#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/18/7221898.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_7221898
loop_
_publ_author_name
'Fernández, Belén'
'Seco, José Manuel'
'Cepeda, Javier'
'Calahorro, Antonio J.'
'Rodríguez-Diéguez, Antonio'
_publ_section_title
;
 Tuning the porosity through interpenetration of
 azobenzene-4,4′-dicarboxylate-based metal--organic frameworks
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7636
_journal_paper_doi               10.1039/C5CE01521A
_journal_volume                  17
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C20 H12 N5 O4 Zn'
_chemical_formula_structural     'C20 H12 N5 O4 Zn'
_chemical_formula_sum            'C20 H12 N5 O4 Zn'
_chemical_formula_weight         451.72
_chemical_name_systematic
Poly{[(mu3-4,4'-azobenzenedicarboxylate-kO:kO':kO'')(mu-3,6-bis(4-pyridyl)-1,2,4,5-tetrazine)zinc(II)]}
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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           SHELXL97
_audit_update_record
;
2015-07-28 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.150(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.981(1)
_cell_length_b                   26.778(4)
_cell_length_c                   13.660(2)
_cell_measurement_reflns_used    5236
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      2.73
_cell_volume                     2527.8(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.810
_diffrn_measured_fraction_theta_max 0.777
_diffrn_measurement_device_type  Xcalibur
_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  0.0507
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5236
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             916
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dimethylformamide'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0612
_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)+(0.0840P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                1805
_reflns_number_total             2831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01521a1.cif
_cod_data_source_block           Compound4
_cod_depositor_comments
'Adding full bibliography for 7221895--7221899.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7221898
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
Zn1 Zn 0.86657(10) 0.02820(3) 0.89347(5) 0.0294(3) Uani 1 1 d .
O1A O 1.0326(7) 0.0855(2) 0.9000(3) 0.0439(15) Uani 1 1 d .
O2A O 0.7647(8) 0.1295(3) 0.8881(5) 0.077(2) Uani 1 1 d .
C1A C 0.9382(12) 0.1256(4) 0.8898(6) 0.051(3) Uani 1 1 d .
C2A C 1.0605(11) 0.1713(4) 0.8796(7) 0.060(3) Uani 1 1 d .
C3A C 0.9788(12) 0.2174(4) 0.8526(9) 0.098(4) Uani 1 1 d .
H3A H 0.8475 0.2221 0.8548 0.118 Uiso 1 1 calc R
C4A C 1.0856(15) 0.2564(5) 0.8226(7) 0.091(3) Uani 1 1 d .
H4A H 1.0267 0.2848 0.7932 0.109 Uiso 1 1 calc R
C5A C 1.2886(10) 0.2509(4) 0.8387(7) 0.065(3) Uani 1 1 d .
C6A C 1.3753(11) 0.2101(4) 0.8772(6) 0.061(3) Uani 1 1 d .
H6A H 1.5094 0.2089 0.8917 0.073 Uiso 1 1 calc R
C7A C 1.2610(11) 0.1683(4) 0.8961(6) 0.057(3) Uani 1 1 d .
H7A H 1.3207 0.1387 0.9196 0.068 Uiso 1 1 calc R
N8A N 1.4133(9) 0.2899(3) 0.8117(6) 0.065(2) Uani 1 1 d .
N9A N 1.3316(9) 0.3224(3) 0.7553(5) 0.056(2) Uani 1 1 d .
C10A C 1.4644(10) 0.3570(4) 0.7228(6) 0.045(2) Uani 1 1 d .
C11A C 1.6531(11) 0.3640(4) 0.7644(6) 0.053(3) Uani 1 1 d .
H11A H 1.7036 0.3450 0.8190 0.064 Uiso 1 1 calc R
C12A C 1.7688(9) 0.3985(3) 0.7269(5) 0.036(2) Uani 1 1 d .
H12A H 1.8950 0.4037 0.7573 0.043 Uiso 1 1 calc R
C13A C 1.6951(9) 0.4257(3) 0.6426(5) 0.032(2) Uani 1 1 d .
C14A C 1.5010(9) 0.4209(3) 0.6018(5) 0.0291(19) Uani 1 1 d .
H14A H 1.4482 0.4403 0.5484 0.035 Uiso 1 1 calc R
C15A C 1.3875(10) 0.3856(4) 0.6441(5) 0.044(2) Uani 1 1 d .
H15A H 1.2580 0.3817 0.6180 0.052 Uiso 1 1 calc R
C16A C 1.8174(8) 0.4621(3) 0.5954(5) 0.0263(19) Uani 1 1 d .
O3A O 1.9845(6) 0.4704(2) 0.6446(3) 0.0355(13) Uani 1 1 d .
O4A O 1.7552(6) 0.48176(19) 0.5152(3) 0.0279(13) Uani 1 1 d .
N1B N 0.6375(8) 0.0221(2) 0.7889(4) 0.0330(17) Uani 1 1 d .
C2B C 0.6392(9) -0.0081(3) 0.7119(5) 0.039(2) Uani 1 1 d .
H2B H 0.7515 -0.0260 0.7066 0.047 Uiso 1 1 calc R
C3B C 0.4834(10) -0.0142(3) 0.6402(5) 0.043(2) Uani 1 1 d .
