Supramolecular frameworks of binuclear dioxomolybdenum(vi) complexes with ONS donor ligands using 4,4′-azopyridine as a pillar: crystal structure, DFT calculations and biological study
Biswal, Debanjana; Pramanik, Nikhil Ranjan; Chakrabarti, Syamal; Drew, Michael G. B.; Mitra, Payel; Acharya, Krishnendu; Biswas, Sujan; Mondal, Tapan Kumar; New J. Chem. 39 (2015) 8681–; doi:10.1039/C5NJ01899D

data_7055092
_publ_section_title
;
 Supramolecular frameworks of binuclear dioxomolybdenum(vi) complexes with
 ONS donor ligands using 4,4&#x2032;-azopyridine as a pillar: crystal
 structure, DFT calculations and biological study
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              8681
_journal_paper_doi               10.1039/C5NJ01899D
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C42 H32 Cl6 Mo2 N10 O10 S4'
_chemical_formula_weight         1369.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-24 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                67.269(6)
_cell_angle_beta                 69.255(5)
_cell_angle_gamma                67.937(6)
_cell_formula_units_Z            1
_cell_length_a                   10.9255(7)
_cell_length_b                   10.9637(7)
_cell_length_c                   13.2353(8)
_cell_measurement_reflns_used    9331
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.33
_cell_volume                     1314.00(16)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9331
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.33
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.214
_refine_diff_density_min         -2.235
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7348
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+2.0871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                5698
_reflns_number_total             7678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj01899d2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7055090--7055092.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7055092