Two new Ni^II^ and Zn^II^ metal‒organic frameworks of glutarate and 1,4-bis[(2-methyl-1<i>H</i>-imidazol-1-yl)methyl]benzene ligands: syntheses, structures and luminescence sensing properties
Zhao, Fang-Hua; Li, Zhong-Lin; Zhang, Shu-Fang; Han, Jian-Hui; Zhang, Mei; Han, Jun; Lin, Yu-Wen; You, Jin-Mao; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620000042

data_2021963
_publ_section_title
;
 Two new Ni^II^ and Zn^II^ metal--organic frameworks of glutarate and
 1,4-bis[(2-methyl-1<i>H</i>-imidazol-1-yl)methyl]benzene ligands:
 syntheses, structures and luminescence sensing properties
;
_journal_coeditor_code           DG3002
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620000042
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Zn (C5 H6 O4) (C16 H18 N4)], 4H2 O'
_chemical_formula_moiety         'C21 H24 N4 O4 Zn, 4(H2 O)'
_chemical_formula_sum            'C21 H32 N4 O8 Zn'
_chemical_formula_weight         533.87
_chemical_name_systematic
'Poly[[{\m~2~-1,4-bis[(2-methyl-1<i>H</i>-imidazol-1-yl)methyl]benzene}(\m~2~-glutarato)zinc(II)] tetrahydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.470(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6488(5)
_cell_length_b                   17.7245(12)
_cell_length_c                   14.9109(10)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.66
_cell_volume                     2533.8(3)
_computing_cell_refinement
;
SMART (Bruker, 2016)
;
_computing_data_collection
;
SMART (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2016)
;
_computing_publication_material
;
SHELXTL (Bruker, 2016)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      153(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  0.0582
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48372
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.433
_diffrn_reflns_theta_min         2.298
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0356P)^2^+2.5686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                4250
_reflns_number_total             5192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3002sup1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2021963
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.822
_shelx_hkl_checksum              81711
_shelx_res_checksum              47709
_cod_database_fobs_code 2021963