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_2021659
_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) (C14 H14 N4 O2) (H2 O)2], H2 O'
_chemical_formula_moiety         'C22 H20 Br3 N5 O8 Zn, H2 O'
_chemical_formula_sum            'C22 H22 Br3 N5 O9 Zn'
_chemical_formula_weight         805.54
_chemical_name_systematic
'Poly[[(\m-5-amino-2,4,6-tribromoisophthalato-\k^2^<i>O</i>^1^:<i>O</i>^3^)diaqua[\m-<i>N</i>,<i>N</i>'-bis(pyridin-4-ylmethyl)oxalamide-\k^2^<i>N</i>:<i>N</i>']zinc(II)] monohydrate]'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5083(5)
_cell_length_b                   13.8444(10)
_cell_length_c                   22.4960(12)
_cell_measurement_reflns_used    6891
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0617
_cell_measurement_theta_min      2.3323
_cell_volume                     2649.9(3)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2008)
;
_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 0.996
_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  0.0831
_diffrn_reflns_av_unetI/netI     0.1223
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24793
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         2.333
_exptl_absorpt_coefficient_mu    5.512
_exptl_absorpt_correction_T_max  0.314
_exptl_absorpt_correction_T_min  0.233
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_description       needle
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.696
_refine_diff_density_min         -1.133
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1290 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                4032
_reflns_number_total             6064
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3173sup1.cif
_cod_data_source_block           2
_cod_database_code               2021659
_shelx_hkl_checksum              60456
_shelx_res_checksum              1617
_cod_database_fobs_code 2021659