#------------------------------------------------------------------------------
#$Date: 2016-03-24 13:58:10 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179647 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/00/4510081.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_4510081
loop_
_publ_author_name
'Yang, Jin-Xia'
'Qin, Ye-Yan'
'Cheng, Jian-Kai'
'Yao, Yuan-Gen'
_publ_section_title
;
 Tuning Different Kinds of Entangled Networks by Varying N-Donor Ligands:
 From Self-Penetrating to Multi-interpenetrating
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1047
_journal_paper_doi               10.1021/cg401519w
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C14 H16 N4 O4 Zn'
_chemical_formula_sum            'C14 H16 N4 O4 Zn'
_chemical_formula_weight         369.70
_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                96.118(6)
_cell_angle_beta                 110.718(9)
_cell_angle_gamma                98.952(6)
_cell_formula_units_Z            2
_cell_length_a                   8.1767(7)
_cell_length_b                   9.8286(5)
_cell_length_c                   10.5904(12)
_cell_measurement_reflns_used    1312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0600
_cell_measurement_theta_min      2.7310
_cell_volume                     774.24(13)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5160
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380.0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0473
_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)+(0.0425P)²+0.0738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                2102
_reflns_number_total             2726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401519w_si_002.cif
_cod_data_source_block           Compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        774.24(12)
_cod_database_code               4510081
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 -0.02958(6) 0.33453(4) 0.22304(5) 0.02951(18) Uani 1 1 d .
C1 C -0.2964(6) 0.4813(5) 0.1560(5) 0.0402(11) Uani 1 1 d .
C2 C -0.4552(6) 0.5268(4) 0.0633(4) 0.0373(11) Uani 1 1 d .
H2A H -0.4926 0.6005 0.1004 0.045 Uiso 1 1 calc R
C3 C 0.0090(6) 0.1438(4) 0.3908(4) 0.0339(10) Uani 1 1 d .
C4 C -0.0314(6) 0.0556(4) 0.4857(4) 0.0376(11) Uani 1 1 d .
H4A H -0.1071 0.0818 0.5276 0.045 Uiso 1 1 calc R
C5 C -0.0199(7) 0.2719(5) -0.0588(5) 0.0481(13) Uani 1 1 d .
H5A H -0.1021 0.3277 -0.0922 0.058 Uiso 1 1 calc R
C6 C 0.0688(8) 0.2146(5) -0.1281(5) 0.0561(15) Uani 1 1 d .
H6A H 0.0593 0.2224 -0.2170 0.067 Uiso 1 1 calc R
C7 C 0.1456(6) 0.1570(4) 0.0734(5) 0.0418(12) Uani 1 1 d .
H7A H 0.2008 0.1158 0.1480 0.050 Uiso 1 1 calc R
C8 C 0.2942(8) 0.0627(6) -0.0799(7) 0.082(2) Uani 1 1 d .
H8A H 0.2228 -0.0275 -0.1325 0.099 Uiso 1 1 calc R
H8B H 0.3389 0.1113 -0.1400 0.099 Uiso 1 1 calc R
C9 C 0.4396(8) 0.0394(6) 0.0261(6) 0.077(2) Uani 1 1 d .
H9A H 0.3969 -0.0148 0.0837 0.093 Uiso 1 1 calc R
H9B H 0.5102 0.1285 0.0818 0.093 Uiso 1 1 calc R
C10 C 0.3459(7) 0.4921(4) 0.2993(5) 0.0456(12) Uani 1 1 d .
H10A H 0.3684 0.4261 0.2412 0.055 Uiso 1 1 calc R
C11 C 0.4651(6) 0.6090(4) 0.3778(5) 0.0445(12) Uani 1 1 d .
H11A H 0.5823 0.6381 0.3848 0.053 Uiso 1 1 calc R
C12 C 0.2110(6) 0.5974(4) 0.4063(4) 0.0344(10) Uani 1 1 d .
H12A H 0.1243 0.6197 0.4380 0.041 Uiso 1 1 calc R
C13 C 0.4468(6) 0.8126(4) 0.5350(4) 0.0379(11) Uani 1 1 d .
H13A H 0.5629 0.8124 0.6035 0.045 Uiso 1 1 calc R
H13B H 0.3678 0.8298 0.5822 0.045 Uiso 1 1 calc R
C14 C 0.4650(6) 0.9290(4) 0.4537(5) 0.0397(11) Uani 1 1 d .
H14A H 0.5463 0.9129 0.4082 0.048 Uiso 1 1 calc R
H14B H 0.3495 0.9277 0.3837 0.048 Uiso 1 1 calc R
O1 O -0.2474(4) 0.3803(3) 0.1011(3) 0.0464(8) Uani 1 1 d .
O2 O -0.2180(5) 0.5417(4) 0.2758(4) 0.0575(10) Uani 1 1 d .
O3 O -0.0939(4) 0.2276(3) 0.3501(3) 0.0404(8) Uani 1 1 d .
O4 O 0.1315(5) 0.1301(3) 0.3534(4) 0.0574(10) Uani 1 1 d .
