A series of multidimensional MOFs incorporating a new N-heterocyclic building block: 5,5′-di(pyridin-4-yl)-3,3′-bi(1,2,4-triazole)
Yao, Peng-Fei; Li, Hai-Ye; Huang, Fu-Ping; Yu, Qing; Qin, Xao-Huan; Tang, Jie; Tao, Ye; Bian, He-Dong; RSC Advances 5 (2015) 48596–48606; doi:10.1039/C5RA06273J

data_1519702
_publ_section_title
;
 A series of multidimensional MOFs incorporating a new N-heterocyclic
 building block:
 5,5&#x2032;-di(pyridin-4-yl)-3,3&#x2032;-bi(1,2,4-triazole)
;
_journal_issue                   60
_journal_name_full               'RSC Advances'
_journal_page_first              48596
_journal_page_last               48606
_journal_paper_doi               10.1039/C5RA06273J
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         '2(C14 H9 N8 Ni0.5), 2(H2 O)'
_chemical_formula_sum            'C28 H22 N16 Ni O2'
_chemical_formula_weight         673.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-11
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2014-11-10 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.657(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1787(10)
_cell_length_b                   15.2181(11)
_cell_length_c                   10.3355(8)
_cell_measurement_reflns_used    1756
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0948
_cell_measurement_theta_min      2.8055
_cell_volume                     1434.0(2)
_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
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1623
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -86.00   -3.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427  -57.0000  -90.0000 166

  2 omega  -55.00    3.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427  -57.0000 -180.0000 116

  3 omega  -63.00  -37.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427 -178.0000   30.0000 52

  4 omega  -47.00   52.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427   77.0000   30.0000 198

  5 omega  -34.00   38.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427   57.0000 -180.0000 144

  6 omega  -11.00   32.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8146   89.0000  128.0000 86

  7 omega   35.00   76.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8146  178.0000    0.0000 82
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0135194000
_diffrn_orient_matrix_UB_12      -0.0146414000
_diffrn_orient_matrix_UB_13      -0.0626803000
_diffrn_orient_matrix_UB_21      0.0388607000
_diffrn_orient_matrix_UB_22      0.0394095000
_diffrn_orient_matrix_UB_23      -0.0091158000
_diffrn_orient_matrix_UB_31      0.0660268000
_diffrn_orient_matrix_UB_32      -0.0201605000
_diffrn_orient_matrix_UB_33      0.0276869000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11641
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.81
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87283
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            reseda
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2922
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0530
_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/[\s^2^(Fo^2^)+(0.0270P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                1951
_reflns_number_total             2922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra06273j2.cif
_cod_data_source_block           0115-ypf-007a
_cod_original_cell_volume        1433.9(2)
_cod_database_code               1519702
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32