Preparation, characterization and luminescence-sensing properties of two ZnII MOFs with mixed 5-amino-2,4,6-tribromoisophthalic acid and bipyridyl-type ligands
Xu, Jie; Zhang, Kou-Lin; Acta Crystallographica Section C Structural Chemistry 75 (2019) –; doi:10.1107/S2053229619007435

data_2021658
_publ_section_title
;
 Preparation, characterization and luminescence-sensing properties of two
 ZnII MOFs with mixed 5-amino-2,4,6-tribromoisophthalic acid and
 bipyridyl-type ligands
;
_journal_coeditor_code           YF3173
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229619007435
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Zn (C8 H2 Br3 N O4) (C13 H14 N2)], C3 H7 N O'
_chemical_formula_moiety         'C21 H16 Br3 N3 O4 Zn, C3 H7 N O'
_chemical_formula_sum            'C24 H23 Br3 N4 O5 Zn'
_chemical_formula_weight         752.55
_chemical_name_systematic
;Poly[[(\m-5-amino-2,4,6-tribromoisophthalato-\k^2^<i>O</i>^1^:<i>O</i>^3^)[\m-1,3-bis(pyridin-4-yl)propane-\k^2^<i>N</i>:<i>N</i>']zinc(II)]
dimethylformamide monosolvate]
;
_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   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 93.6833(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6877(2)
_cell_length_b                   15.1790(3)
_cell_length_c                   20.9944(4)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1382
_cell_measurement_theta_min      2.3612
_cell_volume                     2762.83(10)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2008) and DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
SHELXTL (Bruker, 2008)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXL2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41610
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.944
_exptl_absorpt_coefficient_mu    5.269
_exptl_absorpt_correction_T_max  0.387
_exptl_absorpt_correction_T_min  0.294
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       block
_exptl_crystal_F_000             370
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.746
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6330
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+2.4762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                4467
_reflns_number_total             6330
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3173sup1.cif
_cod_data_source_block           1
_cod_database_code               2021658
_shelx_hkl_checksum              67772
_shelx_res_checksum              35998
_cod_database_fobs_code 2021658