Design, structural characterization and Hirshfeld surface analysis of Ni(II) and Zn(II) coordination polymers using mixed linker synthetic strategy based on tetratopic and macrocyclic N-donor ligands
Dissem, Nour; Ferhi, Najmeddine; Maris, Thierry; Duong, Adam; Journal of Molecular Structure 1254 (2022) 132317–; doi:10.1016/j.molstruc.2021.132317

data_1565990
_publ_section_title
;
 Design, structural characterization and Hirshfeld surface analysis of
 Ni(II) and Zn(II) coordination polymers using mixed linker synthetic
 strategy based on tetratopic and macrocyclic N-donor ligands
;
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              132317
_journal_paper_doi               10.1016/j.molstruc.2021.132317
_journal_volume                  1254
_journal_year                    2022
_chemical_formula_moiety         'C37 H47 N6 O8 Zn1.5, H2 O'
_chemical_formula_sum            'C37 H49 N6 O9 Zn1.5'
_chemical_formula_weight         819.930
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_contact_author_name
;
;
_audit_creation_date             2020-12-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_cell_angle_alpha                91.260(2)
_cell_angle_beta                 99.324(2)
_cell_angle_gamma                111.144(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8822(3)
_cell_length_b                   10.8076(4)
_cell_length_c                   19.0586(4)
_cell_measurement_reflns_used    4342
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.5070
_cell_measurement_theta_min      4.4100
_cell_volume                     1866.23(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0715
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9753
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -52.00  -5.00   1.00   10.00    --  -37.29  54.00-139.00   47
  2  \w    -99.00 -58.00   1.00   10.00    --  -37.29 -54.00  76.00   41
  3  \w    -14.00  13.00   1.00   10.00    --   37.29 -54.00  76.00   27
  4  \w     39.00  64.00   1.00   10.00    --   37.29  54.00-139.00   25
  5  \w     42.00 113.00   1.00   10.00    --  107.40 -54.00  76.00   71
  6  \w     98.00 174.00   1.00   10.00    --  107.40  54.00-139.00   76
  7  \w    -26.00  27.00   1.00   10.00    --  -37.29  57.00-120.00   53
  8  \w     -8.00  44.00   1.00   10.00    --   37.29 -57.00 -30.00   52
  9  \w     17.00  51.00   1.00   10.00    --   37.29 -54.00  76.00   34
 10  \w     59.00  89.00   1.00   10.00    --   37.29-125.00-180.00   30
 11  \w     28.00  81.00   1.00   10.00    --   37.29-125.00 120.00   53
 12  \w     23.00 103.00   1.00   10.00    --   37.29  57.00 -60.00   80
 13  \w     21.00  63.00   1.00   10.00    --   37.29 -19.00 -60.00   42
 14  \w    -29.00   2.00   1.00   10.00    --   37.29 -19.00 -60.00   31
 15  \w     41.00  74.00   1.00   10.00    --   37.29 -99.00 -60.00   33
 16  \w     42.00  97.00   1.00   10.00    --  107.40 -45.00 -30.00   55
 17  \w    135.00 166.00   1.00   10.00    --  107.40  61.00 150.00   31
 18  \w     92.00 131.00   1.00   10.00    --  107.40  61.00 150.00   39
 19  \w    112.00 172.00   1.00   10.00    --  107.40  77.00   0.00   60
 20  \w     40.00 138.00   1.00   10.00    --  107.40 -15.00-150.00   98
 21  \w     39.00  68.00   1.00   10.00    --  107.40-111.00   0.00   29
 22  \w     97.00 172.00   1.00   10.00    --  107.40  45.00 -90.00   75
 23  \w     40.00 109.00   1.00   10.00    --  107.40-111.00 -30.00   69
 24  \w    102.00 127.00   1.00   10.00    --  107.40 -30.00 120.00   25
 25  \w     49.00  82.00   1.00   10.00    --  107.40 -30.00 120.00   33
 26  \w     40.00 109.00   1.00   10.00    --  107.40-111.00 120.00   69
 27  \w     65.00  90.00   1.00   10.00    --  107.40 178.00 150.00   25
 28  \w     59.00  98.00   1.00   10.00    --  107.40 -94.00-180.00   39
 29  \w     55.00 109.00   1.00   10.00    --  107.40-111.00-120.00   54
 30  \w     45.00  95.00   1.00   10.00    --  107.40 -94.00   0.00   50
 31  \w     66.00 108.00   1.00   10.00    --  107.40-111.00  90.00   42
 32  \w     41.00 102.00   1.00   10.00    --  107.40 -77.00-120.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.9753
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14335
_diffrn_reflns_point_group_measured_fraction_full 0.9985
_diffrn_reflns_point_group_measured_fraction_max 0.9753
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         72.24
_diffrn_reflns_theta_min         4.40
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       prism
_exptl_crystal_F_000             857.930
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.1729
_refine_diff_density_min         -0.6265
_refine_diff_density_rms         0.1024
_refine_ls_d_res_high            0.8095
_refine_ls_d_res_low             10.0414
_refine_ls_goodness_of_fit_ref   1.0478
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    82
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0478
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.0388
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+1.2078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                5707
_reflns_number_total             7185
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            cmpd4.cif
_cod_data_source_block           adanour
_cod_database_code               1565990
_cod_database_fobs_code 1565990