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_1565217
_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         'C18 H17 I2 Mo N3 O6'
_chemical_formula_sum            'C18 H17 I2 Mo N3 O6'
_chemical_formula_weight         721.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 98.043(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8615(4)
_cell_length_b                   12.0691(4)
_cell_length_c                   16.1841(7)
_cell_measurement_reflns_used    4439
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.423
_cell_measurement_theta_min      2.112
_cell_volume                     2294.09(15)
_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 0.999
_diffrn_measured_fraction_theta_max 0.991
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18520
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.423
_diffrn_reflns_theta_min         2.112
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.301
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.517
_exptl_transmission_factor_min   0.457
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+2.2377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4439
_reflns_number_total             5761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Complex1.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565217
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.438
_shelx_estimated_absorpt_t_max   0.558
_shelx_res_checksum              81577
_shelx_hkl_checksum              2716