976(15) 0.3883(3) 0.0118(4) Uani 1 1 d .
C3 C 0.2292(2) 0.0475(2) 0.4205(3) 0.0160(5) Uani 1 1 d .
H3 H 0.2110 0.1132 0.4092 0.019 Uiso 1 1 calc R
O3 O -0.08707(17) -0.22647(16) 0.7475(3) 0.0287(5) Uani 1 1 d .
C8 C 0.0000 0.4890(3) 0.7500 0.0124(7) Uani 1 2 d S
H8 H 0.0000 0.5569 0.7500 0.015 Uiso 1 2 calc SR
C7 C -0.08324(19) 0.43723(19) 0.8234(3) 0.0128(5) Uani 1 1 d .
C6 C -0.08055(19) 0.33589(19) 0.8328(3) 0.0137(5) Uani 1 1 d .
H6 H -0.1319 0.3022 0.8935 0.016 Uiso 1 1 calc R
N3 N 0.0000 -0.1827(2) 0.7500 0.0173(7) Uani 1 2 d S
C2 C 0.3224(2) -0.08932(19) 0.4184(3) 0.0161(5) Uani 1 1 d .
H2 H 0.3773 -0.1347 0.4066 0.019 Uiso 1 1 calc R
C4 C 0.0000 0.1755(3) 0.7500 0.0110(7) Uani 1 2 d S
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
N1 Zn1 N1 180.0 . 5_556
N1 Zn1 O1 88.64(8) . .
N1 Zn1 O1 91.36(8) 5_556 .
N1 Zn1 O1 91.36(8) . 5_556
N1 Zn1 O1 88.64(8) 5_556 5_556
O1 Zn1 O1 180.00(5) . 5_556
N1 Zn1 O2 93.79(6) . .
N1 Zn1 O2 86.21(6) 5_556 .
O1 Zn1 O2 96.20(8) . .
O1 Zn1 O2 83.80(8) 5_556 .
N1 Zn1 O2 86.21(6) . 5_556
N1 Zn1 O2 93.79(6) 5_556 5_556
O1 Zn1 O2 83.80(8) . 5_556
O1 Zn1 O2 96.20(8) 5_556 5_556
O2 Zn1 O2 180.0 . 5_556
N3 O2 Zn1 121.96(6) . 2_556
N3 O2 Zn1 121.96(6) . .
Zn1 O2 Zn1 116.08(12) 2_556 .
C4 O1 Zn1 131.16(17) . .
C3 N1 C1 105.9(2) . .
C3 N1 Zn1 124.12(18) . .
C1 N1 Zn1 129.34(18) . .
C6 C5 C6 120.6(3) 2_556 .
C6 C5 C4 119.70(16) 2_556 .
C6 C5 C4 119.70(16) . .
C2 C1 N1 109.8(2) . .
C3 N2 C2 106.9(2) . .
C3 N2 C7 125.8(2) . 8
C2 N2 C7 127.1(2) . 8
N1 C3 N2 111.1(2) . .
C7 C8 C7 118.9(3) 2_556 .
C6 C7 C8 120.8(2) . .
C6 C7 N2 120.4(2) . 8_456
C8 C7 N2 118.8(2) . 8_456
C5 C6 C7 119.2(2) . .
O3 N3 O3 121.9(3) . 2_556
O3 N3 O2 119.06(16) . .
O3 N3 O2 119.06(16) 2_556 .
C1 C2 N2 106.3(2) . .
O1 C4 O1 126.3(3) . 2_556
O1 C4 C5 116.85(16) . .
O1 C4 C5 116.85(16) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.064(2) .
Zn1 N1 2.064(2) 5_556
Zn1 O1 2.0873(19) .
Zn1 O1 2.0873(19) 5_556
Zn1 O2 2.2430(17) .
Zn1 O2 2.2430(17) 5_556
O2 N3 1.316(4) .
