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_1564012
_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         'C50 H38 Cl2 N4 O8 Zn'
_chemical_formula_sum            'C50 H38 Cl2 N4 O8 Zn'
_chemical_formula_weight         959.11
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.917(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2578(9)
_cell_length_b                   19.5617(15)
_cell_length_c                   20.9102(17)
_cell_measurement_reflns_used    6284
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.165
_cell_measurement_theta_min      2.398
_cell_volume                     4521.5(6)
_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, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0727
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62948
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_min         2.876
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       prism
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         8181
_refine_ls_number_restraints     1792
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0546P)^2^+2.3951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1275
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5120
_reflns_number_total             8181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ZI-3.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564012
_shelx_shelxl_version_number     2018/3