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_1519700
_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         'C30 H16 Co3 N8 O8, 0.5(C H4 O)'
_chemical_formula_sum            'C30.5 H18 Co3 N8 O8.5'
_chemical_formula_weight         809.32
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2014-11-09
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2014-11-10 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                63.622(11)
_cell_angle_beta                 86.489(10)
_cell_angle_gamma                74.907(10)
_cell_formula_units_Z            1
_cell_length_a                   9.2529(12)
_cell_length_b                   10.6355(11)
_cell_length_c                   11.0493(13)
_cell_measurement_reflns_used    3513
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8018
_cell_measurement_theta_min      2.9736
_cell_volume                     938.7(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -84.00    4.00   1.0000    8.4300
omega____ theta____ kappa____ phi______ frames
    -      -17.4897  -57.0000   90.0000 88

  2 omega  -49.00   55.00   1.0000    8.4300
omega____ theta____ kappa____ phi______ frames
    -      -17.4897   19.0000  -90.0000 104

  3 omega  -40.00   10.00   1.0000    8.4300
omega____ theta____ kappa____ phi______ frames
    -      -17.4897  -77.0000    0.0000 50

  4 omega  -33.00   47.00   1.0000    8.4300
omega____ theta____ kappa____ phi______ frames
    -      -17.4897   57.0000  -30.0000 80

  5 omega   20.00   57.00   1.0000    8.4300
omega____ theta____ kappa____ phi______ frames
    -       18.7397  -99.0000  -90.0000 37
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0450811000
_diffrn_orient_matrix_UB_12      0.0570853000
_diffrn_orient_matrix_UB_13      0.0131867000
_diffrn_orient_matrix_UB_21      -0.0590496000
_diffrn_orient_matrix_UB_22      0.0081742000
_diffrn_orient_matrix_UB_23      -0.0430882000
_diffrn_orient_matrix_UB_31      -0.0284531000
_diffrn_orient_matrix_UB_32      -0.0511901000
_diffrn_orient_matrix_UB_33      0.0558955000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6688
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0913P)^2^+3.0584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.1933
_reflns_number_gt                3302
_reflns_number_total             3840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra06273j2.cif
_cod_data_source_block           0719-ypf-081a
_cod_original_cell_volume        938.68(19)
_cod_original_formula_sum        'C30.50 H18 Co3 N8 O8.50'
_cod_database_code               1519700
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32