Insight into the inhibitory potential of metal complexes supported by (<i>E</i>)-2-morpholino-<i>N</i>-(thiophen-2-ylmethylene)ethanamine: synthesis, structural properties, biological evaluation and docking studies.
Nayab, Saira; Jan, Kalsoom; Kim, Seung-Hyeon; Kim, Sa-Hyun; Shams, Dilawar Farhan; Son, Younghu; Yoon, Minyoung; Lee, Hyosun; Dalton transactions (Cambridge, England : 2003) 53 (2024) 11295–11309; doi:10.1039/d4dt00362d

data_7716340
_publ_section_title
;
 Insight into the inhibitory potential of metal complexes supported by
 (<i>E</i>)-2-morpholino-<i>N</i>-(thiophen-2-ylmethylene)ethanamine:
 synthesis, structural properties, biological evaluation and docking
 studies.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11295
_journal_page_last               11309
_journal_paper_doi               10.1039/d4dt00362d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C11 H16 Cl2 N2 O S Zn'
_chemical_formula_weight         360.59
_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-2019/3
_audit_update_record
;
2024-04-30 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.682(4)
_cell_angle_beta                 108.394(4)
_cell_angle_gamma                90.304(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4460(4)
_cell_length_b                   9.2335(4)
_cell_length_c                   9.9636(5)
_cell_measurement_reflns_used    4171
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6370
_cell_measurement_theta_min      2.1990
_cell_volume                     737.24(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9294
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         2.154
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0389P)^2^+0.5216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2464
_reflns_number_total             2987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00362d2.cif
_cod_data_source_block           Zn-TEM
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716340--7716342.cif.
;
_cod_database_code               7716340
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.774
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              36775