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_4329804
_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 H14 Co N6 O4 Se2, 4(C5 H3 N3 Se), 2(Cl O4)
;
_chemical_formula_sum            'C30 H26 Cl2 Co N18 O12 Se6'
_chemical_formula_weight         1434.28
_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
_cell_angle_alpha                78.854(4)
_cell_angle_beta                 74.315(4)
_cell_angle_gamma                81.414(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5454(3)
_cell_length_b                   11.7953(5)
_cell_length_c                   11.8973(5)
_cell_measurement_reflns_used    4690
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      34.9644
_cell_measurement_theta_min      5.1034
_cell_volume                     1126.77(8)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_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      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16247
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.04
_diffrn_reflns_theta_min         5.28
_exptl_absorpt_coefficient_mu    5.425
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_description       prism
_exptl_crystal_F_000             693
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         9176
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0479P)^2^+0.1399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                5327
_reflns_number_total             9176
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic3005272_si_002_01.cif
_cod_data_source_block           14
_cod_database_code               4329804