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_7241176
_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         'C52 H32 N8 O4 Zn2, 3(C O), 7(O)'
_chemical_formula_sum            'C52 H32 N8 O4 Zn2'
_chemical_formula_weight         963.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-04-27
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-06-02 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                87.203(2)
_cell_angle_beta                 76.153(2)
_cell_angle_gamma                70.627(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4106(3)
_cell_length_b                   12.2137(3)
_cell_length_c                   20.5158(6)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.8000
_cell_measurement_theta_min      3.8150
_cell_volume                     2617.46(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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   -110.00 -18.00   1.00   15.00    --  -38.50 -37.00 120.00   92
  2  \w    -64.00  30.00   1.00   15.00    --  -38.50  57.00 -90.00   94
  3  \w     23.00  97.00   1.00   15.00    --   43.56-125.00-180.00   74
  4  \w     18.00 112.00   1.00   15.00    --   43.56  57.00 120.00   94
  5  \w     13.00 115.00   1.00   15.00    --   43.56  77.00   0.00  102
  6  \w      1.00  82.00   1.00   15.00    --   43.56 -99.00-120.00   81
  7  \w     28.00 109.00   1.00   25.00    --  107.70 -94.00 -60.00   81
  8  \w     39.00 134.00   1.00   25.00    --  107.70 -61.00  30.00   95
  9  \w     28.00 109.00   1.00   25.00    --  107.70 -94.00  30.00   81
 10  \w     91.00 178.00   1.00   25.00    --  107.70  30.00 120.00   87
 11  \w     34.00 127.00   1.00   25.00    --  107.70 -30.00 -60.00   93
 12  \w     95.00 177.00   1.00   25.00    --  107.70 125.00   0.00   82
 13  \w     43.00 110.00   1.00   25.00    --  107.70 -45.00-120.00   67
 14  \w     78.00 129.00   1.00   25.00    --  107.70 -30.00  60.00   51
 15  \w    114.00 141.00   1.00   25.00    --  107.70  30.00-150.00   27
 16  \w     80.00 112.00   1.00   25.00    --  107.70-106.00 142.00   32
 17  \w     49.00 120.00   1.00   25.00    --  107.70-125.00-120.00   71
 18  \w    140.00 178.00   1.00   25.00    --  107.70  30.00  60.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0028434000
_diffrn_orient_matrix_UB_12      -0.0250976000
_diffrn_orient_matrix_UB_13      -0.0733295000
_diffrn_orient_matrix_UB_21      -0.0202716000
_diffrn_orient_matrix_UB_22      0.1287656000
_diffrn_orient_matrix_UB_23      -0.0155207000
_diffrn_orient_matrix_UB_31      0.1458750000
_diffrn_orient_matrix_UB_32      -0.0261967000
_diffrn_orient_matrix_UB_33      -0.0192321000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21878
_diffrn_reflns_theta_full        75.14
_diffrn_reflns_theta_max         75.14
_diffrn_reflns_theta_min         3.84
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brownish
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.00000(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         10412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.793
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1133P)^2^+1.5418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.1992
_reflns_number_gt                8094
_reflns_number_total             10412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ra05168c2.cif
_cod_data_source_block           exp_200
_cod_depositor_comments
'Adding full bibliography for 7241176--7241177.cif.'
_cod_original_cell_volume        2617.48(12)
_cod_database_code               7241176
_chemical_oxdiff_usercomment     Cu
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3BA(H3BA,H3BB), C7DA(H7DA,H7DB)
2.b Aromatic/amide H refined with riding coordinates:
 C0EA(H0EA), C1BA(H1BA), C1DA(H1DA), C1EA(H1EA), C2CA(H2CA), C2DA(H2DA),
 C2EA(H2EA), C3CA(H3CA), C3DA(H3DA), C3EA(H3EA), C4CA(H4CA), C4DA(H4DA),
 C4EA(H4EA), C5BA(H5BA), C5EA(H5EA), C6(H6), C6AA(H6AA), C6DA(H6DA), C6EA(H6EA),
  C7AA(H7AA), C7EA(H7EA), C8BA(H8BA), C8DA(H8DA), C9CA(H9CA), C9DA(H9DA),
 C9EA(H9EA), C10(H10), C13(H13)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.012
_oxdiff_exptl_absorpt_empirical_full_min 0.439