Supramolecular frameworks formed via hydrogen bonding and non-covalent interactions and interaction energy calculations of solvent coordinated cis-dioxomolybdenum(VI) complexes derived from ONO donor aroylhydrazone: Cytotoxicity studies
Kuriakose, Daly; Prathapachandra Kurup, M.R.; Inorganica Chimica Acta 505 (2020) 119472–; doi:10.1016/j.ica.2020.119472

data_1565220
_publ_section_title
;
 Supramolecular frameworks formed via hydrogen bonding and non-covalent
 interactions and interaction energy calculations of solvent coordinated
 cis-dioxomolybdenum(VI) complexes derived from ONO donor aroylhydrazone:
 Cytotoxicity studies
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119472
_journal_paper_doi               10.1016/j.ica.2020.119472
_journal_volume                  505
_journal_year                    2020
_chemical_formula_moiety         'C21 H17 I2 Mo N3 O5'
_chemical_formula_sum            'C21 H17 I2 Mo N3 O5'
_chemical_formula_weight         741.12
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                110.506(2)
_cell_angle_beta                 99.493(2)
_cell_angle_gamma                90.853(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4410(4)
_cell_length_b                   12.1874(6)
_cell_length_c                   12.3119(5)
_cell_measurement_reflns_used    4854
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.294
_cell_measurement_theta_min      1.790
_cell_volume                     1166.45(9)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14221
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_min         1.790
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_exptl_transmission_factor_max   0.321
_exptl_transmission_factor_min   0.253
_refine_diff_density_max         1.469
_refine_diff_density_min         -1.776
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+2.1348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4854
_reflns_number_total             5794
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Complex4.cif
_cod_data_source_block           shelx
_cod_database_code               1565220
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              49072
_shelx_hkl_checksum              88021