Selenadiazolopyridine: A Synthon for Supramolecular Assembly and Complexes with Metallophilic Interactions
Goutam Mukherjee; Puspendra Singh; Chandrasekhar Ganguri; Sagar Sharma; Harkesh B. Singh; Nidhi Goel; Udai P. Singh; Ray J. Butcher; Inorganic Chemistry 51 (2012) 8128–8140; doi:10.1021/ic3005272

data_4329809
_publ_contact_author_address
;
Department of Chemistry
Indian Institute of Technology Bombay
Powai, Mumbai-40076
India
;
_publ_contact_author_email       chhbsia@chem.iitb.ac.in
_publ_contact_author_name        'Prof. Harkesh B. Singh'
_publ_section_title
;
 Selenadiazolopyridine: A Synthon for Supramolecular Assembly and
 Complexes with Metallophilic Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8128
_journal_page_last               8140
_journal_paper_doi               10.1021/ic3005272
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C10 H6 Ag2 N8 O6 Se2'
_chemical_formula_sum            'C10 H6 Ag2 N8 O6 Se2'
_chemical_formula_weight         707.89
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.257(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0106(3)
_cell_length_b                   11.4083(3)
_cell_length_c                   10.3530(3)
_cell_measurement_reflns_used    3101
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.4699
_cell_measurement_theta_min      4.8368
_cell_volume                     827.82(5)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2768
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         32.52
_diffrn_reflns_theta_min         4.99
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.816
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction)'
_exptl_crystal_colour            'pale yellow-orange'
_exptl_crystal_density_diffrn    2.840
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.0008(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0270P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                1589
_reflns_number_total             2768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic3005272_si_002_06.cif
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4329809