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_2021962
_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
'[Ni2 (C5 H6 O4)2 (C16 H18 N4)2 (H2 O)2], H2 O'
_chemical_formula_moiety         'C42 H52 N8 Ni2 O10, H2 O'
_chemical_formula_sum            'C42 H54 N8 Ni2 O11'
_chemical_formula_weight         964.35
_chemical_name_systematic
'Poly[diaquabis{\m~2~-1,4-bis[(2-methyl-1<i>H</i>-imidazol-1-yl)methyl]benzene}bis(\m~2~-glutarato)dinickel(II)] monohydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.989(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1880(10)
_cell_length_b                   15.6516(10)
_cell_length_c                   22.7466(19)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.24
_cell_volume                     4315.5(6)
_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 0.998
_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  0.0408
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31530
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.419
_diffrn_reflns_theta_min         2.239
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+11.7921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                3873
_reflns_number_total             4437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3002sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2021962
_shelx_estimated_absorpt_t_min   0.834
_shelx_estimated_absorpt_t_max   0.834
_shelx_hkl_checksum              22500
_shelx_res_checksum              26002
_cod_database_fobs_code 2021962