O2 Zn1 2.2430(17) 2_556
O1 C4 1.259(2) .
N1 C3 1.316(3) .
N1 C1 1.384(3) .
C5 C6 1.392(3) 2_556
C5 C6 1.392(3) .
C5 C4 1.507(5) .
C1 C2 1.353(4) .
N2 C3 1.362(3) .
N2 C2 1.379(3) .
N2 C7 1.430(3) 8
O3 N3 1.233(2) .
C8 C7 1.393(3) 2_556
C8 C7 1.393(3) .
C7 C6 1.390(4) .
C7 N2 1.430(3) 8_456
N3 O3 1.233(2) 2_556
C4 O1 1.259(2) 2_556
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
N1 Zn1 O2 N3 -78.07(6) . .
N1 Zn1 O2 N3 101.93(6) 5_556 .
O1 Zn1 O2 N3 -167.11(5) . .
O1 Zn1 O2 N3 12.89(5) 5_556 .
O2 Zn1 O2 N3 0(29) 5_556 .
N1 Zn1 O2 Zn1 101.93(6) . 2_556
N1 Zn1 O2 Zn1 -78.07(6) 5_556 2_556
O1 Zn1 O2 Zn1 12.89(5) . 2_556
O1 Zn1 O2 Zn1 -167.11(5) 5_556 2_556
O2 Zn1 O2 Zn1 180(100) 5_556 2_556
N1 Zn1 O1 C4 -139.47(19) . .
N1 Zn1 O1 C4 40.53(19) 5_556 .
O1 Zn1 O1 C4 -120(100) 5_556 .
O2 Zn1 O1 C4 -45.80(18) . .
O2 Zn1 O1 C4 134.20(18) 5_556 .
N1 Zn1 N1 C3 106(100) 5_556 .
O1 Zn1 N1 C3 -41.6(2) . .
O1 Zn1 N1 C3 138.4(2) 5_556 .
O2 Zn1 N1 C3 -137.7(2) . .
O2 Zn1 N1 C3 42.3(2) 5_556 .
N1 Zn1 N1 C1 -63(100) 5_556 .
O1 Zn1 N1 C1 149.2(2) . .
O1 Zn1 N1 C1 -30.8(2) 5_556 .
O2 Zn1 N1 C1 53.1(2) . .
O2 Zn1 N1 C1 -126.9(2) 5_556 .
C3 N1 C1 C2 0.1(3) . .
Zn1 N1 C1 C2 170.76(18) . .
C1 N1 C3 N2 -0.3(3) . .
Zn1 N1 C3 N2 -171.60(16) . .
C2 N2 C3 N1 0.4(3) . .
C7 N2 C3 N1 176.3(2) 8 .
C7 C8 C7 C6 3.68(17) 2_556 .
C7 C8 C7 N2 -175.9(2) 2_556 8_456
C6 C5 C6 C7 3.59(16) 2_556 .
C4 C5 C6 C7 -176.41(16) . .
C8 C7 C6 C5 -7.3(3) . .
N2 C7 C6 C5 172.34(19) 8_456 .
Zn1 O2 N3 O3 87.86(11) 2_556 .
Zn1 O2 N3 O3 -92.14(11) . .
Zn1 O2 N3 O3 -92.14(11) 2_556 2_556
Zn1 O2 N3 O3 87.86(11) . 2_556
N1 C1 C2 N2 0.2(3) . .
C3 N2 C2 C1 -0.3(3) . .
C7 N2 C2 C1 -176.2(2) 8 .
Zn1 O1 C4 O1 29.93(12) . 2_556
Zn1 O1 C4 C5 -150.07(12) . .
C6 C5 C4 O1 -31.20(14) 2_556 .
C6 C5 C4 O1 148.80(14) . .
C6 C5 C4 O1 148.80(14) 2_556 2_556
C6 C5 C4 O1 -31.20(14) . 2_556