H3B H 0.4912 -0.0358 0.5876 0.052 Uiso 1 1 calc R
C4B C 0.3159(9) 0.0116(4) 0.6458(5) 0.043(3) Uani 1 1 d .
C5B C 0.3123(10) 0.0436(3) 0.7254(5) 0.043(2) Uani 1 1 d .
H5B H 0.2022 0.0622 0.7317 0.051 Uiso 1 1 calc R
C6B C 0.4755(10) 0.0472(4) 0.7948(5) 0.050(3) Uani 1 1 d .
H6B H 0.4720 0.0684 0.8486 0.060 Uiso 1 1 calc R
C7B C 0.1428(10) 0.0056(4) 0.5673(6) 0.045(2) Uani 1 1 d .
N8B N 0.1664(9) -0.0246(3) 0.4914(5) 0.066(3) Uani 1 1 d .
N9B N -0.0117(10) 0.0287(3) 0.5813(5) 0.058(2) 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
O1A Zn1 O4A 112.38(19) . 4_466
O1A Zn1 O3A 107.6(2) . 2_846
O4A Zn1 O3A 113.9(2) 4_466 2_846
O1A Zn1 N1B 121.1(2) . .
O4A Zn1 N1B 102.89(18) 4_466 .
O3A Zn1 N1B 98.4(2) 2_846 .
C1A O1A Zn1 112.0(5) . .
O2A C1A O1A 125.5(8) . .
O2A C1A C2A 120.4(9) . .
O1A C1A C2A 114.1(7) . .
C3A C2A C7A 117.5(8) . .
C3A C2A C1A 121.9(8) . .
C7A C2A C1A 120.6(8) . .
C4A C3A C2A 122.2(8) . .
C3A C4A C5A 116.7(11) . .
C6A C5A C4A 122.8(9) . .
C6A C5A N8A 116.2(7) . .
C4A C5A N8A 121.0(9) . .
C5A C6A C7A 119.1(8) . .
C2A C7A C6A 120.3(9) . .
N9A N8A C5A 115.1(7) . .
N8A N9A C10A 112.8(7) . .
C15A C10A C11A 119.8(7) . .
C15A C10A N9A 114.2(7) . .
C11A C10A N9A 126.0(8) . .
C10A C11A C12A 121.2(7) . .
C11A C12A C13A 119.4(7) . .
C12A C13A C14A 120.2(6) . .
C12A C13A C16A 121.8(6) . .
C14A C13A C16A 117.9(6) . .
C13A C14A C15A 118.0(7) . .
C10A C15A C14A 121.2(6) . .
O4A C16A O3A 124.7(6) . .
O4A C16A C13A 120.5(6) . .
O3A C16A C13A 114.8(6) . .
C16A O3A Zn1 118.2(4) . 2_856
C16A O4A Zn1 124.3(4) . 4_665
C6B N1B C2B 117.4(6) . .
C6B N1B Zn1 121.2(5) . .
C2B N1B Zn1 121.4(5) . .
N1B C2B C3B 123.0(7) . .
C4B C3B C2B 120.0(7) . .
C3B C4B C5B 117.8(7) . .
C3B C4B C7B 120.8(8) . .
C5B C4B C7B 121.4(7) . .
C6B C5B C4B 118.5(7) . .
N1B C6B C5B 123.4(7) . .
N9B C7B N8B 127.1(8) . .
N9B C7B C4B 116.8(8) . .
N8B C7B C4B 116.0(7) . .
C7B N8B N9B 116.0(7) . 3_556
C7B N9B N8B 116.7(7) . 3_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1A 1.918(6) .
Zn1 O4A 1.951(4) 4_466
Zn1 O3A 1.975(5) 2_846
Zn1 N1B 1.994(6) .
O1A C1A 1.257(10) .
O2A C1A 1.213(9) .
C1A C2A 1.509(12) .
C2A C3A 1.388(12) .
C2A C7A 1.388(10) .
C3A C4A 1.378(14) .
C4A C5A 1.410(12) .
C5A C6A 1.321(11) .
C5A N8A 1.440(11) .
C6A C7A 1.421(12) .
N8A N9A 1.247(9) .
N9A C10A 1.426(10) .
C10A C15A 1.366(10) .
C10A C11A 1.372(10) .
C11A C12A 1.373(10) .
C12A C13A 1.398(9) .
C13A C14A 1.396(9) .
C13A C16A 1.500(10) .
C14A C15A 1.408(10) .
C16A O4A 1.238(8) .
C16A O3A 1.280(7) .
O3A Zn1 1.975(5) 2_856
O4A Zn1 1.951(4) 4_665
N1B C6B 1.328(9) .
N1B C2B 1.329(9) .
C2B C3B 1.366(9) .
C3B C4B 1.369(10) .
C4B C5B 1.388(11) .
C4B C7B 1.506(10) .
C5B C6B 1.379(10) .
C7B N9B 1.281(9) .
C7B N8B 1.345(11) .
N8B N9B 1.364(9) 3_556
N9B N8B 1.364(9) 3_556
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.024 0.188 0.569 221.0 26.9
2 -0.075 0.312 0.069 221.0 26.7
3 -0.039 0.688 -0.069 221.0 27.9
4 0.002 0.812 0.431 221.0 27.6
