Two new isomeric zinc(II) metal‒organic frameworks based on 1,5-bis(2-methyl-1<i>H</i>-imidazol-1-yl)pentane and 5-methylisophthalate ligands
Tan, Xiong-Wen; Li, Heng-Feng; Li, Chang-Hong; Acta Crystallographica Section C 73 (2017) 78–83; doi:10.1107/S2053229616020520

data_2020709
_publ_section_title
;
 Two new isomeric zinc(II) metal--organic frameworks based on
 1,5-bis(2-methyl-1<i>H</i>-imidazol-1-yl)pentane and 5-methylisophthalate
 ligands
;
_journal_coeditor_code           FM3047
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              78
_journal_page_last               83
_journal_paper_doi               10.1107/S2053229616020520
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Zn (C9 H6 O4) (C13 H20 N4)]'
_chemical_formula_moiety         'C22 H26 N4 O4 Zn'
_chemical_formula_sum            'C22 H26 N4 O4 Zn'
_chemical_formula_weight         475.84
_chemical_name_systematic
Poly[[\m-1,5-bis(2-methyl-1<i>H</i>-imidazol-1-yl)pentane-\k^2^<i>N</i>^3^:<i>N</i>^3'^](\m-5-methylisophthalato-\k^2^<i>O</i>^1^:<i>O</i>^3^)zinc(II)]
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.315(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4910(12)
_cell_length_b                   18.7233(13)
_cell_length_c                   11.9855(17)
_cell_measurement_reflns_used    3751
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.11
_cell_volume                     2088.5(4)
_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
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Bruker, 2008)
;
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19462
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_min         2.046
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.674
_refine_diff_density_min         -1.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5131
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                3145
_reflns_number_total             5131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fm3047sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2020709--2020710.cif.'
_cod_database_code               2020709
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.829
_shelx_hkl_checksum              66598
_shelx_res_checksum              15166