#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:48:09 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179078 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/40/4304060.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_4304060
loop_
_publ_author_name
'Ming-Xing Li'
'Zhi-Xin Miao'
'Min Shao'
'Sheng-Wen Liang'
'Shou-Rong Zhu'
_publ_section_title
;
Metal-Organic Frameworks Constructed from
2,4,6-Tris(4-pyridyl)-1,3,5-triazine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4481
_journal_page_last               4489
_journal_paper_doi               10.1021/ic701346x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C23 H15 N6 O5 Zn'
_chemical_formula_weight         520.78
_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                101.312(2)
_cell_angle_beta                 107.147(2)
_cell_angle_gamma                112.5000(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6431(9)
_cell_length_b                   10.7674(10)
_cell_length_c                   11.9459(18)
_cell_measurement_reflns_used    2982
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.439
_cell_measurement_theta_min      2.340
_cell_volume                     1025.7(2)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ω
_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  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5342
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_T_max  0.8250
_exptl_absorpt_correction_T_min  0.7880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0404
_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)+(0.0632P)²+1.1583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                3187
_reflns_number_total             3562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701346x-file.004.cif
_cod_data_source_block           a
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304060
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.38240(4) 0.23797(4) 0.49025(3) 0.02617(15) Uani 1 1 d . . .
C1 C 0.5210(4) -0.0870(3) 0.8593(3) 0.0287(7) Uani 1 1 d . . .
C2 C 0.4366(4) -0.2579(4) 0.9421(3) 0.0311(7) Uani 1 1 d . . .
C3 C 0.7041(4) -0.0942(4) 1.0224(3) 0.0305(7) Uani 1 1 d . . .
C4 C 0.4847(4) -0.0156(3) 0.7685(3) 0.0266(7) Uani 1 1 d . . .
C5 C 0.6106(4) 0.0884(4) 0.7549(4) 0.0388(9) Uani 1 1 d . . .
H5 H 0.7197 0.1147 0.8022 0.047 Uiso 1 1 calc R . .
C6 C 0.5716(4) 0.1524(4) 0.6699(4) 0.0414(9) Uani 1 1 d . . .
H6 H 0.6567 0.2188 0.6579 0.050 Uiso 1 1 calc R . .
C7 C 0.2962(4) 0.0251(4) 0.6197(3) 0.0305(7) Uani 1 1 d . . .
H7 H 0.1886 0.0056 0.5759 0.037 Uiso 1 1 calc R . .
C8 C 0.3246(4) -0.0486(4) 0.6983(3) 0.0302(7) Uani 1 1 d . . .
C9 C 0.3032(4) -0.3862(4) 0.9418(3) 0.0355(8) Uani 1 1 d . . .
C10 C 0.1432(5) -0.4435(4) 0.8556(4) 0.0506(11) Uani 1 1 d . . .
H10 H 0.1168 -0.4018 0.7969 0.061 Uiso 1 1 calc R . .
C11 C 0.0228(5) -0.5642(5) 0.8580(5) 0.0613(13) Uani 1 1 d . . .
H11 H -0.0845 -0.6010 0.7997 0.074 Uiso 1 1 calc R . .
C12 C 0.2040(6) -0.5738(5) 1.0204(5) 0.0668(14) Uani 1 1 d . . .
H12 H 0.2262 -0.6184 1.0777 0.080 Uiso 1 1 calc R . .
C13 C 0.3349(5) -0.4523(5) 1.0277(5) 0.0546(11) Uani 1 1 d . . .
H13 H 0.4405 -0.4167 1.0883 0.065 Uiso 1 1 calc R . .
C14 C 0.8734(4) -0.0282(4) 1.1215(3) 0.0316(7) Uani 1 1 d . . .
C15 C 0.9136(4) -0.0955(4) 1.2041(3) 0.0334(8) Uani 1 1 d . . .
H15 H 0.8377 -0.1864 1.1945 0.040 Uiso 1 1 calc R . .
C16 C 0.9914(4) 0.1074(4) 1.1395(3) 0.0401(9) Uani 1 1 d . . .
H16 H 0.9693 0.1547 1.0848 0.048 Uiso 1 1 calc R . .
C17 C 0.1410(4) 0.1701(4) 0.2392(4) 0.0430(9) Uani 1 1 d . . .
H17 H 0.2191 0.2612 0.2513 0.052 Uiso 1 1 calc R . .
