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_4329805
_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         'C5 H3 N3 Se'
_chemical_formula_sum            'C5 H3 N3 Se'
_chemical_formula_weight         184.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 111.156(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.2836(8)
_cell_length_b                   8.3584(5)
_cell_length_c                   12.7110(8)
_cell_measurement_reflns_used    3793
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.3825
_cell_measurement_theta_min      4.7784
_cell_volume                     1118.01(14)
_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 0.988
_diffrn_measured_fraction_theta_max 0.878
_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    0.1053
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3569
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         4.81
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_description       chunk
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.329
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0670P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                2140
_reflns_number_total             3569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3005272_si_002_02.cif
_cod_data_source_block           5
_cod_original_cell_volume        1118.01(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4329805