Synthesis and structures of tetrahedral zinc(II) complexes bearing indomethacin and nitrogen donor ligands
Nnabuike, Ginikachukwu Grace; Salunke-Gawali, Sunita; Patil, Archana S.; Butcher, Ray J.; Obaleye, Joshua Ayoola; Inorganica Chimica Acta 513 (2020) 119941–; doi:10.1016/j.ica.2020.119941

data_1564011
_publ_section_title
;
 Synthesis and structures of tetrahedral zinc(II) complexes bearing
 indomethacin and nitrogen donor ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119941
_journal_paper_doi               10.1016/j.ica.2020.119941
_journal_volume                  513
_journal_year                    2020
_chemical_formula_moiety         'C48 H38 Cl2 N4 O8 Zn'
_chemical_formula_sum            'C48 H38 Cl2 N4 O8 Zn'
_chemical_formula_weight         935.09
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                91.001(3)
_cell_angle_beta                 96.617(2)
_cell_angle_gamma                107.629(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9428(7)
_cell_length_b                   11.0258(9)
_cell_length_c                   22.7888(19)
_cell_measurement_reflns_used    4734
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.734
_cell_measurement_theta_min      2.412
_cell_volume                     2124.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25827
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_min         3.040
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       prism
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+0.9172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0949
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4759
_reflns_number_total             7656
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ZI-2.cif
_cod_data_source_block           shelx
_cod_database_code               1564011
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              56072
_shelx_hkl_checksum              85818