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_7055090
_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 Br2 Cl6 Mo2 N8 O6 S4'
_chemical_formula_weight         1437.38
_chemical_name_systematic
; 
 ? 
;
_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                67.8630(10)
_cell_angle_beta                 65.7240(10)
_cell_angle_gamma                67.0800(10)
_cell_formula_units_Z            1
_cell_length_a                   11.1658(5)
_cell_length_b                   11.1797(5)
_cell_length_c                   13.1399(6)
_cell_measurement_reflns_used    3254
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.93
_cell_measurement_theta_min      2.48
_cell_volume                     1330.51(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15685
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    2.484
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4875
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+2.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                3683
_reflns_number_total             4959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj01899d2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7055090--7055092.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7055090