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_2021954
_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          '[Co (C12 H6 N6 O4) (H2 O1)2]'
_chemical_formula_moiety         'C12 H10 Co N6 O6'
_chemical_formula_sum            'C12 H10 Co N6 O6'
_chemical_formula_weight         393.19
_chemical_name_systematic
Poly[diaqua[\m~4~-2,5-bis(1<i>H</i>-1,2,4-triazol-1-yl)terephthalato]cobalt(II)]
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.484(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.134(3)
_cell_length_b                   9.882(3)
_cell_length_c                   10.300(4)
_cell_measurement_reflns_used    959
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.88
_cell_volume                     714.0(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3624
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_T_max  0.8851
_exptl_absorpt_correction_T_min  0.7704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            pale-red
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.807
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0598P)^2^+0.5618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                1007
_reflns_number_total             1408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3111sup1.cif
_cod_data_source_block           160717a
_cod_original_cell_volume        714.0(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2021954
_cod_database_fobs_code 2021954