N1 N 0.0295(5) 0.2354(3) 0.0698(4) 0.0346(9) Uani 1 1 d .
N2 N 0.1754(5) 0.1430(4) -0.0424(4) 0.0453(10) Uani 1 1 d .
N3 N 0.1878(5) 0.4850(3) 0.3179(3) 0.0324(9) Uani 1 1 d .
N4 N 0.3751(5) 0.6754(3) 0.4448(4) 0.0346(9) 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
O1 Zn1 O3 107.29(13) . .
O1 Zn1 N3 119.58(13) . .
O3 Zn1 N3 112.44(13) . .
O1 Zn1 N1 95.26(14) . .
O3 Zn1 N1 119.83(13) . .
N3 Zn1 N1 102.00(14) . .
O2 C1 O1 124.0(4) . .
O2 C1 C2 120.4(4) . .
O1 C1 C2 115.5(4) . .
C2 C2 C1 125.7(5) 2_465 .
C2 C2 H2A 117.2 2_465 .
C1 C2 H2A 117.2 . .
O4 C3 O3 124.0(4) . .
O4 C3 C4 120.2(4) . .
O3 C3 C4 115.8(4) . .
C4 C4 C3 124.6(6) 2_556 .
C4 C4 H4A 117.7 2_556 .
C3 C4 H4A 117.7 . .
C6 C5 N1 109.5(5) . .
C6 C5 H5A 125.2 . .
N1 C5 H5A 125.2 . .
C5 C6 N2 106.3(5) . .
C5 C6 H6A 126.8 . .
N2 C6 H6A 126.8 . .
N1 C7 N2 112.0(4) . .
N1 C7 H7A 124.0 . .
N2 C7 H7A 124.0 . .
C9 C8 N2 117.3(5) . .
C9 C8 H8A 108.0 . .
N2 C8 H8A 108.0 . .
C9 C8 H8B 108.0 . .
N2 C8 H8B 108.0 . .
H8A C8 H8B 107.2 . .
C8 C9 C9 112.7(6) . 2_655
C8 C9 H9A 109.1 . .
C9 C9 H9A 109.1 2_655 .
C8 C9 H9B 109.1 . .
C9 C9 H9B 109.1 2_655 .
H9A C9 H9B 107.8 . .
C11 C10 N3 110.2(4) . .
C11 C10 H10A 124.9 . .
N3 C10 H10A 124.9 . .
C10 C11 N4 105.0(4) . .
C10 C11 H11A 127.5 . .
N4 C11 H11A 127.5 . .
N3 C12 N4 111.3(4) . .
N3 C12 H12A 124.4 . .
N4 C12 H12A 124.4 . .
N4 C13 C14 111.1(3) . .
N4 C13 H13A 109.4 . .
C14 C13 H13A 109.4 . .
N4 C13 H13B 109.4 . .
C14 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
C14 C14 C13 111.2(5) 2_676 .
C14 C14 H14A 109.4 2_676 .
C13 C14 H14A 109.4 . .
C14 C14 H14B 109.4 2_676 .
C13 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C1 O1 Zn1 113.7(3) . .
C3 O3 Zn1 111.8(3) . .
C7 N1 C5 104.9(4) . .
C7 N1 Zn1 131.2(3) . .
C5 N1 Zn1 122.0(3) . .
C7 N2 C6 107.2(4) . .
C7 N2 C8 128.9(5) . .
C6 N2 C8 123.8(5) . .
C12 N3 C10 105.7(3) . .
C12 N3 Zn1 128.9(3) . .
C10 N3 Zn1 125.3(3) . .
C12 N4 C11 107.9(3) . .
C12 N4 C13 127.2(4) . .
C11 N4 C13 124.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.946(3) .
Zn1 O3 1.955(3) .
Zn1 N3 1.990(3) .
Zn1 N1 2.045(3) .
C1 O2 1.232(5) .
C1 O1 1.285(5) .
C1 C2 1.491(6) .
C2 C2 1.282(8) 2_465
C2 H2A 0.9300 .
C3 O4 1.220(5) .
C3 O3 1.267(5) .
C3 C4 1.483(6) .
C4 C4 1.299(8) 2_556
C4 H4A 0.9300 .
C5 C6 1.341(7) .
C5 N1 1.381(6) .
C5 H5A 0.9300 .
C6 N2 1.359(6) .
C6 H6A 0.9300 .
C7 N1 1.305(5) .
C7 N2 1.330(6) .
C7 H7A 0.9300 .
C8 C9 1.386(8) .
C8 N2 1.472(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C9 1.554(10) 2_655
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.355(6) .
C10 N3 1.368(6) .
C10 H10A 0.9300 .
C11 N4 1.376(5) .
C11 H11A 0.9300 .
C12 N3 1.311(5) .
C12 N4 1.334(5) .
C12 H12A 0.9300 .
C13 N4 1.468(5) .
C13 C14 1.524(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C14 1.517(7) 2_676
C14 H14A 0.9700 .
C14 H14B 0.9700 .
