Metal-directed supramolecular architectures based on the bifunctional ligand 2,5-bis(1H-1,2,4-triazol-1-yl)terephthalic acid
Cai, Hua; Li, Na; Zhang, Nan; Yang, Zhenyun; Cao, Jing; Lin, Yating; Min, Nan; Wang, Jia; Acta Crystallographica Section C Structural Chemistry 76 (2020) –; doi:10.1107/S2053229620000248

data_2021955
_publ_section_title
;
 Metal-directed supramolecular architectures based on the bifunctional
 ligand 2,5-bis(1H-1,2,4-triazol-1-yl)terephthalic acid
;
_journal_coeditor_code           LF3111
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229620000248
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Ni (C12 H6 N6 O4) (H2 O)2], 2H2 O'
_chemical_formula_sum            'C12 H14 N6 Ni O8'
_chemical_formula_weight         429.00
_chemical_name_systematic
'Poly[[diaqua[\m~4~-2,5-bis(1<i>H</i>-1,2,4-triazol-1-yl)terephthalato]nickel(II)] dihydrate]'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                65.416(2)
_cell_angle_beta                 88.890(2)
_cell_angle_gamma                69.788(2)
_cell_formula_units_Z            1
_cell_length_a                   7.3533(11)
_cell_length_b                   7.9541(12)
_cell_length_c                   8.1396(12)
_cell_measurement_reflns_used    1018
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      2.78
_cell_volume                     401.92(10)
_computing_cell_refinement
;
SMART (Bruker, 2010)
;
_computing_data_collection
;
SMART (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2010)
;
_computing_publication_material
;
SHELXTL (Bruker, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2275
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.8837
_exptl_absorpt_correction_T_min  0.7507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            pale-blue
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0290P)^2^+0.3943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                1404
_reflns_number_total             1554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3111sup1.cif
_cod_data_source_block           160716b
_cod_database_code               2021955
_cod_database_fobs_code 2021955