C18 C 0.0669(4) -0.0262(4) 0.3001(3) 0.0337(8) Uani 1 1 d . . .
H18 H 0.0935 -0.0733 0.3538 0.040 Uiso 1 1 calc R . .
C19 C 0.6928(4) 0.4059(3) 0.5324(3) 0.0286(7) Uani 1 1 d . . .
C20 C 0.8496(4) 0.4578(3) 0.5119(3) 0.0238(6) Uani 1 1 d . . .
C21 C 0.1652(4) 0.3253(4) 0.5351(3) 0.0281(7) Uani 1 1 d . . .
C22 C 0.0834(4) 0.4190(3) 0.5175(3) 0.0253(7) Uani 1 1 d . . .
C23 C -0.0656(4) 0.3800(3) 0.5293(3) 0.0259(7) Uani 1 1 d . . .
H23 H -0.1094 0.2987 0.5496 0.031 Uiso 1 1 calc R . .
N1 N 0.3958(3) -0.1981(3) 0.8582(3) 0.0332(7) Uani 1 1 d . . .
N2 N 0.5892(3) -0.2086(3) 1.0277(3) 0.0340(7) Uani 1 1 d . . .
N3 N 0.6785(3) -0.0304(3) 0.9387(3) 0.0325(6) Uani 1 1 d . . .
N4 N 0.4179(3) 0.1243(3) 0.6037(3) 0.0292(6) Uani 1 1 d . . .
N5 N 0.0502(5) -0.6305(4) 0.9378(4) 0.0607(10) Uani 1 1 d . . .
N6 N 0.1799(3) 0.1052(3) 0.3207(3) 0.0329(6) Uani 1 1 d . . .
O1 O 0.5661(3) 0.3025(2) 0.4403(2) 0.0361(6) Uani 1 1 d . . .
O2 O 0.6963(3) 0.4533(3) 0.6363(2) 0.0407(6) Uani 1 1 d . . .
O3 O 0.3085(3) 0.3757(2) 0.5344(3) 0.0364(6) Uani 1 1 d . . .
O4 O 0.0930(3) 0.2089(3) 0.5440(3) 0.0455(7) Uani 1 1 d . . .
O5W O 0.5320(7) 0.5918(7) 0.7647(5) 0.156(2) Uani 1 1 d . . .
H5WB H 0.4411 0.5254 0.7074 0.187 Uiso 1 1 d R . .
H5WA H 0.5156 0.6269 0.8267 0.234 Uiso 1 1 d R . .
H8 H 0.235(5) -0.124(4) 0.707(3) 0.039(10) Uiso 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
_geom_angle_publ_flag
O3 Zn1 O1 116.20(10) . . ?
O3 Zn1 N4 119.11(11) . . ?
O1 Zn1 N4 108.88(10) . . ?
O3 Zn1 N6 96.61(11) . . ?
O1 Zn1 N6 103.23(11) . . ?
N4 Zn1 N6 110.84(11) . . ?
N1 C1 N3 125.3(3) . . ?
N1 C1 C4 118.1(3) . . ?
N3 C1 C4 116.6(3) . . ?
N1 C2 N2 124.5(3) . . ?
N1 C2 C9 117.7(3) . . ?
N2 C2 C9 117.8(3) . . ?
N2 C3 N3 125.5(3) . . ?
N2 C3 C14 117.1(3) . . ?
N3 C3 C14 117.4(3) . . ?
C5 C4 C8 118.5(3) . . ?
C5 C4 C1 120.5(3) . . ?
C8 C4 C1 120.9(3) . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
N4 C6 C5 123.5(3) . . ?
N4 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
N4 C7 C8 122.6(3) . . ?
N4 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C7 C8 C4 119.2(3) . . ?
C7 C8 H8 123(2) . . ?
C4 C8 H8 118(2) . . ?
C10 C9 C13 117.9(3) . . ?
C10 C9 C2 120.9(3) . . ?
C13 C9 C2 121.2(3) . . ?
C9 C10 C11 118.9(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
N5 C11 C10 124.3(4) . . ?
N5 C11 H11 117.8 . . ?
C10 C11 H11 117.8 . . ?
N5 C12 C13 124.7(4) . . ?
N5 C12 H12 117.7 . . ?
C13 C12 H12 117.7 . . ?
C9 C13 C12 118.0(4) . . ?
C9 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C15 C14 C16 118.3(3) . . ?
C15 C14 C3 120.8(3) . . ?
C16 C14 C3 120.7(3) . . ?
