Synthesis, characterization and computational studies of Zn complex based on the 8-hydroxyquinoline group containing benzimidazole
Li, Shanji; Wen, Huawen; Yuan, Ningning; Xie, Pengbo; Qin, Jinlan; Wang, Zhengfang; RSC Advances 10 (2020) 32490–32496; doi:10.1039/D0RA05168C

data_7241177
_publ_section_title
;
 Synthesis, characterization and computational studies of Zn complex based
 on the 8-hydroxyquinoline group containing benzimidazole
;
_journal_issue                   54
_journal_name_full               'RSC Advances'
_journal_page_first              32490
_journal_page_last               32496
_journal_paper_doi               10.1039/D0RA05168C
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C26 H18 N4 O2, C2 H6 O1'
_chemical_formula_sum            'C28 H24 N4 O3'
_chemical_formula_weight         464.51
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-04-05
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_audit_update_record
;
2020-06-02 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.928(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8401(2)
_cell_length_b                   15.7704(3)
_cell_length_c                   16.9216(5)
_cell_measurement_reflns_used    6822
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      66.6930
_cell_measurement_theta_min      2.7025
_cell_volume                     2279.45(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5058
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9941
_diffrn_measurement_details
;
  1 omega  -73.00  -20.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7938  126.0000   60.0000 53

  2 omega   13.00  114.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7938   57.0000  -60.0000 101

  3 omega   17.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -90.0000 51

  4 omega  124.00  152.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000    0.0000 28

  5 omega   35.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -130.0000   38.0000 34

  6 omega   20.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -126.0000 -180.0000 71

  7 omega   81.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000    0.0000 26

  8 omega   12.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000    0.0000 42

  9 omega  133.00  170.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   30.0000 37

 10 omega   34.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -180.0000 26

 11 omega   30.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  120.0000 25

 12 omega   60.00  100.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   30.0000 40

 13 omega    2.00   29.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       40.7938  -38.0000 -180.0000 27

 14 omega   13.00   39.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       40.7938 -125.0000 -180.0000 26

 15 omega   50.00   95.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       40.7938 -125.0000 -180.0000 45

 16 omega   19.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  150.0000 32

 17 omega  108.00  159.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000    0.0000 51

 18 omega   17.00   52.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -180.0000 35

 19 omega   39.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000    0.0000 38

 20 omega   25.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   60.0000 26

 21 omega   46.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  -60.0000 31

 22 omega   85.00  111.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -60.0000 26

 23 omega  131.00  168.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -60.0000 37

 24 omega   37.00   63.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -60.0000 26

 25 omega   49.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  -90.0000 28

 26 omega   92.00  127.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   90.0000 35

 27 omega   15.00   41.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   90.0000 26

 28 omega   80.00  116.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -120.0000 36

 29 omega   37.00   76.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  -90.0000 39

 30 omega   20.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  120.0000 31

 31 omega   51.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  120.0000 26

 32 omega   56.00   93.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   30.0000 37

 33 omega  113.00  157.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -30.0000 44

 34 omega   83.00  124.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000    0.0000 41

 35 omega   52.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   90.0000 25

 36 omega   66.00   92.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   90.0000 26

 37 omega   23.00   54.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -120.0000 31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1216994000
_diffrn_orient_matrix_UB_12      -0.0714596000
_diffrn_orient_matrix_UB_13      0.0253380000
_diffrn_orient_matrix_UB_21      0.0084479000
_diffrn_orient_matrix_UB_22      0.0171748000
_diffrn_orient_matrix_UB_23      0.0906696000
_diffrn_orient_matrix_UB_31      -0.1327893000
_diffrn_orient_matrix_UB_32      -0.0643845000
_diffrn_orient_matrix_UB_33      -0.0039720000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19470
_diffrn_reflns_theta_full        66.93
_diffrn_reflns_theta_max         66.93
_diffrn_reflns_theta_min         3.89
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           n/a
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0726P)^2^+0.3767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                3244
_reflns_number_total             4047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ra05168c2.cif
_cod_data_source_block           exp_10738
_cod_depositor_comments
'Adding full bibliography for 7241176--7241177.cif.'
_cod_database_code               7241177
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49