C18 C15 C14 119.0(3) 1_656 . ?
C18 C15 H15 120.5 1_656 . ?
C14 C15 H15 120.5 . . ?
C17 C16 C14 118.9(3) 1_656 . ?
C17 C16 H16 120.5 1_656 . ?
C14 C16 H16 120.5 . . ?
N6 C17 C16 122.9(3) . 1_454 ?
N6 C17 H17 118.6 . . ?
C16 C17 H17 118.6 1_454 . ?
N6 C18 C15 123.5(3) . 1_454 ?
N6 C18 H18 118.3 . . ?
C15 C18 H18 118.3 1_454 . ?
O2 C19 O1 124.1(3) . . ?
O2 C19 C20 120.1(3) . . ?
O1 C19 C20 115.4(3) . . ?
C23 C20 C22 118.8(3) 1_655 2_666 ?
C23 C20 C19 116.5(3) 1_655 . ?
C22 C20 C19 124.6(3) 2_666 . ?
O4 C21 O3 124.9(3) . . ?
O4 C21 C22 120.5(3) . . ?
O3 C21 C22 114.5(3) . . ?
C23 C22 C20 118.9(3) . 2_666 ?
C23 C22 C21 118.6(3) . . ?
C20 C22 C21 122.5(3) 2_666 . ?
C20 C23 C22 122.3(3) 1_455 . ?
C20 C23 H23 118.8 1_455 . ?
C22 C23 H23 118.8 . . ?
C1 N1 C2 115.2(3) . . ?
C3 N2 C2 115.0(3) . . ?
C3 N3 C1 114.4(3) . . ?
C6 N4 C7 117.4(3) . . ?
C6 N4 Zn1 118.5(2) . . ?
C7 N4 Zn1 124.0(2) . . ?
C11 N5 C12 116.1(4) . . ?
C18 N6 C17 117.4(3) . . ?
C18 N6 Zn1 124.4(2) . . ?
C17 N6 Zn1 116.1(2) . . ?
C19 O1 Zn1 109.3(2) . . ?
C21 O3 Zn1 116.3(2) . . ?
H5WB O5W H5WA 109.5 . . ?
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 O3 1.925(2) . ?
Zn1 O1 1.955(2) . ?
Zn1 N4 2.037(3) . ?
Zn1 N6 2.087(3) . ?
C1 N1 1.330(4) . ?
C1 N3 1.340(4) . ?
C1 C4 1.483(4) . ?
C2 N1 1.338(4) . ?
C2 N2 1.339(4) . ?
C2 C9 1.482(5) . ?
C3 N2 1.333(4) . ?
C3 N3 1.335(4) . ?
C3 C14 1.489(5) . ?
C4 C5 1.379(5) . ?
C4 C8 1.383(4) . ?
C5 C6 1.377(5) . ?
C5 H5 0.9300 . ?
C6 N4 1.336(4) . ?
C6 H6 0.9300 . ?
C7 N4 1.344(4) . ?
C7 C8 1.377(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.99(4) . ?
C9 C10 1.381(5) . ?
C9 C13 1.386(5) . ?
C10 C11 1.385(6) . ?
C10 H10 0.9300 . ?
C11 N5 1.324(6) . ?
C11 H11 0.9300 . ?
C12 N5 1.324(6) . ?
C12 C13 1.393(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.385(5) . ?
C14 C16 1.390(5) . ?
C15 C18 1.371(5) 1_656 ?
C15 H15 0.9300 . ?
C16 C17 1.372(5) 1_656 ?
C16 H16 0.9300 . ?
C17 N6 1.352(5) . ?
C17 C16 1.372(5) 1_454 ?
C17 H17 0.9300 . ?
C18 N6 1.332(4) . ?
C18 C15 1.371(5) 1_454 ?
C18 H18 0.9300 . ?
C19 O2 1.232(4) . ?
C19 O1 1.276(4) . ?
C19 C20 1.511(4) . ?
C20 C23 1.380(4) 1_655 ?
C20 C22 1.400(4) 2_666 ?
C21 O4 1.222(4) . ?
C21 O3 1.280(4) . ?
C21 C22 1.510(4) . ?
C22 C23 1.393(4) . ?
C22 C20 1.400(4) 2_666 ?
C23 C20 1.380(4) 1_455 ?
C23 H23 0.9300 . ?
O5W H5WB 0.8500 . ?
O5W H5WA 0.8501 . ?
